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0.0000000 0.0000000 0.0000000 0.0000000 - 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 - 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 - 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 - - 4.759270 2.185880 1.094200 107.188000 - - 1.0000000 0.0000000 0.0000000 0.0000000 - 0.0000000 1.0000000 0.0000000 0.0000000 - 0.0000000 0.0000000 1.0000000 0.0000000 - 0.0000000 0.0000000 0.0000000 1.0000000 - - 3.224270 1.614000 - - 1.0000000 0.0000000 - 0.0000000 1.0000000 diff --git a/O++/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt b/O++/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..66d1780 --- /dev/null +++ b/O++/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt @@ -0,0 +1,1727 @@ +Starting run at: Tue Mar 26 11:09:12 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra391 + Tue Mar 26 11:09:12 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 181 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 1.35 seconds. +--executable xjoda finished with status 0 in 1.48 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 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0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 48.5780000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.08/ 0.09 SECONDS. + @TWOEL-I, 356509 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 3168126 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1820398 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 7393486 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 12738519. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 34.96/ 35.68 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 35.06/ 36.31 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 36.39 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 181 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 39 + 2 28 + 3 28 + 4 16 + 5 28 + 6 16 + 7 16 + 8 10 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2018302 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 15 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.905300942343672 0.9200624681D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.829957214948593 0.8268831370D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.096502631745849 0.6986404944D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.099986851831105 0.1206044668D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.100084936265176 0.1839623940D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.100086444844592 0.1574558406D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.100086500533720 0.2090473569D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.100086500912411 0.2169151884D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.100086500915793 0.2728884267D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.100086500916134 0.1957091241D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.100086500916134 0.1035905259D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.100086500916404 0.6350935333D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -73.100086500916163 0.1089148771D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -73.100086500916191 0.2974511748D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.100086500915666 0.9304379489D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3128880175 -607.1645506047 Ag Ag (1) + 2 2 -2.6628978700 -72.4611348946 Ag Ag (1) + 3 68 -2.0438935680 -55.6171715069 u B3u (3) + 4 40 -2.0438935680 -55.6171715069 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 112 -1.2237975185 -33.3012234810 Au B1u (5) + 6 3 -0.4339157499 -11.8074478328 Ag Ag (1) + 7 41 -0.3366602241 -9.1609904326 u B2u (2) + 8 69 -0.3366602241 -9.1609904326 u B3u (3) + 9 113 -0.3267237594 -8.8906054819 Au B1u (5) + 10 4 -0.1813157947 -4.9338536063 Ag Ag (1) + 11 156 -0.1805296145 -4.9124605541 g B2g (7) + 12 140 -0.1805296145 -4.9124605541 g B3g (6) + 13 96 -0.1778868549 -4.8405474110 g B1g (4) + 14 5 -0.1778868549 -4.8405474110 g Ag (1) + 15 70 -0.0996863661 -2.7126039282 u B3u (3) + 16 42 -0.0996863661 -2.7126039282 u B2u (2) + 17 114 -0.0873825836 -2.3778009838 Au B1u (5) + 18 6 0.0120267297 0.3272639521 Ag Ag (1) + 19 115 0.3184486156 8.6654273719 Au B1u (5) + 20 43 0.3195821417 8.6962721863 u B2u (2) + 21 71 0.3195821417 8.6962721863 u B3u (3) + 22 172 0.3230025837 8.7893471438 u Au (8) + 23 116 0.3230025837 8.7893471438 u B1u (5) + 24 72 0.3287724016 8.9463518721 u B3u (3) + 25 44 0.3287724016 8.9463518721 u B2u (2) + 26 7 0.3996228413 10.8742903503 g Ag (1) + 27 97 0.3996228413 10.8742903503 g B1g (4) + 28 157 0.4047939983 11.0150046863 g B2g (7) + 29 141 0.4047939983 11.0150046863 g B3g (6) + 30 8 0.4067649006 11.0686356642 Ag Ag (1) + 31 45 0.6926649582 18.8483717451 u B2u (2) + 32 73 0.6926649582 18.8483717451 u B3u (3) + 33 117 0.7295378777 19.8517348940 Au B1u (5) + 34 9 1.7146162650 46.6570805703 Ag Ag (1) + 35 10 1.7605027550 47.9057154426 Ag Ag (1) + 36 158 1.7618364993 47.9420084717 g B2g (7) + 37 142 1.7618364993 47.9420084717 g B3g (6) + 38 11 1.7658498002 48.0512159407 g Ag (1) + 39 98 1.7658498002 48.0512159407 g B1g (4) + 40 143 1.7725618391 48.2338598053 g B3g (6) + 41 159 1.7725618391 48.2338598053 g B2g (7) + 42 12 1.7819862963 48.4903123210 g Ag (1) + 43 99 1.7819862963 48.4903123210 g B1g (4) + 44 118 1.8964953008 51.6062607464 Au B1u (5) + 45 46 1.8989681793 51.6735511907 u B2u (2) + 46 74 1.8989681793 51.6735511907 u B3u (3) + 47 173 1.9064227859 51.8764013497 u Au (8) + 48 119 1.9064227859 51.8764013497 u B1u (5) + 49 75 1.9189485442 52.2172445614 u B3u (3) + 50 47 1.9189485442 52.2172445614 u B2u (2) + 51 13 2.0871276765 56.7936314102 g Ag (1) + 52 100 2.0871276765 56.7936314102 g B1g (4) + 53 144 2.1007838441 57.1652346222 g B3g (6) + 54 160 2.1007838441 57.1652346222 g B2g (7) + 55 14 2.1060709652 57.3091045010 Ag Ag (1) + 56 76 3.4858342298 94.8543716961 u B3u (3) + 57 48 3.4858342298 94.8543716961 u B2u (2) + 58 120 3.5141950437 95.6261086759 Au B1u (5) + 59 121 5.1225875305 139.3926932930 Au B1u (5) + 60 77 5.1241984745 139.4365293082 u B3u (3) + 61 49 5.1241984745 139.4365293082 u B2u (2) + 62 122 5.1290350557 139.5681393717 u B1u (5) + 63 174 5.1290350557 139.5681393717 u Au (8) + 64 50 5.1371085848 139.7878312680 u B2u (2) + 65 78 5.1371085848 139.7878312680 u B3u (3) + 66 175 5.1484381226 140.0961236664 Au (8) + 67 123 5.1484381226 140.0961236664 B1u (5) + 68 79 5.1630507859 140.4937544489 u B3u (3) + 69 51 5.1630507859 140.4937544489 u B2u (2) + 70 15 5.8732965780 159.8205250070 Ag Ag (1) + 71 161 5.8762730468 159.9015188393 g B2g (7) + 72 145 5.8762730468 159.9015188393 g B3g (6) + 73 101 5.8852087879 160.1446727163 g B1g (4) + 74 16 5.8852087879 160.1446727163 g Ag (1) + 75 162 5.9001174366 160.5503576727 g B2g (7) + 76 146 5.9001174366 160.5503576727 g B3g (6) + 77 17 5.9210039157 161.1187076634 g Ag (1) + 78 102 5.9210039157 161.1187076634 g B1g (4) + 79 124 6.0745689944 165.2974258969 Au B1u (5) + 80 52 6.0787797974 165.4120076707 u B2u (2) + 81 80 6.0787797974 165.4120076707 u B3u (3) + 82 176 6.0914337905 165.7563403290 u Au (8) + 83 125 6.0914337905 165.7563403290 u B1u (5) + 84 53 6.1125973974 166.3322313503 u B2u (2) + 85 81 6.1125973974 166.3322313503 u B3u (3) + 86 18 6.8422460527 186.1869806569 Ag Ag (1) + 87 163 6.8432300732 186.2137572175 g B2g (7) + 88 147 6.8432300732 186.2137572175 g B3g (6) + 89 19 6.8462956238 186.2971750896 g Ag (1) + 90 103 6.8462956238 186.2971750896 g B1g (4) + 91 20 7.8017889551 212.2974704636 Ag Ag (1) + 92 126 11.7962211492 320.9914963628 Au B1u (5) + 93 54 11.8132671419 321.4553414054 u B2u (2) + 94 82 11.8132671419 321.4553414056 u B3u (3) + 95 127 14.8341314415 403.6572380613 Au B1u (5) + 96 83 14.8372922071 403.7432468656 u B3u (3) + 97 55 14.8372922071 403.7432468656 u B2u (2) + 98 177 14.8467802254 404.0014289686 u Au (8) + 99 128 14.8467802254 404.0014289687 u B1u (5) + 100 56 14.8626127103 404.4322527870 u B2u (2) + 101 84 14.8626127103 404.4322527870 u B3u (3) + 102 178 14.8848185158 405.0365034718 Au (8) + 103 129 14.8848185158 405.0365034718 B1u (5) + 104 85 14.9134383761 405.8152894650 u B3u (3) + 105 57 14.9134383761 405.8152894650 u B2u (2) + 106 130 17.5402613077 477.2947753794 Au B1u (5) + 107 58 17.5470415845 477.4792760915 u B2u (2) + 108 86 17.5470415845 477.4792760915 u B3u (3) + 109 21 17.5640930002 477.9432687028 Ag Ag (1) + 110 179 17.5674033534 478.0333479918 u Au (8) + 111 131 17.5674033534 478.0333479918 u B1u (5) + 112 164 17.5690541834 478.0782693598 g B2g (7) + 113 148 17.5690541834 478.0782693598 g B3g (6) + 114 104 17.5839468435 478.4835192436 g B1g (4) + 115 22 17.5839468435 478.4835192436 g Ag (1) + 116 87 17.6014125397 478.9587849995 u B3u (3) + 117 59 17.6014125397 478.9587849995 u B2u (2) + 118 149 17.6087975149 479.1597403908 g B3g (6) + 119 165 17.6087975149 479.1597403908 g B2g (7) + 120 105 17.6436479191 480.1080681013 g B1g (4) + 121 23 17.6436479191 480.1080681013 g Ag (1) + 122 24 19.9762503354 543.5814067703 Ag Ag (1) + 123 166 19.9865097896 543.8605807135 g B2g (7) + 124 150 19.9865097896 543.8605807135 g B3g (6) + 125 25 20.0175179619 544.7043559771 g Ag (1) + 126 106 20.0175179619 544.7043559771 g B1g (4) + 127 26 26.5528061942 722.5385896972 Ag Ag (1) + 128 132 36.2232753512 985.6854335845 Au B1u (5) + 129 60 36.2699891879 986.9565817049 u B2u (2) + 130 88 36.2699891879 986.9565817051 u B3u (3) + 131 27 59.2578130001 1612.4870689921 Ag Ag (1) + 132 167 59.2713284298 1612.8548425316 g B2g (7) + 133 151 59.2713284298 1612.8548425316 g B3g (6) + 134 28 59.3118787357 1613.9582724522 g Ag (1) + 135 107 59.3118787357 1613.9582724522 g B1g (4) + 136 133 70.0634973511 1906.5246887666 Au B1u (5) + 137 89 70.0706065220 1906.7181391393 u B3u (3) + 138 61 70.0706065220 1906.7181391393 u B2u (2) + 139 180 70.0919364725 1907.2985566028 u Au (8) + 140 134 70.0919364725 1907.2985566028 u B1u (5) + 141 90 70.1274944497 1908.2661383528 u B3u (3) + 142 62 70.1274944497 1908.2661383528 u B2u (2) + 143 29 79.2233556522 2155.7771048875 Ag Ag (1) + 144 135 105.4671484066 2869.9070113979 Au B1u (5) + 145 63 105.5130715946 2871.1566448725 u B2u (2) + 146 91 105.5130715946 2871.1566448726 u B3u (3) + 147 30 179.4208872931 4882.2905541005 Ag Ag (1) + 148 152 179.4309949227 4882.5655966839 g B3g (6) + 149 168 179.4309949227 4882.5655966839 g B2g (7) + 150 108 179.4612924385 4883.3900340045 g B1g (4) + 151 31 179.4612924385 4883.3900340045 g Ag (1) + 152 32 216.9938160241 5904.7019232620 Ag Ag (1) + 153 33 244.0067449821 6639.7610898945 Ag Ag (1) + 154 153 244.0099913668 6639.8494285135 g B3g (6) + 155 169 244.0099913668 6639.8494285136 g B2g (7) + 156 34 244.0197309413 6640.1144558095 g Ag (1) + 157 109 244.0197309413 6640.1144558095 g B1g (4) + 158 154 244.0359649669 6640.5562061036 g B3g (6) + 159 170 244.0359649669 6640.5562061036 g B2g (7) + 160 110 244.0586955463 6641.1747366139 g B1g (4) + 161 35 244.0586955463 6641.1747366139 g Ag (1) + 162 136 289.7461254079 7884.3929071385 Au B1u (5) + 163 92 289.7502039556 7884.5038900637 u B3u (3) + 164 64 289.7502039556 7884.5038900637 u B2u (2) + 165 137 289.7624346169 7884.8367032787 u B1u (5) + 166 181 289.7624346169 7884.8367032787 u Au (8) + 167 93 289.7828030413 7885.3909562822 u B3u (3) + 168 65 289.7828030413 7885.3909562822 u B2u (2) + 169 138 296.6776703857 8073.0098350835 Au B1u (5) + 170 66 296.7081069310 8073.8380555880 u B2u (2) + 171 94 296.7081069310 8073.8380555881 u B3u (3) + 172 36 554.7840367661 15096.4411286421 Ag Ag (1) + 173 171 554.7891641982 15096.5806531621 g B2g (7) + 174 155 554.7891641982 15096.5806531621 g B3g (6) + 175 111 554.8045301108 15096.9987809005 g B1g (4) + 176 37 554.8045301108 15096.9987809006 g Ag (1) + 177 38 580.5575922405 15797.7752282368 Ag Ag (1) + 178 139 835.4280310077 22733.1524548565 Au B1u (5) + 179 67 835.4429774795 22733.5591690336 u B2u (2) + 180 95 835.4429774796 22733.5591690337 u B3u (3) + 181 39 2066.0743574296 56220.7414729257 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2100886154 -604.3672366619 Ag Ag (1) + 2 2 -2.2961351322 -62.4810134211 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 112 -1.1297584562 -30.7422905019 Au B1u (5) + 4 40 -1.0368314234 -28.2136173836 u B2u (2) + 5 68 -1.0368314234 -28.2136173836 u B3u (3) + 6 3 -0.4200332785 -11.4296865824 Ag Ag (1) + 7 113 -0.3213488593 -8.7443470149 Au B1u (5) + 8 41 -0.3100341847 -8.4364590671 u B2u (2) + 9 69 -0.3100341847 -8.4364590671 u B3u (3) + 10 4 -0.1753281750 -4.7709221896 Ag Ag (1) + 11 156 -0.1723892253 -4.6909493040 g B2g (7) + 12 140 -0.1723892253 -4.6909493040 g B3g (6) + 13 5 -0.1637361135 -4.4554861601 g Ag (1) + 14 96 -0.1637361135 -4.4554861601 g B1g (4) + 15 114 -0.0807157794 -2.1963880197 Au B1u (5) + 16 42 -0.0667442480 -1.8162033211 u B2u (2) + 17 70 -0.0667442480 -1.8162033211 u B3u (3) + 18 6 0.0355426141 0.9671636984 Ag Ag (1) + 19 115 0.3204794456 8.7206890656 Au B1u (5) + 20 71 0.3218453500 8.7578572133 u B3u (3) + 21 43 0.3218453500 8.7578572133 u B2u (2) + 22 172 0.3259551277 8.8696899502 u Au (8) + 23 116 0.3259551277 8.8696899502 u B1u (5) + 24 44 0.3328726692 9.0579258238 u B2u (2) + 25 72 0.3328726692 9.0579258238 u B3u (3) + 26 7 0.4347067404 11.8289717809 Ag Ag (1) + 27 157 0.4428613295 12.0508694309 g B2g (7) + 28 141 0.4428613295 12.0508694309 g B3g (6) + 29 97 0.4669715107 12.7069408152 g B1g (4) + 30 8 0.4669715107 12.7069408152 g Ag (1) + 31 117 0.7509508285 20.4344109083 Au B1u (5) + 32 45 0.7928507283 21.5745651478 u B2u (2) + 33 73 0.7928507283 21.5745651478 u B3u (3) + 34 9 1.7646020453 48.0172628025 Ag Ag (1) + 35 142 1.7661628506 48.0597344736 g B3g (6) + 36 158 1.7661628506 48.0597344736 g B2g (7) + 37 98 1.7708561995 48.1874469901 g B1g (4) + 38 10 1.7708561995 48.1874469901 g Ag (1) + 39 159 1.7787244871 48.4015539824 g B2g (7) + 40 143 1.7787244871 48.4015539824 g B3g (6) + 41 11 1.7815768753 48.4791714097 Ag Ag (1) + 42 12 1.7898454767 48.7041714929 g Ag (1) + 43 99 1.7898454767 48.7041714929 g B1g (4) + 44 118 1.9144963533 52.0960942885 Au B1u (5) + 45 74 1.9190474958 52.2199371710 u B3u (3) + 46 46 1.9190474958 52.2199371710 u B2u (2) + 47 173 1.9327550187 52.5929378329 u Au (8) + 48 119 1.9327550187 52.5929378329 u B1u (5) + 49 75 1.9558517465 53.2214317489 u B3u (3) + 50 47 1.9558517465 53.2214317489 u B2u (2) + 51 13 2.1701402198 59.0525175539 Ag Ag (1) + 52 160 2.1868993113 59.5085556167 g B2g (7) + 53 144 2.1868993113 59.5085556167 g B3g (6) + 54 14 2.2372137378 60.8776807682 g Ag (1) + 55 100 2.2372137378 60.8776807682 g B1g (4) + 56 120 3.5499424668 96.5988455110 Au B1u (5) + 57 76 3.6265133259 98.6824445167 u B3u (3) + 58 48 3.6265133259 98.6824445167 u B2u (2) + 59 121 5.1307923608 139.6159580750 Au B1u (5) + 60 77 5.1327131066 139.6682242269 u B3u (3) + 61 49 5.1327131066 139.6682242269 u B2u (2) + 62 122 5.1384798802 139.8251461139 u B1u (5) + 63 174 5.1384798802 139.8251461139 u Au (8) + 64 50 5.1481066203 140.0871030283 u B2u (2) + 65 78 5.1481066203 140.0871030283 u B3u (3) + 66 123 5.1616175920 140.4547552596 B1u (5) + 67 175 5.1616175920 140.4547552596 Au (8) + 68 79 5.1790487602 140.9290814599 u B3u (3) + 69 51 5.1790487602 140.9290814599 u B2u (2) + 70 15 5.8959326995 160.4364851866 Ag Ag (1) + 71 161 5.9002152761 160.5530200194 g B2g (7) + 72 145 5.9002152761 160.5530200194 g B3g (6) + 73 16 5.9130948734 160.9034916813 g Ag (1) + 74 101 5.9130948734 160.9034916813 g B1g (4) + 75 146 5.9346759173 161.4907417395 g B3g (6) + 76 162 5.9346759173 161.4907417395 g B2g (7) + 77 17 5.9651588088 162.3202233872 g Ag (1) + 78 102 5.9651588088 162.3202233872 g B1g (4) + 79 124 6.1233174255 166.6239381461 Au B1u (5) + 80 52 6.1330868484 166.8897776567 u B2u (2) + 81 80 6.1330868484 166.8897776567 u B3u (3) + 82 176 6.1625319298 167.6910190564 u Au (8) + 83 125 6.1625319298 167.6910190564 u B1u (5) + 84 53 6.2121440976 169.0410347763 u B2u (2) + 85 81 6.2121440976 169.0410347763 u B3u (3) + 86 18 6.9188716535 188.2720692593 Ag Ag (1) + 87 163 6.9433250416 188.9374797774 g B2g (7) + 88 147 6.9433250416 188.9374797774 g B3g (6) + 89 103 7.0174579646 190.9547391689 g B1g (4) + 90 19 7.0174579646 190.9547391689 g Ag (1) + 91 20 7.8859822398 214.5884862118 Ag Ag (1) + 92 126 11.8325349026 321.9796438278 Au B1u (5) + 93 54 11.9302745103 324.6392737682 u B2u (2) + 94 82 11.9302745103 324.6392737682 u B3u (3) + 95 127 14.8604684889 404.3739055559 Au B1u (5) + 96 83 14.8646215802 404.4869169138 u B3u (3) + 97 55 14.8646215802 404.4869169138 u B2u (2) + 98 177 14.8770913448 404.8262364603 u Au (8) + 99 128 14.8770913448 404.8262364603 u B1u (5) + 100 56 14.8979095774 405.3927293705 u B2u (2) + 101 84 14.8979095774 405.3927293705 u B3u (3) + 102 178 14.9271303442 406.1878668590 Au (8) + 103 129 14.9271303442 406.1878668590 B1u (5) + 104 57 14.9648316281 407.2137709491 u B2u (2) + 105 85 14.9648316281 407.2137709491 u B3u (3) + 106 130 17.5989070647 478.8906075580 Au B1u (5) + 107 21 17.6087731681 479.1590778795 Ag Ag (1) + 108 86 17.6122952843 479.2549195350 u B3u (3) + 109 58 17.6122952843 479.2549195350 u B2u (2) + 110 164 17.6164043199 479.3667320788 g B2g (7) + 111 148 17.6164043199 479.3667320788 g B3g (6) + 112 104 17.6393362832 479.9907425235 g B1g (4) + 113 22 17.6393362832 479.9907425235 g Ag (1) + 114 179 17.6525718458 480.3509004918 u Au (8) + 115 131 17.6525718458 480.3509004918 u B1u (5) + 116 165 17.6776875147 481.0343325872 g B2g (7) + 117 149 17.6776875147 481.0343325872 g B3g (6) + 118 87 17.7201021142 482.1884925172 u B3u (3) + 119 59 17.7201021142 482.1884925172 u B2u (2) + 120 105 17.7316655210 482.5031488132 g B1g (4) + 121 23 17.7316655210 482.5031488132 g Ag (1) + 122 24 20.0337898149 545.1471356072 Ag Ag (1) + 123 166 20.0605336495 545.8748723464 g B2g (7) + 124 150 20.0605336495 545.8748723464 g B3g (6) + 125 25 20.1414121642 548.0756886180 g Ag (1) + 126 106 20.1414121642 548.0756886180 g B1g (4) + 127 26 26.6113429835 724.1314567129 Ag Ag (1) + 128 132 36.2474570718 986.3434516545 Au B1u (5) + 129 60 36.3377206885 988.7996495368 u B2u (2) + 130 88 36.3377206885 988.7996495368 u B3u (3) + 131 27 59.2873574979 1613.2910156494 Ag Ag (1) + 132 167 59.3089499950 1613.8785773664 g B2g (7) + 133 151 59.3089499950 1613.8785773664 g B3g (6) + 134 107 59.3737500642 1615.6418768940 g B1g (4) + 135 28 59.3737500642 1615.6418768940 g Ag (1) + 136 133 70.0956859851 1907.4005860259 Au B1u (5) + 137 89 70.1064501300 1907.6934932996 u B3u (3) + 138 61 70.1064501300 1907.6934932996 u B2u (2) + 139 134 70.1387527395 1908.5724919936 u B1u (5) + 140 180 70.1387527395 1908.5724919936 u Au (8) + 141 62 70.1926250644 1910.0384324799 u B2u (2) + 142 90 70.1926250644 1910.0384324799 u B3u (3) + 143 29 79.2515802153 2156.5451342935 Ag Ag (1) + 144 135 105.4786305690 2870.2194569205 Au B1u (5) + 145 91 105.5423241953 2871.9526486052 u B3u (3) + 146 63 105.5423241953 2871.9526486052 u B2u (2) + 147 30 179.4315707474 4882.5812656705 Ag Ag (1) + 148 152 179.4444563079 4882.9318995994 g B3g (6) + 149 168 179.4444563079 4882.9318995994 g B2g (7) + 150 31 179.4830767970 4883.9828165339 g Ag (1) + 151 108 179.4830767970 4883.9828165339 g B1g (4) + 152 32 217.0049453297 5905.0047670619 Ag Ag (1) + 153 33 244.0180319566 6640.0682240840 Ag Ag (1) + 154 169 244.0219776421 6640.1755916446 g B2g (7) + 155 153 244.0219776421 6640.1755916446 g B3g (6) + 156 34 244.0338153957 6640.4977132972 g Ag (1) + 157 109 244.0338153957 6640.4977132972 g B1g (4) + 158 154 244.0535473102 6641.0346459878 g B3g (6) + 159 170 244.0535473102 6641.0346459878 g B2g (7) + 160 35 244.0811768775 6641.7864847376 g Ag (1) + 161 110 244.0811768775 6641.7864847376 g B1g (4) + 162 136 289.7538374964 7884.6027637371 Au B1u (5) + 163 64 289.7587762240 7884.7371533471 u B2u (2) + 164 92 289.7587762240 7884.7371533471 u B3u (3) + 165 137 289.7735852456 7885.1401273108 u B1u (5) + 166 181 289.7735852456 7885.1401273108 u Au (8) + 167 93 289.7982441131 7885.8111292095 u B3u (3) + 168 65 289.7982441131 7885.8111292095 u B2u (2) + 169 138 296.6819420026 8073.1260716904 Au B1u (5) + 170 66 296.7183399625 8074.1165105303 u B2u (2) + 171 94 296.7183399625 8074.1165105304 u B3u (3) + 172 36 554.7869105230 15096.5193275439 Ag Ag (1) + 173 171 554.7927573066 15096.6784266121 g B2g (7) + 174 155 554.7927573066 15096.6784266122 g B3g (6) + 175 111 554.8102770864 15097.1551640587 g B1g (4) + 176 37 554.8102770864 15097.1551640587 g Ag (1) + 177 38 580.5613031445 15797.8762070690 Ag Ag (1) + 178 139 835.4293087866 22733.1872249883 Au B1u (5) + 179 67 835.4459296454 22733.6395015501 u B2u (2) + 180 95 835.4459296454 22733.6395015502 u B3u (3) + 181 39 2066.0755642548 56220.7743123100 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.05/ 2.47 seconds. +--executable xvscf finished with status 0 in 2.55 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 356509 AO integrals were read. + 581941 MO integrals (Spin case AAAA) were written to HF2AA. + 581941 MO integrals (Spin case BBBB) were written to HF2BB. + 1161421 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1820398 AO integrals were read. + 2447550 MO integrals (Spin case AAAA) were written to HF2AA. + 2447550 MO integrals (Spin case BBBB) were written to HF2BB. + 4895100 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 3168126 AO integrals were read. + 4535271 MO integrals (Spin case AAAA) were written to HF2AA. + 4535271 MO integrals (Spin case BBBB) were written to HF2BB. + 9056532 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 7393486 AO integrals were read. + 9564672 MO integrals (Spin case AAAA) were written to HF2AA. + 9564672 MO integrals (Spin case BBBB) were written to HF2BB. + 19129343 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.3128880 1 92 289.7502040 3 + 2 -2.6628979 1 93 289.7828030 3 + 3 -2.0438936 2 94 296.7081069 3 + 4 -2.0438936 3 95 835.4429775 3 + 5 -0.4339157 1 96 -0.1778869 4 + 6 -0.1813158 1 97 0.3996228 4 + 7 -0.1778869 1 98 1.7658498 4 + 8 0.0120267 1 99 1.7819863 4 + 9 0.3996228 1 100 2.0871277 4 + 10 0.4067649 1 101 5.8852088 4 + 11 1.7146163 1 102 5.9210039 4 + 12 1.7605028 1 103 6.8462956 4 + 13 1.7658498 1 104 17.5839468 4 + 14 1.7819863 1 105 17.6436479 4 + 15 2.0871277 1 106 20.0175180 4 + 16 2.1060710 1 107 59.3118787 4 + 17 5.8732966 1 108 179.4612924 4 + 18 5.8852088 1 109 244.0197309 4 + 19 5.9210039 1 110 244.0586955 4 + 20 6.8422461 1 111 554.8045301 4 + 21 6.8462956 1 112 -1.2237975 5 + 22 7.8017890 1 113 -0.3267238 5 + 23 17.5640930 1 114 -0.0873826 5 + 24 17.5839468 1 115 0.3184486 5 + 25 17.6436479 1 116 0.3230026 5 + 26 19.9762503 1 117 0.7295379 5 + 27 20.0175180 1 118 1.8964953 5 + 28 26.5528062 1 119 1.9064228 5 + 29 59.2578130 1 120 3.5141950 5 + 30 59.3118787 1 121 5.1225875 5 + 31 79.2233557 1 122 5.1290351 5 + 32 179.4208873 1 123 5.1484381 5 + 33 179.4612924 1 124 6.0745690 5 + 34 216.9938160 1 125 6.0914338 5 + 35 244.0067450 1 126 11.7962211 5 + 36 244.0197309 1 127 14.8341314 5 + 37 244.0586955 1 128 14.8467802 5 + 38 554.7840368 1 129 14.8848185 5 + 39 554.8045301 1 130 17.5402613 5 + 40 580.5575922 1 131 17.5674034 5 + 41 2066.0743574 1 132 36.2232754 5 + 42 -0.3366602 2 133 70.0634974 5 + 43 -0.0996864 2 134 70.0919365 5 + 44 0.3195821 2 135 105.4671484 5 + 45 0.3287724 2 136 289.7461254 5 + 46 0.6926650 2 137 289.7624346 5 + 47 1.8989682 2 138 296.6776704 5 + 48 1.9189485 2 139 835.4280310 5 + 49 3.4858342 2 140 -0.1805296 6 + 50 5.1241985 2 141 0.4047940 6 + 51 5.1371086 2 142 1.7618365 6 + 52 5.1630508 2 143 1.7725618 6 + 53 6.0787798 2 144 2.1007838 6 + 54 6.1125974 2 145 5.8762730 6 + 55 11.8132671 2 146 5.9001174 6 + 56 14.8372922 2 147 6.8432301 6 + 57 14.8626127 2 148 17.5690542 6 + 58 14.9134384 2 149 17.6087975 6 + 59 17.5470416 2 150 19.9865098 6 + 60 17.6014125 2 151 59.2713284 6 + 61 36.2699892 2 152 179.4309949 6 + 62 70.0706065 2 153 244.0099914 6 + 63 70.1274944 2 154 244.0359650 6 + 64 105.5130716 2 155 554.7891642 6 + 65 289.7502040 2 156 -0.1805296 7 + 66 289.7828030 2 157 0.4047940 7 + 67 296.7081069 2 158 1.7618365 7 + 68 835.4429775 2 159 1.7725618 7 + 69 -0.3366602 3 160 2.1007838 7 + 70 -0.0996864 3 161 5.8762730 7 + 71 0.3195821 3 162 5.9001174 7 + 72 0.3287724 3 163 6.8432301 7 + 73 0.6926650 3 164 17.5690542 7 + 74 1.8989682 3 165 17.6087975 7 + 75 1.9189485 3 166 19.9865098 7 + 76 3.4858342 3 167 59.2713284 7 + 77 5.1241985 3 168 179.4309949 7 + 78 5.1371086 3 169 244.0099914 7 + 79 5.1630508 3 170 244.0359650 7 + 80 6.0787798 3 171 554.7891642 7 + 81 6.1125974 3 172 0.3230026 8 + 82 11.8132671 3 173 1.9064228 8 + 83 14.8372922 3 174 5.1290351 8 + 84 14.8626127 3 175 5.1484381 8 + 85 14.9134384 3 176 6.0914338 8 + 86 17.5470416 3 177 14.8467802 8 + 87 17.6014125 3 178 14.8848185 8 + 88 36.2699892 3 179 17.5674034 8 + 89 70.0706065 3 180 70.0919365 8 + 90 70.1274944 3 181 289.7624346 8 + 91 105.5130716 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.2100886 1 92 289.7587762 3 + 2 -2.2961351 1 93 289.7982441 3 + 3 -0.4200333 1 94 296.7183400 3 + 4 -0.1753282 1 95 835.4459296 3 + 5 -0.1637361 1 96 -0.1637361 4 + 6 0.0355426 1 97 0.4669715 4 + 7 0.4347067 1 98 1.7708562 4 + 8 0.4669715 1 99 1.7898455 4 + 9 1.7646020 1 100 2.2372137 4 + 10 1.7708562 1 101 5.9130949 4 + 11 1.7815769 1 102 5.9651588 4 + 12 1.7898455 1 103 7.0174580 4 + 13 2.1701402 1 104 17.6393363 4 + 14 2.2372137 1 105 17.7316655 4 + 15 5.8959327 1 106 20.1414122 4 + 16 5.9130949 1 107 59.3737501 4 + 17 5.9651588 1 108 179.4830768 4 + 18 6.9188717 1 109 244.0338154 4 + 19 7.0174580 1 110 244.0811769 4 + 20 7.8859822 1 111 554.8102771 4 + 21 17.6087732 1 112 -1.1297585 5 + 22 17.6393363 1 113 -0.3213489 5 + 23 17.7316655 1 114 -0.0807158 5 + 24 20.0337898 1 115 0.3204794 5 + 25 20.1414122 1 116 0.3259551 5 + 26 26.6113430 1 117 0.7509508 5 + 27 59.2873575 1 118 1.9144964 5 + 28 59.3737501 1 119 1.9327550 5 + 29 79.2515802 1 120 3.5499425 5 + 30 179.4315707 1 121 5.1307924 5 + 31 179.4830768 1 122 5.1384799 5 + 32 217.0049453 1 123 5.1616176 5 + 33 244.0180320 1 124 6.1233174 5 + 34 244.0338154 1 125 6.1625319 5 + 35 244.0811769 1 126 11.8325349 5 + 36 554.7869105 1 127 14.8604685 5 + 37 554.8102771 1 128 14.8770913 5 + 38 580.5613031 1 129 14.9271303 5 + 39 2066.0755643 1 130 17.5989071 5 + 40 -1.0368314 2 131 17.6525718 5 + 41 -0.3100342 2 132 36.2474571 5 + 42 -0.0667442 2 133 70.0956860 5 + 43 0.3218453 2 134 70.1387527 5 + 44 0.3328727 2 135 105.4786306 5 + 45 0.7928507 2 136 289.7538375 5 + 46 1.9190475 2 137 289.7735852 5 + 47 1.9558517 2 138 296.6819420 5 + 48 3.6265133 2 139 835.4293088 5 + 49 5.1327131 2 140 -0.1723892 6 + 50 5.1481066 2 141 0.4428613 6 + 51 5.1790488 2 142 1.7661629 6 + 52 6.1330868 2 143 1.7787245 6 + 53 6.2121441 2 144 2.1868993 6 + 54 11.9302745 2 145 5.9002153 6 + 55 14.8646216 2 146 5.9346759 6 + 56 14.8979096 2 147 6.9433250 6 + 57 14.9648316 2 148 17.6164043 6 + 58 17.6122953 2 149 17.6776875 6 + 59 17.7201021 2 150 20.0605336 6 + 60 36.3377207 2 151 59.3089500 6 + 61 70.1064501 2 152 179.4444563 6 + 62 70.1926251 2 153 244.0219776 6 + 63 105.5423242 2 154 244.0535473 6 + 64 289.7587762 2 155 554.7927573 6 + 65 289.7982441 2 156 -0.1723892 7 + 66 296.7183400 2 157 0.4428613 7 + 67 835.4459296 2 158 1.7661629 7 + 68 -1.0368314 3 159 1.7787245 7 + 69 -0.3100342 3 160 2.1868993 7 + 70 -0.0667442 3 161 5.9002153 7 + 71 0.3218453 3 162 5.9346759 7 + 72 0.3328727 3 163 6.9433250 7 + 73 0.7928507 3 164 17.6164043 7 + 74 1.9190475 3 165 17.6776875 7 + 75 1.9558517 3 166 20.0605336 7 + 76 3.6265133 3 167 59.3089500 7 + 77 5.1327131 3 168 179.4444563 7 + 78 5.1481066 3 169 244.0219776 7 + 79 5.1790488 3 170 244.0535473 7 + 80 6.1330868 3 171 554.7927573 7 + 81 6.2121441 3 172 0.3259551 8 + 82 11.9302745 3 173 1.9327550 8 + 83 14.8646216 3 174 5.1384799 8 + 84 14.8979096 3 175 5.1616176 8 + 85 14.9648316 3 176 6.1625319 8 + 86 17.6122953 3 177 14.8770913 8 + 87 17.7201021 3 178 14.9271303 8 + 88 36.3377207 3 179 17.6525718 8 + 89 70.1064501 3 180 70.1387527 8 + 90 70.1926251 3 181 289.7735852 8 + 91 105.5423242 3 +------------------------------------------------------------------------ + -22.3128880174725 -2.66289786996332 -2.04389356797429 + -2.04389356797429 -0.433915749862890 -0.181315794709066 + -0.177886854918667 1.202672967161864E-002 0.399622841309708 + 0.406764900610794 1.71461626498242 1.76050275498389 + 1.76584980022263 1.78198629625874 2.08712767650823 + 2.10607096517425 5.87329657804176 5.88520878788754 + 5.92100391571413 6.84224605269104 6.84629562382252 + 7.80178895511731 17.5640930002399 17.5839468434947 + 17.6436479191004 19.9762503353770 20.0175179618798 + 26.5528061942333 59.2578130001338 59.3118787357289 + 79.2233556522326 179.420887293093 179.461292438535 + 216.993816024141 244.006744982121 244.019730941334 + 244.058695546286 554.784036766100 554.804530110754 + 580.557592240489 2066.07435742961 -0.336660224067013 + -9.968636611871078E-002 0.319582141724994 0.328772401628597 + 0.692664958192906 1.89896817927551 1.91894854421157 + 3.48583422980685 5.12419847453146 5.13710858478403 + 5.16305078590377 6.07877979738107 6.11259739739120 + 11.8132671419207 14.8372922071151 14.8626127103499 + 14.9134383761233 17.5470415844957 17.6014125397045 + 36.2699891878656 70.0706065219507 70.1274944497231 + 105.513071594609 289.750203955587 289.782803041253 + 296.708106931012 835.442977479548 -0.336660224067005 + -9.968636611873052E-002 0.319582141724998 0.328772401628594 + 0.692664958192911 1.89896817927551 1.91894854421155 + 3.48583422980665 5.12419847453145 5.13710858478404 + 5.16305078590375 6.07877979738110 6.11259739739121 + 11.8132671419280 14.8372922071151 14.8626127103499 + 14.9134383761233 17.5470415844958 17.6014125397044 + 36.2699891878753 70.0706065219505 70.1274944497229 + 105.513071594611 289.750203955586 289.782803041252 + 296.708106931017 835.442977479553 -0.177886854918673 + 0.399622841309717 1.76584980022265 1.78198629625875 + 2.08712767650826 5.88520878788754 5.92100391571416 + 6.84629562382257 17.5839468434947 17.6436479191004 + 20.0175179618798 59.3118787357291 179.461292438535 + 244.019730941334 244.058695546286 554.804530110752 + -1.22379751854084 -0.326723759363375 -8.738258356199918E-002 + 0.318448615586477 0.323002583684727 0.729537877667124 + 1.89649530080167 1.90642278590178 3.51419504367679 + 5.12258753051785 5.12903505566190 5.14843812264108 + 6.07456899441893 6.09143379050099 11.7962211492264 + 14.8341314415252 14.8467802253909 14.8848185157601 + 17.5402613076774 17.5674033534010 36.2232753511708 + 70.0634973511328 70.0919364725441 105.467148406645 + 289.746125407886 289.762434616929 296.677670385679 + 835.428031007659 -0.180529614459719 0.404793998321084 + 1.76183649934349 1.77256183914948 2.10078384409564 + 5.87627304678880 5.90011743661290 6.84323007324655 + 17.5690541833976 17.6087975148967 19.9865097896302 + 59.2713284298373 179.430994922659 244.009991366832 + 244.035964966912 554.789164198175 -0.180529614459720 + 0.404793998321079 1.76183649934348 1.77256183914950 + 2.10078384409565 5.87627304678880 5.90011743661289 + 6.84323007324655 17.5690541833976 17.6087975148967 + 19.9865097896301 59.2713284298372 179.430994922659 + 244.009991366832 244.035964966913 554.789164198175 + 0.323002583684723 1.90642278590178 5.12903505566192 + 5.14843812264106 6.09143379050097 14.8467802253909 + 14.8848185157601 17.5674033534010 70.0919364725441 + 289.762434616930 + -22.2100886154107 -2.29613513222281 -0.420033278512392 + -0.175328174956631 -0.163736113471529 3.554261406585121E-002 + 0.434706740448486 0.466971510725474 1.76460204527827 + 1.77085619947106 1.78157687527585 1.78984547668798 + 2.17014021984239 2.23721373784161 5.89593269949526 + 5.91309487342245 5.96515880876414 6.91887165351778 + 7.01745796462717 7.88598223976439 17.6087731680510 + 17.6393362831935 17.7316655210243 20.0337898148629 + 20.1414121642191 26.6113429834991 59.2873574979449 + 59.3737500642458 79.2515802152680 179.431570747356 + 179.483076796968 217.004945329679 244.018031956581 + 244.033815395698 244.081176877526 554.786910523037 + 554.810277086418 580.561303144513 2066.07556425485 + -1.03683142341168 -0.310034184703930 -6.674424796246570E-002 + 0.321845349960790 0.332872669156439 0.792850728339797 + 1.91904749579958 1.95585174654761 3.62651332591744 + 5.13271310663576 5.14810662027198 5.17904876015570 + 6.13308684837704 6.21214409761864 11.9302745103415 + 14.8646215801647 14.8979095774498 14.9648316281166 + 17.6122952842960 17.7201021142217 36.3377206884955 + 70.1064501299697 70.1926250644006 105.542324195293 + 289.758776224036 289.798244113142 296.718339962469 + 835.445929645390 -1.03683142341164 -0.310034184703915 + -6.674424796245688E-002 0.321845349960789 0.332872669156445 + 0.792850728339858 1.91904749579958 1.95585174654760 + 3.62651332591738 5.13271310663575 5.14810662027198 + 5.17904876015568 6.13308684837705 6.21214409761865 + 11.9302745103445 14.8646215801647 14.8979095774499 + 14.9648316281167 17.6122952842960 17.7201021142217 + 36.3377206884979 70.1064501299696 70.1926250644007 + 105.542324195293 289.758776224036 289.798244113142 + 296.718339962472 835.445929645394 -0.163736113471527 + 0.466971510725450 1.77085619947102 1.78984547668800 + 2.23721373784162 5.91309487342246 5.96515880876416 + 7.01745796462709 17.6393362831935 17.7316655210243 + 20.1414121642192 59.3737500642456 179.483076796968 + 244.033815395699 244.081176877527 554.810277086416 + -1.12975845623102 -0.321348859274334 -8.071577940139696E-002 + 0.320479445582532 0.325955127669075 0.750950828478149 + 1.91449635333369 1.93275501872930 3.54994246676269 + 5.13079236078235 5.13847988022107 5.16161759198188 + 6.12331742553341 6.16253192979510 11.8325349025719 + 14.8604684889308 14.8770913448060 14.9271303442446 + 17.5989070646824 17.6525718457901 36.2474570717536 + 70.0956859850754 70.1387527395454 105.478630569018 + 289.753837496445 289.773585245606 296.681942002639 + 835.429308786569 -0.172389225311907 0.442861329531865 + 1.76616285056600 1.77872448713466 2.18689931128837 + 5.90021527605849 5.93467591726523 6.94332504158503 + 17.6164043199209 17.6776875146739 20.0605336495457 + 59.3089499950368 179.444456307923 244.021977642069 + 244.053547310196 554.792757306568 -0.172389225311920 + 0.442861329531860 1.76616285056601 1.77872448713466 + 2.18689931128834 5.90021527605847 5.93467591726524 + 6.94332504158496 17.6164043199209 17.6776875146739 + 20.0605336495456 59.3089499950368 179.444456307923 + 244.021977642069 244.053547310197 554.792757306567 + 0.325955127669072 1.93275501872930 5.13847988022109 + 5.16161759198189 6.16253192979510 14.8770913448060 + 14.9271303442445 17.6525718457901 70.1387527395454 + 289.773585245607 + @CHECKOUT-I, Total execution time (CPU/WALL): 20.23/ 363.34 seconds. +--executable xvtran finished with status 0 in 363.42 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 15647652 + PPPH 1425136 + PPHH 33817 + PHPH 21653 + PHHH 1154 + HHHH 22 + + TOTAL 17129434 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16366993 + PPPH 745704 + PPHH 9357 + PHPH 7152 + PHHH 222 + HHHH 6 + + TOTAL 17129434 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 31990355 + PPPH1H 1458176 + PPPH2H 729000 + PPHH 34656 + PHPH1P 6984 + PHPH2P 22200 + PHHH1P 384 + PHHH2P 626 + HHHH 15 + + TOTAL 34242396 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.100086500916 a.u. + E2(AA) = -0.019640866603 a.u. + E2(BB) = -0.001198578096 a.u. + E2(AB) = -0.123944952526 a.u. + E2(SINGLE) = -0.004801937132 a.u. + E2(TOT) = -0.144784397224 a.u. + Total MP2 energy = -73.249672835272 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 100 15]-0.00976 [ 3 2 144 112]-0.00917 [ 4 2 160 112]-0.00917 +[ 3 2 141 112] 0.00905 [ 4 2 157 112] 0.00905 [ 4 3 73 46]-0.00853 +[ 4 3 97 9]-0.00841 [ 4 3 100 9] 0.00810 [ 4 3 97 15] 0.00810 +[ 4 3 73 49] 0.00607 [ 4 3 76 46] 0.00607 [ 4 3 76 49]-0.00586 +[ 4 2 73 11] 0.00535 [ 3 2 46 11] 0.00535 [ 4 3 73 43]-0.00532 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12164 symmetry allowed elements): 0.0452132366. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 126 112] 0.00171 [ 2 1 82 68] 0.00167 [ 2 1 54 40] 0.00167 +[ 2 1 120 112]-0.00130 [ 2 1 76 68]-0.00128 [ 2 1 48 40]-0.00128 +[ 2 1 132 112]-0.00090 [ 2 1 60 40]-0.00088 [ 2 1 88 68]-0.00088 +[ 2 1 82 73] 0.00082 [ 2 1 54 45] 0.00082 [ 2 1 126 117] 0.00079 +[ 2 1 82 76]-0.00071 [ 2 1 54 48]-0.00071 [ 2 1 126 120]-0.00070 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0052902054. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 112 112]-0.06572 [ 3 2 144 112]-0.01806 [ 4 2 160 112]-0.01806 +[ 3 2 15 40]-0.01759 [ 3 2 100 68]-0.01759 [ 4 2 100 40]-0.01759 +[ 4 2 15 68] 0.01759 [ 3 2 141 112] 0.01732 [ 4 2 157 112] 0.01732 +[ 4 2 9 68]-0.01716 [ 3 2 9 40] 0.01716 [ 3 2 97 68] 0.01716 +[ 4 2 97 40] 0.01716 [ 4 2 16 68]-0.00992 [ 3 2 16 40]-0.00992 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 34656 symmetry allowed elements): 0.1195809525. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 13.18/ 65.60 seconds. +--executable xintprc finished with status 0 in 65.76 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.149642203480 a.u. + transposing abij + The total correlation energy is -0.164069334093 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27978063E-01. + Largest element of DIIS residual : -0.27978063E-01. + transposing abij + The total correlation energy is -0.168425197363 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14586611E-01. + Largest element of DIIS residual : -0.52295354E-02. + transposing abij + The total correlation energy is -0.171327205046 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.27920796E-02. + Largest element of DIIS residual : -0.35542703E-03. + transposing abij + The total correlation energy is -0.171736384512 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.34016262E-03. + Largest element of DIIS residual : -0.77257024E-04. + transposing abij + The total correlation energy is -0.171783141254 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.19336904E-04. + Largest element of DIIS residual : 0.11791195E-04. + transposing abij + The total correlation energy is -0.171783873705 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.49161756E-05. + Largest element of DIIS residual : 0.30616560E-05. + transposing abij + The total correlation energy is -0.171785277431 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14922691E-05. + Largest element of DIIS residual : 0.75952827E-06. + transposing abij + The total correlation energy is -0.171785727604 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.41055675E-06. + Largest element of DIIS residual : 0.22754818E-06. + transposing abij + The total correlation energy is -0.171785831312 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.13900454E-06. + Largest element of DIIS residual : 0.86075969E-07. + transposing abij + The total correlation energy is -0.171785850159 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.83367695E-07. + Largest element of DIIS residual : -0.52351838E-07. + transposing abij + The total correlation energy is -0.171785866535 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.32790211E-07. + Largest element of DIIS residual : -0.13700024E-07. + transposing abij + The total correlation energy is -0.171785875443 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.17012683E-07. + Largest element of DIIS residual : -0.66934795E-08. + transposing abij + The total correlation energy is -0.171785881413 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.19320572E-08. + Largest element of DIIS residual : -0.90732290E-09. + transposing abij + The total correlation energy is -0.171785882051 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.60980294E-08. + Largest element of DIIS residual : 0.92785863E-09. + transposing abij + The total correlation energy is -0.171785882184 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.10706643E-07. + Largest element of DIIS residual : -0.54198102E-09. + transposing abij + The total correlation energy is -0.171785882498 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.98473789E-08. + Largest element of DIIS residual : -0.57526245E-09. + transposing abij + The total correlation energy is -0.171785882545 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.10830011E-07. + Largest element of DIIS residual : -0.44772837E-09. + transposing abij + The total correlation energy is -0.171785882622 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10981216E-07. + Largest element of DIIS residual : -0.37340559E-09. + transposing abij + The total correlation energy is -0.171785882619 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.11642736E-07. + Largest element of DIIS residual : -0.59868978E-09. + transposing abij + The total correlation energy is -0.171785882856 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.76891717E-08. + Largest element of DIIS residual : -0.34635982E-09. + transposing abij + The total correlation energy is -0.171785883042 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.41998756E-08. + Largest element of DIIS residual : -0.88482161E-10. + transposing abij + The total correlation energy is -0.171785883279 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.64328722E-10. + Largest element of DIIS residual : -0.17833181E-10. + Amplitude equations converged in 22iterations. + The total correlation energy is -0.171785883287 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 5 ] 0.01344 [ 2 8 ] 0.01328 [ 2 11 ]-0.01050 +[ 2 16 ] 0.00914 [ 2 10 ]-0.00869 [ 2 6 ] 0.00462 +[ 2 20 ]-0.00412 [ 4 73 ] 0.00174 [ 3 46 ] 0.00174 +[ 2 22 ] 0.00144 [ 3 49 ]-0.00121 [ 4 76 ]-0.00121 +[ 1 11 ]-0.00119 [ 1 22 ] 0.00104 [ 3 43 ] 0.00090 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 128 symmetry allowed elements): 0.0261465551. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 73 46]-0.01031 [ 4 3 100 15]-0.01028 [ 4 2 157 112] 0.00931 +[ 3 2 141 112] 0.00931 [ 4 3 97 9]-0.00881 [ 4 2 160 112]-0.00875 +[ 3 2 144 112]-0.00875 [ 4 3 100 9] 0.00854 [ 4 3 97 15] 0.00854 +[ 4 3 76 46] 0.00717 [ 4 3 73 49] 0.00717 [ 4 3 76 49]-0.00661 +[ 4 3 70 46]-0.00648 [ 4 3 73 43]-0.00648 [ 4 2 73 11] 0.00638 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12164 symmetry allowed elements): 0.0492310176. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.01848 [ 2 13 ]-0.01799 [ 2 4 ]-0.01015 +[ 2 3 ]-0.00943 [ 2 6 ]-0.00884 [ 2 18 ] 0.00718 +[ 2 11 ] 0.00517 [ 2 24 ]-0.00086 [ 1 18 ] 0.00078 +[ 1 11 ] 0.00071 [ 1 20 ]-0.00066 [ 1 13 ]-0.00064 +[ 1 24 ]-0.00052 [ 1 6 ]-0.00044 [ 2 26 ]-0.00034 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 74 symmetry allowed elements): 0.0318966498. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 82 68] 0.00162 [ 2 1 54 40] 0.00162 [ 2 1 126 112] 0.00152 +[ 2 1 76 68]-0.00122 [ 2 1 48 40]-0.00122 [ 2 1 120 112]-0.00106 +[ 2 1 60 40]-0.00086 [ 2 1 88 68]-0.00086 [ 2 1 132 112]-0.00085 +[ 2 1 82 73] 0.00080 [ 2 1 54 45] 0.00080 [ 2 1 126 117] 0.00079 +[ 2 1 126 120]-0.00072 [ 2 1 82 76]-0.00070 [ 2 1 54 48]-0.00070 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0050553368. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 112 112]-0.12477 [ 3 2 141 112] 0.02329 [ 4 2 157 112] 0.02329 +[ 4 2 9 68]-0.02285 [ 3 2 9 40] 0.02285 [ 4 2 97 40] 0.02285 +[ 3 2 97 68] 0.02285 [ 4 2 160 112]-0.02231 [ 3 2 144 112]-0.02231 +[ 3 2 15 40]-0.02146 [ 4 2 100 40]-0.02146 [ 3 2 100 68]-0.02146 +[ 4 2 15 68] 0.02146 [ 2 2 112 113]-0.01649 [ 2 2 112 114]-0.01530 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 34656 symmetry allowed elements): 0.1771395161. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.149642203480 -73.249728704395 DIIS + 1 -0.164069334093 -73.264155835008 DIIS + 2 -0.168425197363 -73.268511698279 DIIS + 3 -0.171327205046 -73.271413705962 DIIS + 4 -0.171736384512 -73.271822885427 DIIS + 5 -0.171783141254 -73.271869642169 DIIS + 6 -0.171783873705 -73.271870374620 DIIS + 7 -0.171785277431 -73.271871778347 DIIS + 8 -0.171785727604 -73.271872228519 DIIS + 9 -0.171785831312 -73.271872332227 DIIS + 10 -0.171785850159 -73.271872351075 DIIS + 11 -0.171785866535 -73.271872367451 DIIS + 12 -0.171785875443 -73.271872376359 DIIS + 13 -0.171785881413 -73.271872382329 DIIS + 14 -0.171785882051 -73.271872382966 DIIS + 15 -0.171785882184 -73.271872383100 DIIS + 16 -0.171785882498 -73.271872383414 DIIS + 17 -0.171785882545 -73.271872383461 DIIS + 18 -0.171785882622 -73.271872383538 DIIS + 19 -0.171785882619 -73.271872383535 DIIS + 20 -0.171785882856 -73.271872383771 DIIS + 21 -0.171785883042 -73.271872383958 DIIS + 22 -0.171785883287 -73.271872384202 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -73.10008650091567 a.u. + The correlation energy is -0.17178588328652 a.u. + The total energy is -73.27187238420218 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 2040.19/ 1199.19 seconds. +--executable xvcc finished with status 0 in 1199.29 seconds (walltime). + The final electronic energy is -73.271872384202183 a.u. + This computation required 1669.05 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 11:37:01 EDT 2024 + diff --git a/O++/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt b/O++/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..2e95f70 --- /dev/null +++ b/O++/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt @@ -0,0 +1,1666 @@ +Starting run at: Tue Mar 26 11:08:37 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra581 + Tue Mar 26 11:08:38 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 181 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 1.84 seconds. +--executable xjoda finished with status 0 in 1.90 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 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0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 225.630000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.460000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 5.87900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.30700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 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0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.131000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 4.01600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.55400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.601000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 17.3540000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 65.5460000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 48.5780000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.09/ 0.09 SECONDS. + @TWOEL-I, 356509 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 3168126 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1820398 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 7393486 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 12738519. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 37.34/ 37.78 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 37.45/ 38.28 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 38.37 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.13 seconds. +--executable xvmol2ja finished with status 0 in 0.19 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 181 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 39 + 2 28 + 3 28 + 4 16 + 5 28 + 6 16 + 7 16 + 8 10 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2018302 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 15 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.905300942343672 0.9200624681D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.829957214948593 0.8268831370D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.096502631745849 0.6986404944D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.099986851831105 0.1206044668D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.100084936265176 0.1839623940D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.100086444844592 0.1574558406D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.100086500533720 0.2090473569D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.100086500912411 0.2169151884D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.100086500915793 0.2728884267D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.100086500916134 0.1957091241D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.100086500916134 0.1035905259D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.100086500916404 0.6350935333D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -73.100086500916163 0.1089148771D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -73.100086500916191 0.2974511748D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.100086500915666 0.9304379489D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3128880175 -607.1645506047 Ag Ag (1) + 2 2 -2.6628978700 -72.4611348946 Ag Ag (1) + 3 68 -2.0438935680 -55.6171715069 u B3u (3) + 4 40 -2.0438935680 -55.6171715069 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 112 -1.2237975185 -33.3012234810 Au B1u (5) + 6 3 -0.4339157499 -11.8074478328 Ag Ag (1) + 7 41 -0.3366602241 -9.1609904326 u B2u (2) + 8 69 -0.3366602241 -9.1609904326 u B3u (3) + 9 113 -0.3267237594 -8.8906054819 Au B1u (5) + 10 4 -0.1813157947 -4.9338536063 Ag Ag (1) + 11 156 -0.1805296145 -4.9124605541 g B2g (7) + 12 140 -0.1805296145 -4.9124605541 g B3g (6) + 13 96 -0.1778868549 -4.8405474110 g B1g (4) + 14 5 -0.1778868549 -4.8405474110 g Ag (1) + 15 70 -0.0996863661 -2.7126039282 u B3u (3) + 16 42 -0.0996863661 -2.7126039282 u B2u (2) + 17 114 -0.0873825836 -2.3778009838 Au B1u (5) + 18 6 0.0120267297 0.3272639521 Ag Ag (1) + 19 115 0.3184486156 8.6654273719 Au B1u (5) + 20 43 0.3195821417 8.6962721863 u B2u (2) + 21 71 0.3195821417 8.6962721863 u B3u (3) + 22 172 0.3230025837 8.7893471438 u Au (8) + 23 116 0.3230025837 8.7893471438 u B1u (5) + 24 72 0.3287724016 8.9463518721 u B3u (3) + 25 44 0.3287724016 8.9463518721 u B2u (2) + 26 7 0.3996228413 10.8742903503 g Ag (1) + 27 97 0.3996228413 10.8742903503 g B1g (4) + 28 157 0.4047939983 11.0150046863 g B2g (7) + 29 141 0.4047939983 11.0150046863 g B3g (6) + 30 8 0.4067649006 11.0686356642 Ag Ag (1) + 31 45 0.6926649582 18.8483717451 u B2u (2) + 32 73 0.6926649582 18.8483717451 u B3u (3) + 33 117 0.7295378777 19.8517348940 Au B1u (5) + 34 9 1.7146162650 46.6570805703 Ag Ag (1) + 35 10 1.7605027550 47.9057154426 Ag Ag (1) + 36 158 1.7618364993 47.9420084717 g B2g (7) + 37 142 1.7618364993 47.9420084717 g B3g (6) + 38 11 1.7658498002 48.0512159407 g Ag (1) + 39 98 1.7658498002 48.0512159407 g B1g (4) + 40 143 1.7725618391 48.2338598053 g B3g (6) + 41 159 1.7725618391 48.2338598053 g B2g (7) + 42 12 1.7819862963 48.4903123210 g Ag (1) + 43 99 1.7819862963 48.4903123210 g B1g (4) + 44 118 1.8964953008 51.6062607464 Au B1u (5) + 45 46 1.8989681793 51.6735511907 u B2u (2) + 46 74 1.8989681793 51.6735511907 u B3u (3) + 47 173 1.9064227859 51.8764013497 u Au (8) + 48 119 1.9064227859 51.8764013497 u B1u (5) + 49 75 1.9189485442 52.2172445614 u B3u (3) + 50 47 1.9189485442 52.2172445614 u B2u (2) + 51 13 2.0871276765 56.7936314102 g Ag (1) + 52 100 2.0871276765 56.7936314102 g B1g (4) + 53 144 2.1007838441 57.1652346222 g B3g (6) + 54 160 2.1007838441 57.1652346222 g B2g (7) + 55 14 2.1060709652 57.3091045010 Ag Ag (1) + 56 76 3.4858342298 94.8543716961 u B3u (3) + 57 48 3.4858342298 94.8543716961 u B2u (2) + 58 120 3.5141950437 95.6261086759 Au B1u (5) + 59 121 5.1225875305 139.3926932930 Au B1u (5) + 60 77 5.1241984745 139.4365293082 u B3u (3) + 61 49 5.1241984745 139.4365293082 u B2u (2) + 62 122 5.1290350557 139.5681393717 u B1u (5) + 63 174 5.1290350557 139.5681393717 u Au (8) + 64 50 5.1371085848 139.7878312680 u B2u (2) + 65 78 5.1371085848 139.7878312680 u B3u (3) + 66 175 5.1484381226 140.0961236664 Au (8) + 67 123 5.1484381226 140.0961236664 B1u (5) + 68 79 5.1630507859 140.4937544489 u B3u (3) + 69 51 5.1630507859 140.4937544489 u B2u (2) + 70 15 5.8732965780 159.8205250070 Ag Ag (1) + 71 161 5.8762730468 159.9015188393 g B2g (7) + 72 145 5.8762730468 159.9015188393 g B3g (6) + 73 101 5.8852087879 160.1446727163 g B1g (4) + 74 16 5.8852087879 160.1446727163 g Ag (1) + 75 162 5.9001174366 160.5503576727 g B2g (7) + 76 146 5.9001174366 160.5503576727 g B3g (6) + 77 17 5.9210039157 161.1187076634 g Ag (1) + 78 102 5.9210039157 161.1187076634 g B1g (4) + 79 124 6.0745689944 165.2974258969 Au B1u (5) + 80 52 6.0787797974 165.4120076707 u B2u (2) + 81 80 6.0787797974 165.4120076707 u B3u (3) + 82 176 6.0914337905 165.7563403290 u Au (8) + 83 125 6.0914337905 165.7563403290 u B1u (5) + 84 53 6.1125973974 166.3322313503 u B2u (2) + 85 81 6.1125973974 166.3322313503 u B3u (3) + 86 18 6.8422460527 186.1869806569 Ag Ag (1) + 87 163 6.8432300732 186.2137572175 g B2g (7) + 88 147 6.8432300732 186.2137572175 g B3g (6) + 89 19 6.8462956238 186.2971750896 g Ag (1) + 90 103 6.8462956238 186.2971750896 g B1g (4) + 91 20 7.8017889551 212.2974704636 Ag Ag (1) + 92 126 11.7962211492 320.9914963628 Au B1u (5) + 93 54 11.8132671419 321.4553414054 u B2u (2) + 94 82 11.8132671419 321.4553414056 u B3u (3) + 95 127 14.8341314415 403.6572380613 Au B1u (5) + 96 83 14.8372922071 403.7432468656 u B3u (3) + 97 55 14.8372922071 403.7432468656 u B2u (2) + 98 177 14.8467802254 404.0014289686 u Au (8) + 99 128 14.8467802254 404.0014289687 u B1u (5) + 100 56 14.8626127103 404.4322527870 u B2u (2) + 101 84 14.8626127103 404.4322527870 u B3u (3) + 102 178 14.8848185158 405.0365034718 Au (8) + 103 129 14.8848185158 405.0365034718 B1u (5) + 104 85 14.9134383761 405.8152894650 u B3u (3) + 105 57 14.9134383761 405.8152894650 u B2u (2) + 106 130 17.5402613077 477.2947753794 Au B1u (5) + 107 58 17.5470415845 477.4792760915 u B2u (2) + 108 86 17.5470415845 477.4792760915 u B3u (3) + 109 21 17.5640930002 477.9432687028 Ag Ag (1) + 110 179 17.5674033534 478.0333479918 u Au (8) + 111 131 17.5674033534 478.0333479918 u B1u (5) + 112 164 17.5690541834 478.0782693598 g B2g (7) + 113 148 17.5690541834 478.0782693598 g B3g (6) + 114 104 17.5839468435 478.4835192436 g B1g (4) + 115 22 17.5839468435 478.4835192436 g Ag (1) + 116 87 17.6014125397 478.9587849995 u B3u (3) + 117 59 17.6014125397 478.9587849995 u B2u (2) + 118 149 17.6087975149 479.1597403908 g B3g (6) + 119 165 17.6087975149 479.1597403908 g B2g (7) + 120 105 17.6436479191 480.1080681013 g B1g (4) + 121 23 17.6436479191 480.1080681013 g Ag (1) + 122 24 19.9762503354 543.5814067703 Ag Ag (1) + 123 166 19.9865097896 543.8605807135 g B2g (7) + 124 150 19.9865097896 543.8605807135 g B3g (6) + 125 25 20.0175179619 544.7043559771 g Ag (1) + 126 106 20.0175179619 544.7043559771 g B1g (4) + 127 26 26.5528061942 722.5385896972 Ag Ag (1) + 128 132 36.2232753512 985.6854335845 Au B1u (5) + 129 60 36.2699891879 986.9565817049 u B2u (2) + 130 88 36.2699891879 986.9565817051 u B3u (3) + 131 27 59.2578130001 1612.4870689921 Ag Ag (1) + 132 167 59.2713284298 1612.8548425316 g B2g (7) + 133 151 59.2713284298 1612.8548425316 g B3g (6) + 134 28 59.3118787357 1613.9582724522 g Ag (1) + 135 107 59.3118787357 1613.9582724522 g B1g (4) + 136 133 70.0634973511 1906.5246887666 Au B1u (5) + 137 89 70.0706065220 1906.7181391393 u B3u (3) + 138 61 70.0706065220 1906.7181391393 u B2u (2) + 139 180 70.0919364725 1907.2985566028 u Au (8) + 140 134 70.0919364725 1907.2985566028 u B1u (5) + 141 90 70.1274944497 1908.2661383528 u B3u (3) + 142 62 70.1274944497 1908.2661383528 u B2u (2) + 143 29 79.2233556522 2155.7771048875 Ag Ag (1) + 144 135 105.4671484066 2869.9070113979 Au B1u (5) + 145 63 105.5130715946 2871.1566448725 u B2u (2) + 146 91 105.5130715946 2871.1566448726 u B3u (3) + 147 30 179.4208872931 4882.2905541005 Ag Ag (1) + 148 152 179.4309949227 4882.5655966839 g B3g (6) + 149 168 179.4309949227 4882.5655966839 g B2g (7) + 150 108 179.4612924385 4883.3900340045 g B1g (4) + 151 31 179.4612924385 4883.3900340045 g Ag (1) + 152 32 216.9938160241 5904.7019232620 Ag Ag (1) + 153 33 244.0067449821 6639.7610898945 Ag Ag (1) + 154 153 244.0099913668 6639.8494285135 g B3g (6) + 155 169 244.0099913668 6639.8494285136 g B2g (7) + 156 34 244.0197309413 6640.1144558095 g Ag (1) + 157 109 244.0197309413 6640.1144558095 g B1g (4) + 158 154 244.0359649669 6640.5562061036 g B3g (6) + 159 170 244.0359649669 6640.5562061036 g B2g (7) + 160 110 244.0586955463 6641.1747366139 g B1g (4) + 161 35 244.0586955463 6641.1747366139 g Ag (1) + 162 136 289.7461254079 7884.3929071385 Au B1u (5) + 163 92 289.7502039556 7884.5038900637 u B3u (3) + 164 64 289.7502039556 7884.5038900637 u B2u (2) + 165 137 289.7624346169 7884.8367032787 u B1u (5) + 166 181 289.7624346169 7884.8367032787 u Au (8) + 167 93 289.7828030413 7885.3909562822 u B3u (3) + 168 65 289.7828030413 7885.3909562822 u B2u (2) + 169 138 296.6776703857 8073.0098350835 Au B1u (5) + 170 66 296.7081069310 8073.8380555880 u B2u (2) + 171 94 296.7081069310 8073.8380555881 u B3u (3) + 172 36 554.7840367661 15096.4411286421 Ag Ag (1) + 173 171 554.7891641982 15096.5806531621 g B2g (7) + 174 155 554.7891641982 15096.5806531621 g B3g (6) + 175 111 554.8045301108 15096.9987809005 g B1g (4) + 176 37 554.8045301108 15096.9987809006 g Ag (1) + 177 38 580.5575922405 15797.7752282368 Ag Ag (1) + 178 139 835.4280310077 22733.1524548565 Au B1u (5) + 179 67 835.4429774795 22733.5591690336 u B2u (2) + 180 95 835.4429774796 22733.5591690337 u B3u (3) + 181 39 2066.0743574296 56220.7414729257 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2100886154 -604.3672366619 Ag Ag (1) + 2 2 -2.2961351322 -62.4810134211 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 112 -1.1297584562 -30.7422905019 Au B1u (5) + 4 40 -1.0368314234 -28.2136173836 u B2u (2) + 5 68 -1.0368314234 -28.2136173836 u B3u (3) + 6 3 -0.4200332785 -11.4296865824 Ag Ag (1) + 7 113 -0.3213488593 -8.7443470149 Au B1u (5) + 8 41 -0.3100341847 -8.4364590671 u B2u (2) + 9 69 -0.3100341847 -8.4364590671 u B3u (3) + 10 4 -0.1753281750 -4.7709221896 Ag Ag (1) + 11 156 -0.1723892253 -4.6909493040 g B2g (7) + 12 140 -0.1723892253 -4.6909493040 g B3g (6) + 13 5 -0.1637361135 -4.4554861601 g Ag (1) + 14 96 -0.1637361135 -4.4554861601 g B1g (4) + 15 114 -0.0807157794 -2.1963880197 Au B1u (5) + 16 42 -0.0667442480 -1.8162033211 u B2u (2) + 17 70 -0.0667442480 -1.8162033211 u B3u (3) + 18 6 0.0355426141 0.9671636984 Ag Ag (1) + 19 115 0.3204794456 8.7206890656 Au B1u (5) + 20 71 0.3218453500 8.7578572133 u B3u (3) + 21 43 0.3218453500 8.7578572133 u B2u (2) + 22 172 0.3259551277 8.8696899502 u Au (8) + 23 116 0.3259551277 8.8696899502 u B1u (5) + 24 44 0.3328726692 9.0579258238 u B2u (2) + 25 72 0.3328726692 9.0579258238 u B3u (3) + 26 7 0.4347067404 11.8289717809 Ag Ag (1) + 27 157 0.4428613295 12.0508694309 g B2g (7) + 28 141 0.4428613295 12.0508694309 g B3g (6) + 29 97 0.4669715107 12.7069408152 g B1g (4) + 30 8 0.4669715107 12.7069408152 g Ag (1) + 31 117 0.7509508285 20.4344109083 Au B1u (5) + 32 45 0.7928507283 21.5745651478 u B2u (2) + 33 73 0.7928507283 21.5745651478 u B3u (3) + 34 9 1.7646020453 48.0172628025 Ag Ag (1) + 35 142 1.7661628506 48.0597344736 g B3g (6) + 36 158 1.7661628506 48.0597344736 g B2g (7) + 37 98 1.7708561995 48.1874469901 g B1g (4) + 38 10 1.7708561995 48.1874469901 g Ag (1) + 39 159 1.7787244871 48.4015539824 g B2g (7) + 40 143 1.7787244871 48.4015539824 g B3g (6) + 41 11 1.7815768753 48.4791714097 Ag Ag (1) + 42 12 1.7898454767 48.7041714929 g Ag (1) + 43 99 1.7898454767 48.7041714929 g B1g (4) + 44 118 1.9144963533 52.0960942885 Au B1u (5) + 45 74 1.9190474958 52.2199371710 u B3u (3) + 46 46 1.9190474958 52.2199371710 u B2u (2) + 47 173 1.9327550187 52.5929378329 u Au (8) + 48 119 1.9327550187 52.5929378329 u B1u (5) + 49 75 1.9558517465 53.2214317489 u B3u (3) + 50 47 1.9558517465 53.2214317489 u B2u (2) + 51 13 2.1701402198 59.0525175539 Ag Ag (1) + 52 160 2.1868993113 59.5085556167 g B2g (7) + 53 144 2.1868993113 59.5085556167 g B3g (6) + 54 14 2.2372137378 60.8776807682 g Ag (1) + 55 100 2.2372137378 60.8776807682 g B1g (4) + 56 120 3.5499424668 96.5988455110 Au B1u (5) + 57 76 3.6265133259 98.6824445167 u B3u (3) + 58 48 3.6265133259 98.6824445167 u B2u (2) + 59 121 5.1307923608 139.6159580750 Au B1u (5) + 60 77 5.1327131066 139.6682242269 u B3u (3) + 61 49 5.1327131066 139.6682242269 u B2u (2) + 62 122 5.1384798802 139.8251461139 u B1u (5) + 63 174 5.1384798802 139.8251461139 u Au (8) + 64 50 5.1481066203 140.0871030283 u B2u (2) + 65 78 5.1481066203 140.0871030283 u B3u (3) + 66 123 5.1616175920 140.4547552596 B1u (5) + 67 175 5.1616175920 140.4547552596 Au (8) + 68 79 5.1790487602 140.9290814599 u B3u (3) + 69 51 5.1790487602 140.9290814599 u B2u (2) + 70 15 5.8959326995 160.4364851866 Ag Ag (1) + 71 161 5.9002152761 160.5530200194 g B2g (7) + 72 145 5.9002152761 160.5530200194 g B3g (6) + 73 16 5.9130948734 160.9034916813 g Ag (1) + 74 101 5.9130948734 160.9034916813 g B1g (4) + 75 146 5.9346759173 161.4907417395 g B3g (6) + 76 162 5.9346759173 161.4907417395 g B2g (7) + 77 17 5.9651588088 162.3202233872 g Ag (1) + 78 102 5.9651588088 162.3202233872 g B1g (4) + 79 124 6.1233174255 166.6239381461 Au B1u (5) + 80 52 6.1330868484 166.8897776567 u B2u (2) + 81 80 6.1330868484 166.8897776567 u B3u (3) + 82 176 6.1625319298 167.6910190564 u Au (8) + 83 125 6.1625319298 167.6910190564 u B1u (5) + 84 53 6.2121440976 169.0410347763 u B2u (2) + 85 81 6.2121440976 169.0410347763 u B3u (3) + 86 18 6.9188716535 188.2720692593 Ag Ag (1) + 87 163 6.9433250416 188.9374797774 g B2g (7) + 88 147 6.9433250416 188.9374797774 g B3g (6) + 89 103 7.0174579646 190.9547391689 g B1g (4) + 90 19 7.0174579646 190.9547391689 g Ag (1) + 91 20 7.8859822398 214.5884862118 Ag Ag (1) + 92 126 11.8325349026 321.9796438278 Au B1u (5) + 93 54 11.9302745103 324.6392737682 u B2u (2) + 94 82 11.9302745103 324.6392737682 u B3u (3) + 95 127 14.8604684889 404.3739055559 Au B1u (5) + 96 83 14.8646215802 404.4869169138 u B3u (3) + 97 55 14.8646215802 404.4869169138 u B2u (2) + 98 177 14.8770913448 404.8262364603 u Au (8) + 99 128 14.8770913448 404.8262364603 u B1u (5) + 100 56 14.8979095774 405.3927293705 u B2u (2) + 101 84 14.8979095774 405.3927293705 u B3u (3) + 102 178 14.9271303442 406.1878668590 Au (8) + 103 129 14.9271303442 406.1878668590 B1u (5) + 104 57 14.9648316281 407.2137709491 u B2u (2) + 105 85 14.9648316281 407.2137709491 u B3u (3) + 106 130 17.5989070647 478.8906075580 Au B1u (5) + 107 21 17.6087731681 479.1590778795 Ag Ag (1) + 108 86 17.6122952843 479.2549195350 u B3u (3) + 109 58 17.6122952843 479.2549195350 u B2u (2) + 110 164 17.6164043199 479.3667320788 g B2g (7) + 111 148 17.6164043199 479.3667320788 g B3g (6) + 112 104 17.6393362832 479.9907425235 g B1g (4) + 113 22 17.6393362832 479.9907425235 g Ag (1) + 114 179 17.6525718458 480.3509004918 u Au (8) + 115 131 17.6525718458 480.3509004918 u B1u (5) + 116 165 17.6776875147 481.0343325872 g B2g (7) + 117 149 17.6776875147 481.0343325872 g B3g (6) + 118 87 17.7201021142 482.1884925172 u B3u (3) + 119 59 17.7201021142 482.1884925172 u B2u (2) + 120 105 17.7316655210 482.5031488132 g B1g (4) + 121 23 17.7316655210 482.5031488132 g Ag (1) + 122 24 20.0337898149 545.1471356072 Ag Ag (1) + 123 166 20.0605336495 545.8748723464 g B2g (7) + 124 150 20.0605336495 545.8748723464 g B3g (6) + 125 25 20.1414121642 548.0756886180 g Ag (1) + 126 106 20.1414121642 548.0756886180 g B1g (4) + 127 26 26.6113429835 724.1314567129 Ag Ag (1) + 128 132 36.2474570718 986.3434516545 Au B1u (5) + 129 60 36.3377206885 988.7996495368 u B2u (2) + 130 88 36.3377206885 988.7996495368 u B3u (3) + 131 27 59.2873574979 1613.2910156494 Ag Ag (1) + 132 167 59.3089499950 1613.8785773664 g B2g (7) + 133 151 59.3089499950 1613.8785773664 g B3g (6) + 134 107 59.3737500642 1615.6418768940 g B1g (4) + 135 28 59.3737500642 1615.6418768940 g Ag (1) + 136 133 70.0956859851 1907.4005860259 Au B1u (5) + 137 89 70.1064501300 1907.6934932996 u B3u (3) + 138 61 70.1064501300 1907.6934932996 u B2u (2) + 139 134 70.1387527395 1908.5724919936 u B1u (5) + 140 180 70.1387527395 1908.5724919936 u Au (8) + 141 62 70.1926250644 1910.0384324799 u B2u (2) + 142 90 70.1926250644 1910.0384324799 u B3u (3) + 143 29 79.2515802153 2156.5451342935 Ag Ag (1) + 144 135 105.4786305690 2870.2194569205 Au B1u (5) + 145 91 105.5423241953 2871.9526486052 u B3u (3) + 146 63 105.5423241953 2871.9526486052 u B2u (2) + 147 30 179.4315707474 4882.5812656705 Ag Ag (1) + 148 152 179.4444563079 4882.9318995994 g B3g (6) + 149 168 179.4444563079 4882.9318995994 g B2g (7) + 150 31 179.4830767970 4883.9828165339 g Ag (1) + 151 108 179.4830767970 4883.9828165339 g B1g (4) + 152 32 217.0049453297 5905.0047670619 Ag Ag (1) + 153 33 244.0180319566 6640.0682240840 Ag Ag (1) + 154 169 244.0219776421 6640.1755916446 g B2g (7) + 155 153 244.0219776421 6640.1755916446 g B3g (6) + 156 34 244.0338153957 6640.4977132972 g Ag (1) + 157 109 244.0338153957 6640.4977132972 g B1g (4) + 158 154 244.0535473102 6641.0346459878 g B3g (6) + 159 170 244.0535473102 6641.0346459878 g B2g (7) + 160 35 244.0811768775 6641.7864847376 g Ag (1) + 161 110 244.0811768775 6641.7864847376 g B1g (4) + 162 136 289.7538374964 7884.6027637371 Au B1u (5) + 163 64 289.7587762240 7884.7371533471 u B2u (2) + 164 92 289.7587762240 7884.7371533471 u B3u (3) + 165 137 289.7735852456 7885.1401273108 u B1u (5) + 166 181 289.7735852456 7885.1401273108 u Au (8) + 167 93 289.7982441131 7885.8111292095 u B3u (3) + 168 65 289.7982441131 7885.8111292095 u B2u (2) + 169 138 296.6819420026 8073.1260716904 Au B1u (5) + 170 66 296.7183399625 8074.1165105303 u B2u (2) + 171 94 296.7183399625 8074.1165105304 u B3u (3) + 172 36 554.7869105230 15096.5193275439 Ag Ag (1) + 173 171 554.7927573066 15096.6784266121 g B2g (7) + 174 155 554.7927573066 15096.6784266122 g B3g (6) + 175 111 554.8102770864 15097.1551640587 g B1g (4) + 176 37 554.8102770864 15097.1551640587 g Ag (1) + 177 38 580.5613031445 15797.8762070690 Ag Ag (1) + 178 139 835.4293087866 22733.1872249883 Au B1u (5) + 179 67 835.4459296454 22733.6395015501 u B2u (2) + 180 95 835.4459296454 22733.6395015502 u B3u (3) + 181 39 2066.0755642548 56220.7743123100 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.20/ 2.46 seconds. +--executable xvscf finished with status 0 in 2.54 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 356509 AO integrals were read. + 581941 MO integrals (Spin case AAAA) were written to HF2AA. + 581941 MO integrals (Spin case BBBB) were written to HF2BB. + 1161421 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1820398 AO integrals were read. + 2447550 MO integrals (Spin case AAAA) were written to HF2AA. + 2447550 MO integrals (Spin case BBBB) were written to HF2BB. + 4895100 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 3168126 AO integrals were read. + 4535271 MO integrals (Spin case AAAA) were written to HF2AA. + 4535271 MO integrals (Spin case BBBB) were written to HF2BB. + 9056532 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 7393486 AO integrals were read. + 9564672 MO integrals (Spin case AAAA) were written to HF2AA. + 9564672 MO integrals (Spin case BBBB) were written to HF2BB. + 19129343 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.3128880 1 92 289.7502040 3 + 2 -2.6628979 1 93 289.7828030 3 + 3 -2.0438936 2 94 296.7081069 3 + 4 -2.0438936 3 95 835.4429775 3 + 5 -0.4339157 1 96 -0.1778869 4 + 6 -0.1813158 1 97 0.3996228 4 + 7 -0.1778869 1 98 1.7658498 4 + 8 0.0120267 1 99 1.7819863 4 + 9 0.3996228 1 100 2.0871277 4 + 10 0.4067649 1 101 5.8852088 4 + 11 1.7146163 1 102 5.9210039 4 + 12 1.7605028 1 103 6.8462956 4 + 13 1.7658498 1 104 17.5839468 4 + 14 1.7819863 1 105 17.6436479 4 + 15 2.0871277 1 106 20.0175180 4 + 16 2.1060710 1 107 59.3118787 4 + 17 5.8732966 1 108 179.4612924 4 + 18 5.8852088 1 109 244.0197309 4 + 19 5.9210039 1 110 244.0586955 4 + 20 6.8422461 1 111 554.8045301 4 + 21 6.8462956 1 112 -1.2237975 5 + 22 7.8017890 1 113 -0.3267238 5 + 23 17.5640930 1 114 -0.0873826 5 + 24 17.5839468 1 115 0.3184486 5 + 25 17.6436479 1 116 0.3230026 5 + 26 19.9762503 1 117 0.7295379 5 + 27 20.0175180 1 118 1.8964953 5 + 28 26.5528062 1 119 1.9064228 5 + 29 59.2578130 1 120 3.5141950 5 + 30 59.3118787 1 121 5.1225875 5 + 31 79.2233557 1 122 5.1290351 5 + 32 179.4208873 1 123 5.1484381 5 + 33 179.4612924 1 124 6.0745690 5 + 34 216.9938160 1 125 6.0914338 5 + 35 244.0067450 1 126 11.7962211 5 + 36 244.0197309 1 127 14.8341314 5 + 37 244.0586955 1 128 14.8467802 5 + 38 554.7840368 1 129 14.8848185 5 + 39 554.8045301 1 130 17.5402613 5 + 40 580.5575922 1 131 17.5674034 5 + 41 2066.0743574 1 132 36.2232754 5 + 42 -0.3366602 2 133 70.0634974 5 + 43 -0.0996864 2 134 70.0919365 5 + 44 0.3195821 2 135 105.4671484 5 + 45 0.3287724 2 136 289.7461254 5 + 46 0.6926650 2 137 289.7624346 5 + 47 1.8989682 2 138 296.6776704 5 + 48 1.9189485 2 139 835.4280310 5 + 49 3.4858342 2 140 -0.1805296 6 + 50 5.1241985 2 141 0.4047940 6 + 51 5.1371086 2 142 1.7618365 6 + 52 5.1630508 2 143 1.7725618 6 + 53 6.0787798 2 144 2.1007838 6 + 54 6.1125974 2 145 5.8762730 6 + 55 11.8132671 2 146 5.9001174 6 + 56 14.8372922 2 147 6.8432301 6 + 57 14.8626127 2 148 17.5690542 6 + 58 14.9134384 2 149 17.6087975 6 + 59 17.5470416 2 150 19.9865098 6 + 60 17.6014125 2 151 59.2713284 6 + 61 36.2699892 2 152 179.4309949 6 + 62 70.0706065 2 153 244.0099914 6 + 63 70.1274944 2 154 244.0359650 6 + 64 105.5130716 2 155 554.7891642 6 + 65 289.7502040 2 156 -0.1805296 7 + 66 289.7828030 2 157 0.4047940 7 + 67 296.7081069 2 158 1.7618365 7 + 68 835.4429775 2 159 1.7725618 7 + 69 -0.3366602 3 160 2.1007838 7 + 70 -0.0996864 3 161 5.8762730 7 + 71 0.3195821 3 162 5.9001174 7 + 72 0.3287724 3 163 6.8432301 7 + 73 0.6926650 3 164 17.5690542 7 + 74 1.8989682 3 165 17.6087975 7 + 75 1.9189485 3 166 19.9865098 7 + 76 3.4858342 3 167 59.2713284 7 + 77 5.1241985 3 168 179.4309949 7 + 78 5.1371086 3 169 244.0099914 7 + 79 5.1630508 3 170 244.0359650 7 + 80 6.0787798 3 171 554.7891642 7 + 81 6.1125974 3 172 0.3230026 8 + 82 11.8132671 3 173 1.9064228 8 + 83 14.8372922 3 174 5.1290351 8 + 84 14.8626127 3 175 5.1484381 8 + 85 14.9134384 3 176 6.0914338 8 + 86 17.5470416 3 177 14.8467802 8 + 87 17.6014125 3 178 14.8848185 8 + 88 36.2699892 3 179 17.5674034 8 + 89 70.0706065 3 180 70.0919365 8 + 90 70.1274944 3 181 289.7624346 8 + 91 105.5130716 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.2100886 1 92 289.7587762 3 + 2 -2.2961351 1 93 289.7982441 3 + 3 -0.4200333 1 94 296.7183400 3 + 4 -0.1753282 1 95 835.4459296 3 + 5 -0.1637361 1 96 -0.1637361 4 + 6 0.0355426 1 97 0.4669715 4 + 7 0.4347067 1 98 1.7708562 4 + 8 0.4669715 1 99 1.7898455 4 + 9 1.7646020 1 100 2.2372137 4 + 10 1.7708562 1 101 5.9130949 4 + 11 1.7815769 1 102 5.9651588 4 + 12 1.7898455 1 103 7.0174580 4 + 13 2.1701402 1 104 17.6393363 4 + 14 2.2372137 1 105 17.7316655 4 + 15 5.8959327 1 106 20.1414122 4 + 16 5.9130949 1 107 59.3737501 4 + 17 5.9651588 1 108 179.4830768 4 + 18 6.9188717 1 109 244.0338154 4 + 19 7.0174580 1 110 244.0811769 4 + 20 7.8859822 1 111 554.8102771 4 + 21 17.6087732 1 112 -1.1297585 5 + 22 17.6393363 1 113 -0.3213489 5 + 23 17.7316655 1 114 -0.0807158 5 + 24 20.0337898 1 115 0.3204794 5 + 25 20.1414122 1 116 0.3259551 5 + 26 26.6113430 1 117 0.7509508 5 + 27 59.2873575 1 118 1.9144964 5 + 28 59.3737501 1 119 1.9327550 5 + 29 79.2515802 1 120 3.5499425 5 + 30 179.4315707 1 121 5.1307924 5 + 31 179.4830768 1 122 5.1384799 5 + 32 217.0049453 1 123 5.1616176 5 + 33 244.0180320 1 124 6.1233174 5 + 34 244.0338154 1 125 6.1625319 5 + 35 244.0811769 1 126 11.8325349 5 + 36 554.7869105 1 127 14.8604685 5 + 37 554.8102771 1 128 14.8770913 5 + 38 580.5613031 1 129 14.9271303 5 + 39 2066.0755643 1 130 17.5989071 5 + 40 -1.0368314 2 131 17.6525718 5 + 41 -0.3100342 2 132 36.2474571 5 + 42 -0.0667442 2 133 70.0956860 5 + 43 0.3218453 2 134 70.1387527 5 + 44 0.3328727 2 135 105.4786306 5 + 45 0.7928507 2 136 289.7538375 5 + 46 1.9190475 2 137 289.7735852 5 + 47 1.9558517 2 138 296.6819420 5 + 48 3.6265133 2 139 835.4293088 5 + 49 5.1327131 2 140 -0.1723892 6 + 50 5.1481066 2 141 0.4428613 6 + 51 5.1790488 2 142 1.7661629 6 + 52 6.1330868 2 143 1.7787245 6 + 53 6.2121441 2 144 2.1868993 6 + 54 11.9302745 2 145 5.9002153 6 + 55 14.8646216 2 146 5.9346759 6 + 56 14.8979096 2 147 6.9433250 6 + 57 14.9648316 2 148 17.6164043 6 + 58 17.6122953 2 149 17.6776875 6 + 59 17.7201021 2 150 20.0605336 6 + 60 36.3377207 2 151 59.3089500 6 + 61 70.1064501 2 152 179.4444563 6 + 62 70.1926251 2 153 244.0219776 6 + 63 105.5423242 2 154 244.0535473 6 + 64 289.7587762 2 155 554.7927573 6 + 65 289.7982441 2 156 -0.1723892 7 + 66 296.7183400 2 157 0.4428613 7 + 67 835.4459296 2 158 1.7661629 7 + 68 -1.0368314 3 159 1.7787245 7 + 69 -0.3100342 3 160 2.1868993 7 + 70 -0.0667442 3 161 5.9002153 7 + 71 0.3218453 3 162 5.9346759 7 + 72 0.3328727 3 163 6.9433250 7 + 73 0.7928507 3 164 17.6164043 7 + 74 1.9190475 3 165 17.6776875 7 + 75 1.9558517 3 166 20.0605336 7 + 76 3.6265133 3 167 59.3089500 7 + 77 5.1327131 3 168 179.4444563 7 + 78 5.1481066 3 169 244.0219776 7 + 79 5.1790488 3 170 244.0535473 7 + 80 6.1330868 3 171 554.7927573 7 + 81 6.2121441 3 172 0.3259551 8 + 82 11.9302745 3 173 1.9327550 8 + 83 14.8646216 3 174 5.1384799 8 + 84 14.8979096 3 175 5.1616176 8 + 85 14.9648316 3 176 6.1625319 8 + 86 17.6122953 3 177 14.8770913 8 + 87 17.7201021 3 178 14.9271303 8 + 88 36.3377207 3 179 17.6525718 8 + 89 70.1064501 3 180 70.1387527 8 + 90 70.1926251 3 181 289.7735852 8 + 91 105.5423242 3 +------------------------------------------------------------------------ + -22.3128880174725 -2.66289786996332 -2.04389356797429 + -2.04389356797429 -0.433915749862890 -0.181315794709066 + -0.177886854918667 1.202672967161864E-002 0.399622841309708 + 0.406764900610794 1.71461626498242 1.76050275498389 + 1.76584980022263 1.78198629625874 2.08712767650823 + 2.10607096517425 5.87329657804176 5.88520878788754 + 5.92100391571413 6.84224605269104 6.84629562382252 + 7.80178895511731 17.5640930002399 17.5839468434947 + 17.6436479191004 19.9762503353770 20.0175179618798 + 26.5528061942333 59.2578130001338 59.3118787357289 + 79.2233556522326 179.420887293093 179.461292438535 + 216.993816024141 244.006744982121 244.019730941334 + 244.058695546286 554.784036766100 554.804530110754 + 580.557592240489 2066.07435742961 -0.336660224067013 + -9.968636611871078E-002 0.319582141724994 0.328772401628597 + 0.692664958192906 1.89896817927551 1.91894854421157 + 3.48583422980685 5.12419847453146 5.13710858478403 + 5.16305078590377 6.07877979738107 6.11259739739120 + 11.8132671419207 14.8372922071151 14.8626127103499 + 14.9134383761233 17.5470415844957 17.6014125397045 + 36.2699891878656 70.0706065219507 70.1274944497231 + 105.513071594609 289.750203955587 289.782803041253 + 296.708106931012 835.442977479548 -0.336660224067005 + -9.968636611873052E-002 0.319582141724998 0.328772401628594 + 0.692664958192911 1.89896817927551 1.91894854421155 + 3.48583422980665 5.12419847453145 5.13710858478404 + 5.16305078590375 6.07877979738110 6.11259739739121 + 11.8132671419280 14.8372922071151 14.8626127103499 + 14.9134383761233 17.5470415844958 17.6014125397044 + 36.2699891878753 70.0706065219505 70.1274944497229 + 105.513071594611 289.750203955586 289.782803041252 + 296.708106931017 835.442977479553 -0.177886854918673 + 0.399622841309717 1.76584980022265 1.78198629625875 + 2.08712767650826 5.88520878788754 5.92100391571416 + 6.84629562382257 17.5839468434947 17.6436479191004 + 20.0175179618798 59.3118787357291 179.461292438535 + 244.019730941334 244.058695546286 554.804530110752 + -1.22379751854084 -0.326723759363375 -8.738258356199918E-002 + 0.318448615586477 0.323002583684727 0.729537877667124 + 1.89649530080167 1.90642278590178 3.51419504367679 + 5.12258753051785 5.12903505566190 5.14843812264108 + 6.07456899441893 6.09143379050099 11.7962211492264 + 14.8341314415252 14.8467802253909 14.8848185157601 + 17.5402613076774 17.5674033534010 36.2232753511708 + 70.0634973511328 70.0919364725441 105.467148406645 + 289.746125407886 289.762434616929 296.677670385679 + 835.428031007659 -0.180529614459719 0.404793998321084 + 1.76183649934349 1.77256183914948 2.10078384409564 + 5.87627304678880 5.90011743661290 6.84323007324655 + 17.5690541833976 17.6087975148967 19.9865097896302 + 59.2713284298373 179.430994922659 244.009991366832 + 244.035964966912 554.789164198175 -0.180529614459720 + 0.404793998321079 1.76183649934348 1.77256183914950 + 2.10078384409565 5.87627304678880 5.90011743661289 + 6.84323007324655 17.5690541833976 17.6087975148967 + 19.9865097896301 59.2713284298372 179.430994922659 + 244.009991366832 244.035964966913 554.789164198175 + 0.323002583684723 1.90642278590178 5.12903505566192 + 5.14843812264106 6.09143379050097 14.8467802253909 + 14.8848185157601 17.5674033534010 70.0919364725441 + 289.762434616930 + -22.2100886154107 -2.29613513222281 -0.420033278512392 + -0.175328174956631 -0.163736113471529 3.554261406585121E-002 + 0.434706740448486 0.466971510725474 1.76460204527827 + 1.77085619947106 1.78157687527585 1.78984547668798 + 2.17014021984239 2.23721373784161 5.89593269949526 + 5.91309487342245 5.96515880876414 6.91887165351778 + 7.01745796462717 7.88598223976439 17.6087731680510 + 17.6393362831935 17.7316655210243 20.0337898148629 + 20.1414121642191 26.6113429834991 59.2873574979449 + 59.3737500642458 79.2515802152680 179.431570747356 + 179.483076796968 217.004945329679 244.018031956581 + 244.033815395698 244.081176877526 554.786910523037 + 554.810277086418 580.561303144513 2066.07556425485 + -1.03683142341168 -0.310034184703930 -6.674424796246570E-002 + 0.321845349960790 0.332872669156439 0.792850728339797 + 1.91904749579958 1.95585174654761 3.62651332591744 + 5.13271310663576 5.14810662027198 5.17904876015570 + 6.13308684837704 6.21214409761864 11.9302745103415 + 14.8646215801647 14.8979095774498 14.9648316281166 + 17.6122952842960 17.7201021142217 36.3377206884955 + 70.1064501299697 70.1926250644006 105.542324195293 + 289.758776224036 289.798244113142 296.718339962469 + 835.445929645390 -1.03683142341164 -0.310034184703915 + -6.674424796245688E-002 0.321845349960789 0.332872669156445 + 0.792850728339858 1.91904749579958 1.95585174654760 + 3.62651332591738 5.13271310663575 5.14810662027198 + 5.17904876015568 6.13308684837705 6.21214409761865 + 11.9302745103445 14.8646215801647 14.8979095774499 + 14.9648316281167 17.6122952842960 17.7201021142217 + 36.3377206884979 70.1064501299696 70.1926250644007 + 105.542324195293 289.758776224036 289.798244113142 + 296.718339962472 835.445929645394 -0.163736113471527 + 0.466971510725450 1.77085619947102 1.78984547668800 + 2.23721373784162 5.91309487342246 5.96515880876416 + 7.01745796462709 17.6393362831935 17.7316655210243 + 20.1414121642192 59.3737500642456 179.483076796968 + 244.033815395699 244.081176877527 554.810277086416 + -1.12975845623102 -0.321348859274334 -8.071577940139696E-002 + 0.320479445582532 0.325955127669075 0.750950828478149 + 1.91449635333369 1.93275501872930 3.54994246676269 + 5.13079236078235 5.13847988022107 5.16161759198188 + 6.12331742553341 6.16253192979510 11.8325349025719 + 14.8604684889308 14.8770913448060 14.9271303442446 + 17.5989070646824 17.6525718457901 36.2474570717536 + 70.0956859850754 70.1387527395454 105.478630569018 + 289.753837496445 289.773585245606 296.681942002639 + 835.429308786569 -0.172389225311907 0.442861329531865 + 1.76616285056600 1.77872448713466 2.18689931128837 + 5.90021527605849 5.93467591726523 6.94332504158503 + 17.6164043199209 17.6776875146739 20.0605336495457 + 59.3089499950368 179.444456307923 244.021977642069 + 244.053547310196 554.792757306568 -0.172389225311920 + 0.442861329531860 1.76616285056601 1.77872448713466 + 2.18689931128834 5.90021527605847 5.93467591726524 + 6.94332504158496 17.6164043199209 17.6776875146739 + 20.0605336495456 59.3089499950368 179.444456307923 + 244.021977642069 244.053547310197 554.792757306567 + 0.325955127669072 1.93275501872930 5.13847988022109 + 5.16161759198189 6.16253192979510 14.8770913448060 + 14.9271303442445 17.6525718457901 70.1387527395454 + 289.773585245607 + @CHECKOUT-I, Total execution time (CPU/WALL): 20.57/ 198.18 seconds. +--executable xvtran finished with status 0 in 198.26 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 15647652 + PPPH 1425136 + PPHH 33817 + PHPH 21653 + PHHH 1154 + HHHH 22 + + TOTAL 17129434 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16366993 + PPPH 745704 + PPHH 9357 + PHPH 7152 + PHHH 222 + HHHH 6 + + TOTAL 17129434 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 31990355 + PPPH1H 1458176 + PPPH2H 729000 + PPHH 34656 + PHPH1P 6984 + PHPH2P 22200 + PHHH1P 384 + PHHH2P 626 + HHHH 15 + + TOTAL 34242396 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.100086500916 a.u. + E2(AA) = -0.019640866603 a.u. + E2(BB) = -0.001198578096 a.u. + E2(AB) = -0.123944952526 a.u. + E2(SINGLE) = -0.004801937132 a.u. + E2(TOT) = -0.144784397224 a.u. + Total MP2 energy = -73.249672835272 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 100 15]-0.00976 [ 3 2 144 112]-0.00917 [ 4 2 160 112]-0.00917 +[ 3 2 141 112] 0.00905 [ 4 2 157 112] 0.00905 [ 4 3 73 46]-0.00853 +[ 4 3 97 9]-0.00841 [ 4 3 100 9] 0.00810 [ 4 3 97 15] 0.00810 +[ 4 3 73 49] 0.00607 [ 4 3 76 46] 0.00607 [ 4 3 76 49]-0.00586 +[ 4 2 73 11] 0.00535 [ 3 2 46 11] 0.00535 [ 4 3 73 43]-0.00532 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12164 symmetry allowed elements): 0.0452132366. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 126 112] 0.00171 [ 2 1 82 68] 0.00167 [ 2 1 54 40] 0.00167 +[ 2 1 120 112]-0.00130 [ 2 1 76 68]-0.00128 [ 2 1 48 40]-0.00128 +[ 2 1 132 112]-0.00090 [ 2 1 60 40]-0.00088 [ 2 1 88 68]-0.00088 +[ 2 1 82 73] 0.00082 [ 2 1 54 45] 0.00082 [ 2 1 126 117] 0.00079 +[ 2 1 82 76]-0.00071 [ 2 1 54 48]-0.00071 [ 2 1 126 120]-0.00070 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0052902054. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 112 112]-0.06572 [ 3 2 144 112]-0.01806 [ 4 2 160 112]-0.01806 +[ 3 2 15 40]-0.01759 [ 3 2 100 68]-0.01759 [ 4 2 100 40]-0.01759 +[ 4 2 15 68] 0.01759 [ 3 2 141 112] 0.01732 [ 4 2 157 112] 0.01732 +[ 4 2 9 68]-0.01716 [ 3 2 9 40] 0.01716 [ 3 2 97 68] 0.01716 +[ 4 2 97 40] 0.01716 [ 4 2 16 68]-0.00992 [ 3 2 16 40]-0.00992 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 34656 symmetry allowed elements): 0.1195809525. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 13.53/ 45.49 seconds. +--executable xintprc finished with status 0 in 45.69 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.149642203480 a.u. + The total correlation energy is -0.162890766263 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.26463665E-01. + Largest element of DIIS residual : -0.26463665E-01. + The total correlation energy is -0.166753260009 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13330196E-01. + Largest element of DIIS residual : -0.46537916E-02. + The total correlation energy is -0.169192383036 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.24582564E-02. + Largest element of DIIS residual : -0.30776427E-03. + The total correlation energy is -0.169514911309 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.23630376E-03. + Largest element of DIIS residual : -0.64217402E-04. + The total correlation energy is -0.169531636662 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.17189113E-04. + Largest element of DIIS residual : 0.10690932E-04. + The total correlation energy is -0.169529734518 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.42988928E-05. + Largest element of DIIS residual : 0.27409167E-05. + The total correlation energy is -0.169529992194 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13851472E-05. + Largest element of DIIS residual : 0.74369676E-06. + The total correlation energy is -0.169530037157 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.33111452E-06. + Largest element of DIIS residual : 0.12540734E-06. + The total correlation energy is -0.169530019573 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.81069882E-07. + Largest element of DIIS residual : 0.61717052E-07. + The total correlation energy is -0.169530008691 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.31482935E-07. + Largest element of DIIS residual : 0.16646462E-07. + The total correlation energy is -0.169530005169 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.93303965E-08. + Largest element of DIIS residual : 0.30772417E-08. + The total correlation energy is -0.169530004132 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.15981281E-08. + Largest element of DIIS residual : 0.40702874E-09. + The total correlation energy is -0.169530003965 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.22641546E-09. + Largest element of DIIS residual : -0.14185616E-09. + The total correlation energy is -0.169530003936 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.51328920E-10. + Largest element of DIIS residual : -0.36982085E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.169530003929 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 5 ] 0.01331 [ 2 8 ] 0.01318 [ 2 11 ]-0.01047 +[ 2 16 ] 0.00911 [ 2 10 ]-0.00859 [ 2 6 ] 0.00454 +[ 2 20 ]-0.00414 [ 4 73 ] 0.00194 [ 3 46 ] 0.00194 +[ 2 22 ] 0.00145 [ 3 49 ]-0.00130 [ 4 76 ]-0.00130 +[ 1 11 ]-0.00119 [ 3 43 ] 0.00106 [ 4 70 ] 0.00106 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 128 symmetry allowed elements): 0.0260256987. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 100 15]-0.01011 [ 4 3 73 46]-0.01011 [ 3 2 141 112] 0.00894 +[ 4 2 157 112] 0.00894 [ 4 3 97 9]-0.00855 [ 4 2 160 112]-0.00846 +[ 3 2 144 112]-0.00846 [ 4 3 100 9] 0.00837 [ 4 3 97 15] 0.00837 +[ 4 3 76 46] 0.00708 [ 4 3 73 49] 0.00708 [ 4 3 76 49]-0.00654 +[ 4 3 70 46]-0.00633 [ 4 3 73 43]-0.00633 [ 4 2 73 11] 0.00627 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12164 symmetry allowed elements): 0.0481659284. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.01843 [ 2 13 ]-0.01792 [ 2 4 ]-0.01012 +[ 2 3 ]-0.00939 [ 2 6 ]-0.00880 [ 2 18 ] 0.00714 +[ 2 11 ] 0.00513 [ 2 24 ]-0.00085 [ 1 18 ] 0.00078 +[ 1 11 ] 0.00071 [ 1 20 ]-0.00066 [ 1 13 ]-0.00064 +[ 1 24 ]-0.00053 [ 1 6 ]-0.00044 [ 2 26 ]-0.00034 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 74 symmetry allowed elements): 0.0317750312. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 82 68] 0.00161 [ 2 1 54 40] 0.00161 [ 2 1 126 112] 0.00152 +[ 2 1 76 68]-0.00121 [ 2 1 48 40]-0.00121 [ 2 1 120 112]-0.00106 +[ 2 1 60 40]-0.00086 [ 2 1 88 68]-0.00086 [ 2 1 132 112]-0.00085 +[ 2 1 82 73] 0.00080 [ 2 1 54 45] 0.00080 [ 2 1 126 117] 0.00078 +[ 2 1 126 120]-0.00071 [ 2 1 82 76]-0.00070 [ 2 1 54 48]-0.00070 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0050347994. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 112 112]-0.11955 [ 3 2 141 112] 0.02268 [ 4 2 157 112] 0.02268 +[ 4 2 9 68]-0.02226 [ 3 2 9 40] 0.02226 [ 4 2 97 40] 0.02226 +[ 3 2 97 68] 0.02226 [ 4 2 160 112]-0.02194 [ 3 2 144 112]-0.02194 +[ 3 2 15 40]-0.02112 [ 4 2 100 40]-0.02112 [ 3 2 100 68]-0.02112 +[ 4 2 15 68] 0.02112 [ 2 2 112 113]-0.01582 [ 2 2 112 114]-0.01467 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 34656 symmetry allowed elements): 0.1717761892. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.149642203480 -73.249728704395 DIIS + 1 -0.162890766263 -73.262977267179 DIIS + 2 -0.166753260009 -73.266839760924 DIIS + 3 -0.169192383036 -73.269278883952 DIIS + 4 -0.169514911309 -73.269601412225 DIIS + 5 -0.169531636662 -73.269618137577 DIIS + 6 -0.169529734518 -73.269616235434 DIIS + 7 -0.169529992194 -73.269616493110 DIIS + 8 -0.169530037157 -73.269616538073 DIIS + 9 -0.169530019573 -73.269616520489 DIIS + 10 -0.169530008691 -73.269616509607 DIIS + 11 -0.169530005169 -73.269616506085 DIIS + 12 -0.169530004132 -73.269616505048 DIIS + 13 -0.169530003965 -73.269616504880 DIIS + 14 -0.169530003929 -73.269616504845 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000025082173136 + @TRPS2-I, E4ST B 0.000005109738905 + E(CCSD) = -73.269616504845 + E(CCSD(T)) = -73.271644026960 + @CHECKOUT-I, Total execution time (CPU/WALL): 19.36/ 10.49 seconds. +--executable xvcc finished with status 0 in 10.59 seconds (walltime). + The final electronic energy is -73.271644026960203 a.u. + This computation required 297.61 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 11:13:35 EDT 2024 + diff --git a/O++/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDT.txt b/O++/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDT.txt new file mode 100644 index 0000000..bd41fba --- /dev/null +++ b/O++/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDT.txt @@ -0,0 +1,3344 @@ +Starting run at: Tue Mar 26 11:18:03 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra321 + Tue Mar 26 11:18:04 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV6Z-MOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 231 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 1.34 seconds. +--executable xjoda finished with status 0 in 1.40 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 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0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 81.6280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 24.0650000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 62.8500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 1 1 + 2.77300000000000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.14/ 0.14 SECONDS. + @TWOEL-I, 931614 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 8207064 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 4694161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 19773624 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33606463. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 118.38/ 118.54 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 118.55/ 119.74 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 119.77 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 231 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 50 + 2 34 + 3 34 + 4 22 + 5 34 + 6 22 + 7 22 + 8 13 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 3566671 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 27 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 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0 0 0 + 353 -73.100234241937713 0.1245770975D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 354 -73.100234241937812 0.1910538305D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 355 -73.100234241937017 0.1571165198D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 356 -73.100234241937102 0.1055308618D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 357 -73.100234241936903 0.1570120852D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 358 -73.100234241937017 0.2556728829D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.100234241937187 0.5797599640D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3128268188 -607.1628853031 Ag Ag (1) + 2 2 -2.6628790270 -72.4606221507 Ag Ag (1) + 3 51 -2.0438891050 -55.6170500633 u B2u (2) + 4 85 -2.0438891050 -55.6170500633 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 141 -1.2237655602 -33.3003538507 Au B1u (5) + 6 3 -0.4341848865 -11.8147714136 Ag Ag (1) + 7 52 -0.3216788470 -8.7533264361 u B2u (2) + 8 86 -0.3216788470 -8.7533264361 u B3u (3) + 9 142 -0.3082138422 -8.3869250289 Au B1u (5) + 10 4 -0.0623194961 -1.6957997027 Ag Ag (1) + 11 5 0.0133465438 0.3631779215 g Ag (1) + 12 119 0.0133465438 0.3631779215 g B1g (4) + 13 197 0.0134771773 0.3667326377 g B2g (7) + 14 175 0.0134771773 0.3667326377 g B3g (6) + 15 6 0.0145524470 0.3959922136 Ag Ag (1) + 16 53 0.2225270736 6.0552695158 u B2u (2) + 17 87 0.2225270736 6.0552695158 u B3u (3) + 18 143 0.2511615129 6.8344522236 Au B1u (5) + 19 144 0.9755361636 26.5456885677 Au B1u (5) + 20 54 0.9775905020 26.6015899577 u B2u (2) + 21 88 0.9775905020 26.6015899577 u B3u (3) + 22 219 0.9837936731 26.7703868251 u Au (8) + 23 145 0.9837936731 26.7703868251 u B1u (5) + 24 55 0.9942486563 27.0548813820 u B2u (2) + 25 89 0.9942486563 27.0548813820 u B3u (3) + 26 7 1.0967860728 29.8450663339 Ag Ag (1) + 27 8 1.2896598683 35.0934291321 g Ag (1) + 28 120 1.2896598683 35.0934291321 g B1g (4) + 29 176 1.3030223376 35.4570404074 g B3g (6) + 30 198 1.3030223376 35.4570404074 g B2g (7) + 31 9 1.3086912969 35.6113006334 Ag Ag (1) + 32 56 1.8142351697 49.3678487799 u B2u (2) + 33 90 1.8142351697 49.3678487799 u B3u (3) + 34 146 1.8486357955 50.3039373995 Au B1u (5) + 35 10 3.4809337560 94.7210230257 Ag Ag (1) + 36 177 3.4832242975 94.7833518263 g B3g (6) + 37 199 3.4832242975 94.7833518263 g B2g (7) + 38 121 3.4901044184 94.9705694351 g B1g (4) + 39 11 3.4901044184 94.9705694351 g Ag (1) + 40 178 3.5015944141 95.2832281142 g B3g (6) + 41 200 3.5015944141 95.2832281142 g B2g (7) + 42 12 3.5177103954 95.7217662586 g Ag (1) + 43 122 3.5177103954 95.7217662586 g B1g (4) + 44 147 3.8765783554 105.4870599093 Au B1u (5) + 45 57 3.8799892044 105.5798738284 u B2u (2) + 46 91 3.8799892044 105.5798738284 u B3u (3) + 47 220 3.8902245493 105.8583917239 u Au (8) + 48 148 3.8902245493 105.8583917239 u B1u (5) + 49 58 3.9073014102 106.3230767328 u B2u (2) + 50 92 3.9073014102 106.3230767328 u B3u (3) + 51 13 4.5194187656 122.9796367754 g Ag (1) + 52 123 4.5194187656 122.9796367754 g B1g (4) + 53 179 4.5236230002 123.0940398150 g B3g (6) + 54 201 4.5236230002 123.0940398150 g B2g (7) + 55 14 4.5244896531 123.1176226391 Ag Ag (1) + 56 15 4.8504947142 131.9886713466 Ag Ag (1) + 57 93 6.0186930667 163.7769646050 u B3u (3) + 58 59 6.0186930667 163.7769646050 u B2u (2) + 59 149 6.0226600583 163.8849119350 Au B1u (5) + 60 150 7.8917256417 214.7447721248 Au B1u (5) + 61 60 7.8939940899 214.8064997369 u B2u (2) + 62 94 7.8939940899 214.8064997369 u B3u (3) + 63 151 7.9008060118 214.9918615548 u B1u (5) + 64 221 7.9008060118 214.9918615548 u Au (8) + 65 61 7.9121811800 215.3013956204 u B2u (2) + 66 95 7.9121811800 215.3013956204 u B3u (3) + 67 152 7.9281526889 215.7360024707 B1u (5) + 68 222 7.9281526889 215.7360024707 Au (8) + 69 96 7.9487671734 216.2969511121 u B3u (3) + 70 62 7.9487671734 216.2969511121 u B2u (2) + 71 153 10.4929712317 285.5282631920 Au B1u (5) + 72 97 10.4986918864 285.6839301201 u B3u (3) + 73 63 10.4986918864 285.6839301201 u B2u (2) + 74 223 10.5158491054 286.1508017826 u Au (8) + 75 154 10.5158491054 286.1508017826 u B1u (5) + 76 64 10.5444359763 286.9286900891 u B2u (2) + 77 98 10.5444359763 286.9286900891 u B3u (3) + 78 16 10.9927686292 299.1284417980 Ag Ag (1) + 79 180 10.9969947339 299.2434399533 g B3g (6) + 80 202 10.9969947339 299.2434399533 g B2g (7) + 81 124 11.0096698379 299.5883470673 g B1g (4) + 82 17 11.0096698379 299.5883470673 g Ag (1) + 83 203 11.0307817225 300.1628306535 g B2g (7) + 84 181 11.0307817225 300.1628306535 g B3g (6) + 85 18 11.0603023847 300.9661287099 g Ag (1) + 86 125 11.0603023847 300.9661287099 g B1g (4) + 87 19 12.3167093305 335.1546998180 Ag Ag (1) + 88 182 12.3240192290 335.3536122696 g B3g (6) + 89 204 12.3240192290 335.3536122696 g B2g (7) + 90 126 12.3463112075 335.9602078420 g B1g (4) + 91 20 12.3463112075 335.9602078420 g Ag (1) + 92 21 15.7504766178 428.5922579808 Ag Ag (1) + 93 155 16.5623652513 450.6848708637 Au B1u (5) + 94 99 16.5981462927 451.6585225004 u B3u (3) + 95 65 16.5981462927 451.6585225005 u B2u (2) + 96 22 18.5522614718 504.8326998463 Ag Ag (1) + 97 183 18.5546965606 504.8989619824 g B3g (6) + 98 205 18.5546965606 504.8989619824 g B2g (7) + 99 127 18.5620056922 505.0978535637 g B1g (4) + 100 23 18.5620056922 505.0978535637 g Ag (1) + 101 206 18.5742004879 505.4296908242 g B2g (7) + 102 184 18.5742004879 505.4296908242 g B3g (6) + 103 128 18.5913004050 505.8950032264 g B1g (4) + 104 24 18.5913004050 505.8950032264 g Ag (1) + 105 185 18.6133328721 506.4945371352 XXXX XXXX (6) + 106 207 18.6133328721 506.4945371352 XXXX XXXX (7) + 107 129 18.6403334828 507.2292611035 XXXX XXXX (4) + 108 25 18.6403334828 507.2292611035 XXXX XXXX (1) + 109 156 24.3531272116 662.6822815445 Au B1u (5) + 110 100 24.3570089555 662.7879091664 u B3u (3) + 111 66 24.3570089555 662.7879091664 u B2u (2) + 112 157 24.3686588567 663.1049190945 u B1u (5) + 113 224 24.3686588567 663.1049190945 u Au (8) + 114 67 24.3880910299 663.6336954078 u B2u (2) + 115 101 24.3880910299 663.6336954078 u B3u (3) + 116 225 24.4153293432 664.3748875950 Au (8) + 117 158 24.4153293432 664.3748875950 B1u (5) + 118 102 24.4504079001 665.3294236548 u B3u (3) + 119 68 24.4504079001 665.3294236548 u B2u (2) + 120 159 26.2371878662 713.9501783654 Au B1u (5) + 121 103 26.2452339324 714.1691229572 u B3u (3) + 122 69 26.2452339324 714.1691229572 u B2u (2) + 123 226 26.2693798165 714.8261658661 u Au (8) + 124 160 26.2693798165 714.8261658661 u B1u (5) + 125 104 26.3096494008 715.9219569651 u B3u (3) + 126 70 26.3096494008 715.9219569651 u B2u (2) + 127 26 29.4060997349 800.1806541860 Ag Ag (1) + 128 208 29.4117869860 800.3354121538 g B2g (7) + 129 186 29.4117869860 800.3354121538 g B3g (6) + 130 130 29.4288521057 800.7997776711 g B1g (4) + 131 27 29.4288521057 800.7997776711 g Ag (1) + 132 187 29.4573054547 801.5740326588 g B3g (6) + 133 209 29.4573054547 801.5740326588 g B2g (7) + 134 131 29.4971652257 802.6586721686 g B1g (4) + 135 28 29.4971652257 802.6586721687 g Ag (1) + 136 29 31.2717113448 850.9465269777 Ag Ag (1) + 137 188 31.2858877819 851.3322874439 g B3g (6) + 138 210 31.2858877819 851.3322874440 g B2g (7) + 139 30 31.3286706957 852.4964697144 g Ag (1) + 140 132 31.3286706957 852.4964697144 g B1g (4) + 141 161 43.2439556092 1176.7278558133 Au B1u (5) + 142 105 43.2999603687 1178.2518227986 u B3u (3) + 143 71 43.2999603687 1178.2518227987 u B2u (2) + 144 31 44.1330827876 1200.9222363563 Ag Ag (1) + 145 162 76.7395804983 2088.1901468932 Au B1u (5) + 146 72 76.7474480450 2088.4042337241 u B2u (2) + 147 106 76.7474480450 2088.4042337241 u B3u (3) + 148 227 76.7710504835 2089.0464887266 u Au (8) + 149 163 76.7710504835 2089.0464887267 u B1u (5) + 150 107 76.8103873383 2090.1168989636 u B3u (3) + 151 73 76.8103873383 2090.1168989637 u B2u (2) + 152 32 78.7668488256 2143.3549226029 Ag Ag (1) + 153 189 78.7818716462 2143.7637143331 g B3g (6) + 154 211 78.7818716462 2143.7637143332 g B2g (7) + 155 33 78.8270115739 2144.9920342128 g Ag (1) + 156 133 78.8270115739 2144.9920342128 g B1g (4) + 157 164 108.5867340577 2954.7952525972 Au B1u (5) + 158 108 108.6399255020 2956.2426653810 u B3u (3) + 159 74 108.6399255020 2956.2426653814 u B2u (2) + 160 34 110.3461777583 3002.6721497069 Ag Ag (1) + 161 35 121.3118547749 3301.0633912450 Ag Ag (1) + 162 190 121.3166117770 3301.1928358529 g B3g (6) + 163 212 121.3166117770 3301.1928358529 g B2g (7) + 164 134 121.3308844134 3301.5812140336 g B1g (4) + 165 36 121.3308844134 3301.5812140336 g Ag (1) + 166 213 121.3546775759 3302.2286589018 g B2g (7) + 167 191 121.3546775759 3302.2286589018 g B3g (6) + 168 37 121.3879994231 3303.1353924621 g Ag (1) + 169 135 121.3879994231 3303.1353924621 g B1g (4) + 170 38 195.8038381221 5328.0933103319 Ag Ag (1) + 171 192 195.8154379355 5328.4089573005 g B3g (6) + 172 214 195.8154379355 5328.4089573005 g B2g (7) + 173 136 195.8502380435 5329.3559163839 g B1g (4) + 174 39 195.8502380435 5329.3559163839 g Ag (1) + 175 165 229.0342434576 6232.3386104533 Au B1u (5) + 176 109 229.0396406791 6232.4854763183 u B3u (3) + 177 75 229.0396406791 6232.4854763183 u B2u (2) + 178 166 229.0558304984 6232.9260236976 u B1u (5) + 179 228 229.0558304984 6232.9260236977 u Au (8) + 180 76 229.0828074529 6233.6601039489 u B2u (2) + 181 110 229.0828074529 6233.6601039489 u B3u (3) + 182 40 254.5374507496 6926.3161620067 Ag Ag (1) + 183 167 262.9157669921 7154.3017375269 Au B1u (5) + 184 111 262.9545902641 7155.3581724672 u B3u (3) + 185 77 262.9545902641 7155.3581724674 u B2u (2) + 186 168 384.2953898093 10457.2091909533 Au B1u (5) + 187 78 384.2975705987 10457.2685332490 u B2u (2) + 188 112 384.2975705987 10457.2685332490 u B3u (3) + 189 229 384.3041131055 10457.4465639119 u Au (8) + 190 169 384.3041131055 10457.4465639119 u B1u (5) + 191 79 384.3150177462 10457.7432942695 u B2u (2) + 192 113 384.3150177462 10457.7432942695 u B3u (3) + 193 230 384.3302852146 10458.1587432050 Au (8) + 194 170 384.3302852146 10458.1587432051 B1u (5) + 195 80 384.3499164825 10458.6929371628 u B2u (2) + 196 114 384.3499164825 10458.6929371629 u B3u (3) + 197 41 449.9293280099 12243.1994473826 Ag Ag (1) + 198 215 449.9318182941 12243.2672114608 g B2g (7) + 199 193 449.9318182941 12243.2672114608 g B3g (6) + 200 42 449.9392892530 12243.4705065867 g Ag (1) + 201 137 449.9392892530 12243.4705065867 g B1g (4) + 202 194 449.9517412055 12243.8093414409 g B3g (6) + 203 216 449.9517412055 12243.8093414410 g B2g (7) + 204 138 449.9691746842 12244.2837305142 g B1g (4) + 205 43 449.9691746842 12244.2837305142 g Ag (1) + 206 44 482.7380502950 13135.9701683459 Ag Ag (1) + 207 217 482.7452214746 13136.1653060639 g B2g (7) + 208 195 482.7452214746 13136.1653060639 g B3g (6) + 209 45 482.7667297200 13136.7505751750 g Ag (1) + 210 139 482.7667297200 13136.7505751751 g B1g (4) + 211 46 566.0480989585 15402.9518436011 Ag Ag (1) + 212 171 630.4622784361 17155.7507777624 Au B1u (5) + 213 81 630.4855814058 17156.3848838052 u B2u (2) + 214 115 630.4855814058 17156.3848838054 u B3u (3) + 215 172 686.9628666109 18693.2099449114 Au B1u (5) + 216 82 686.9655459565 18693.2828536119 u B2u (2) + 217 116 686.9655459565 18693.2828536120 u B3u (3) + 218 231 686.9735846355 18693.5015971890 u Au (8) + 219 173 686.9735846355 18693.5015971891 u B1u (5) + 220 117 686.9869845809 18693.8662282397 u B3u (3) + 221 83 686.9869845809 18693.8662282397 u B2u (2) + 222 47 1220.6953217616 33216.8084150416 Ag Ag (1) + 223 218 1220.6988253536 33216.9037526266 g B2g (7) + 224 196 1220.6988253536 33216.9037526266 g B3g (6) + 225 140 1220.7093319914 33217.1896527768 g B1g (4) + 226 48 1220.7093319914 33217.1896527768 g Ag (1) + 227 49 1267.7603788605 34497.5137285024 Ag Ag (1) + 228 174 1544.8656457764 42037.9313887107 Au B1u (5) + 229 118 1544.8768823262 42038.2371507756 u B3u (3) + 230 84 1544.8768823262 42038.2371507761 u B2u (2) + 231 50 4065.0684482919 110616.1360937129 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2100238222 -604.3654735492 Ag Ag (1) + 2 2 -2.2960998364 -62.4800529720 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 141 -1.1297237434 -30.7413459164 Au B1u (5) + 4 85 -1.0367953131 -28.2126347716 u B3u (3) + 5 51 -1.0367953131 -28.2126347716 u B2u (2) + 6 3 -0.4204793800 -11.4418256203 Ag Ag (1) + 7 142 -0.3009319794 -8.1887754696 Au B1u (5) + 8 86 -0.2855979997 -7.7715166671 u B3u (3) + 9 52 -0.2855979997 -7.7715166671 u B2u (2) + 10 4 -0.0448539221 -1.2205372701 Ag Ag (1) + 11 5 0.0329023638 0.8953188348 Ag Ag (1) + 12 197 0.0387127510 1.0534275093 g B2g (7) + 13 175 0.0387127510 1.0534275093 g B3g (6) + 14 119 0.0578653641 1.5745966093 g B1g (4) + 15 6 0.0578653641 1.5745966093 g Ag (1) + 16 143 0.2663034142 7.2464843039 Au B1u (5) + 17 87 0.2960902050 8.0570240889 u B3u (3) + 18 53 0.2960902050 8.0570240889 u B2u (2) + 19 144 0.9847956202 26.7976511907 Au B1u (5) + 20 54 0.9879142711 26.8825139971 u B2u (2) + 21 88 0.9879142711 26.8825139971 u B3u (3) + 22 219 0.9973045344 27.1380360509 u Au (8) + 23 145 0.9973045344 27.1380360509 u B1u (5) + 24 55 1.0131275979 27.5686034994 u B2u (2) + 25 89 1.0131275979 27.5686034994 u B3u (3) + 26 7 1.1470564574 31.2129930432 Ag Ag (1) + 27 8 1.3626293745 37.0790303422 Ag Ag (1) + 28 198 1.3766084293 37.4594197620 g B2g (7) + 29 176 1.3766084293 37.4594197620 g B3g (6) + 30 120 1.4186609074 38.6037258648 g B1g (4) + 31 9 1.4186609074 38.6037258648 g Ag (1) + 32 146 1.8759973380 51.0484828218 Au B1u (5) + 33 90 1.9323252054 52.5812420189 u B3u (3) + 34 56 1.9323252054 52.5812420189 u B2u (2) + 35 10 3.4945620411 95.0918675151 Ag Ag (1) + 36 177 3.4976270712 95.1752712245 g B3g (6) + 37 199 3.4976270712 95.1752712245 g B2g (7) + 38 121 3.5068471821 95.4261631983 g B1g (4) + 39 11 3.5068471821 95.4261631983 g Ag (1) + 40 200 3.5223062137 95.8468248340 g B2g (7) + 41 178 3.5223062137 95.8468248340 g B3g (6) + 42 12 3.5441705838 96.4417845906 g Ag (1) + 43 122 3.5441705838 96.4417845906 g B1g (4) + 44 147 3.9117527013 106.4442025220 Au B1u (5) + 45 57 3.9192515290 106.6482559972 u B2u (2) + 46 91 3.9192515290 106.6482559972 u B3u (3) + 47 220 3.9417902683 107.2615662742 u Au (8) + 48 148 3.9417902683 107.2615662742 u B1u (5) + 49 58 3.9795959874 108.2903121892 u B2u (2) + 50 92 3.9795959874 108.2903121892 u B3u (3) + 51 13 4.5973048539 125.0990249854 Ag Ag (1) + 52 201 4.6183820951 125.6725658783 g B2g (7) + 53 179 4.6183820951 125.6725658783 g B3g (6) + 54 14 4.6825606969 127.4189544159 g Ag (1) + 55 123 4.6825606969 127.4189544159 g B1g (4) + 56 15 4.9259700451 134.0424595148 Ag Ag (1) + 57 149 6.0570846282 164.8216521045 Au B1u (5) + 58 93 6.1407713752 167.0988842623 u B3u (3) + 59 59 6.1407713752 167.0988842623 u B2u (2) + 60 150 7.9078443576 215.1833846830 Au B1u (5) + 61 60 7.9107059125 215.2612515494 u B2u (2) + 62 94 7.9107059125 215.2612515494 u B3u (3) + 63 221 7.9193026960 215.4951819221 u Au (8) + 64 151 7.9193026960 215.4951819221 u B1u (5) + 65 95 7.9336714671 215.8861760621 u B3u (3) + 66 61 7.9336714671 215.8861760621 u B2u (2) + 67 152 7.9538748649 216.4359384641 B1u (5) + 68 222 7.9538748649 216.4359384641 Au (8) + 69 62 7.9800037375 217.1469412350 u B2u (2) + 70 96 7.9800037375 217.1469412350 u B3u (3) + 71 153 10.5456613284 286.9620336130 Au B1u (5) + 72 63 10.5573964730 287.2813631320 u B2u (2) + 73 97 10.5573964730 287.2813631320 u B3u (3) + 74 223 10.5926646146 288.2410580548 u Au (8) + 75 154 10.5926646146 288.2410580548 u B1u (5) + 76 64 10.6517054384 289.8476405492 u B2u (2) + 77 98 10.6517054384 289.8476405492 u B3u (3) + 78 16 11.0284982251 300.1006935286 Ag Ag (1) + 79 180 11.0348486559 300.2734975357 g B3g (6) + 80 202 11.0348486559 300.2734975357 g B2g (7) + 81 124 11.0539233582 300.7925465748 g B1g (4) + 82 17 11.0539233582 300.7925465748 g Ag (1) + 83 203 11.0858023622 301.6600183747 g B2g (7) + 84 181 11.0858023622 301.6600183747 g B3g (6) + 85 18 11.1306499722 302.8803838850 g Ag (1) + 86 125 11.1306499722 302.8803838850 g B1g (4) + 87 19 12.3802209258 336.8829381897 Ag Ag (1) + 88 204 12.4059370168 337.5827085997 g B2g (7) + 89 182 12.4059370168 337.5827085997 g B3g (6) + 90 20 12.4845038923 339.7206219718 g Ag (1) + 91 126 12.4845038923 339.7206219718 g B1g (4) + 92 21 15.8190391639 430.4579397085 Ag Ag (1) + 93 155 16.5939539075 451.5444418998 Au B1u (5) + 94 99 16.6927086873 454.2316960756 u B3u (3) + 95 65 16.6927086873 454.2316960759 u B2u (2) + 96 22 18.5729709212 505.3962326146 Ag Ag (1) + 97 183 18.5759375075 505.4769575312 g B3g (6) + 98 205 18.5759375075 505.4769575312 g B2g (7) + 99 127 18.5848435541 505.7193033791 g B1g (4) + 100 23 18.5848435541 505.7193033791 g Ag (1) + 101 206 18.5997080082 506.1237857387 g B2g (7) + 102 184 18.5997080082 506.1237857387 g B3g (6) + 103 128 18.6205627327 506.6912716437 g B1g (4) + 104 24 18.6205627327 506.6912716437 g Ag (1) + 105 207 18.6474529471 507.4229915773 XXXX XXXX (7) + 106 185 18.6474529471 507.4229915773 XXXX XXXX (6) + 107 129 18.6804378761 508.3205571276 XXXX XXXX (4) + 108 25 18.6804378761 508.3205571276 XXXX XXXX (1) + 109 156 24.3857615684 663.5703075387 Au B1u (5) + 110 100 24.3908836277 663.7096858582 u B3u (3) + 111 66 24.3908836277 663.7096858582 u B2u (2) + 112 157 24.4062575166 664.1280306422 u B1u (5) + 113 224 24.4062575166 664.1280306422 u Au (8) + 114 67 24.4319069066 664.8259860287 u B2u (2) + 115 101 24.4319069066 664.8259860287 u B3u (3) + 116 158 24.4678729723 665.8046724323 B1u (5) + 117 225 24.4678729723 665.8046724323 Au (8) + 118 102 24.5142167517 667.0657507803 u B3u (3) + 119 68 24.5142167517 667.0657507803 u B2u (2) + 120 159 26.2856142632 715.2679276205 Au B1u (5) + 121 103 26.2990608530 715.6338279303 u B3u (3) + 122 69 26.2990608530 715.6338279304 u B2u (2) + 123 160 26.3394488230 716.7328404678 u B1u (5) + 124 226 26.3394488230 716.7328404678 u Au (8) + 125 104 26.4069337066 718.5691975089 u B3u (3) + 126 70 26.4069337066 718.5691975089 u B2u (2) + 127 26 29.4476743132 801.3119559757 Ag Ag (1) + 128 208 29.4558531986 801.5345147610 g B2g (7) + 129 186 29.4558531986 801.5345147610 g B3g (6) + 130 130 29.4804101405 802.2027431235 g B1g (4) + 131 27 29.4804101405 802.2027431235 g Ag (1) + 132 187 29.5214088444 803.3183745722 g B3g (6) + 133 209 29.5214088444 803.3183745722 g B2g (7) + 134 131 29.5789646787 804.8845484462 g B1g (4) + 135 28 29.5789646787 804.8845484462 g Ag (1) + 136 29 31.3145243562 852.1115282456 Ag Ag (1) + 137 188 31.3403918722 852.8154191404 g B3g (6) + 138 210 31.3403918722 852.8154191404 g B2g (7) + 139 30 31.4186940621 854.9461300515 g Ag (1) + 140 132 31.4186940621 854.9461300515 g B1g (4) + 141 161 43.2653825157 1177.3109115829 Au B1u (5) + 142 105 43.3572470461 1179.8106725387 u B3u (3) + 143 71 43.3572470461 1179.8106725392 u B2u (2) + 144 31 44.1752543502 1202.0697829149 Ag Ag (1) + 145 162 76.7672701064 2088.9436194376 Au B1u (5) + 146 72 76.7782148963 2089.2414423100 u B2u (2) + 147 106 76.7782148963 2089.2414423100 u B3u (3) + 148 227 76.8110527296 2090.1350051823 u Au (8) + 149 163 76.8110527296 2090.1350051823 u B1u (5) + 150 107 76.8657948504 2091.6246140196 u B3u (3) + 151 73 76.8657948504 2091.6246140196 u B2u (2) + 152 32 78.7895049658 2143.9714275210 Ag Ag (1) + 153 189 78.8104468667 2144.5412856158 g B3g (6) + 154 211 78.8104468667 2144.5412856158 g B2g (7) + 155 33 78.8734128839 2146.2546780505 g Ag (1) + 156 133 78.8734128839 2146.2546780506 g B1g (4) + 157 164 108.5980651185 2955.1035864390 Au B1u (5) + 158 108 108.6679596490 2957.0055133033 u B3u (3) + 159 74 108.6679596490 2957.0055133039 u B2u (2) + 160 34 110.3674701489 3003.2515451107 Ag Ag (1) + 161 35 121.3330684248 3301.6406440065 Ag Ag (1) + 162 190 121.3391182567 3301.8052683014 g B3g (6) + 163 212 121.3391182567 3301.8052683014 g B2g (7) + 164 134 121.3572708130 3302.2992244689 g B1g (4) + 165 36 121.3572708130 3302.2992244690 g Ag (1) + 166 213 121.3875352927 3303.1227628307 g B2g (7) + 167 191 121.3875352927 3303.1227628307 g B3g (6) + 168 37 121.4299270866 3304.2763021872 g Ag (1) + 169 135 121.4299270866 3304.2763021872 g B1g (4) + 170 38 195.8136092694 5328.3591967678 Ag Ag (1) + 171 192 195.8276510205 5328.7412922394 g B3g (6) + 172 214 195.8276510205 5328.7412922394 g B2g (7) + 173 136 195.8697796553 5329.8876706732 g B1g (4) + 174 39 195.8697796553 5329.8876706732 g Ag (1) + 175 165 229.0441323519 6232.6077009492 Au B1u (5) + 176 109 229.0506038439 6232.7837991992 u B3u (3) + 177 75 229.0506038439 6232.7837991992 u B2u (2) + 178 166 229.0700160320 6233.3120316902 u B1u (5) + 179 228 229.0700160320 6233.3120316902 u Au (8) + 180 76 229.1023621803 6234.1922151333 u B2u (2) + 181 110 229.1023621803 6234.1922151333 u B3u (3) + 182 40 254.5471471182 6926.5800136083 Ag Ag (1) + 183 167 262.9207775313 7154.4380812296 Au B1u (5) + 184 111 262.9663617733 7155.6784915167 u B3u (3) + 185 77 262.9663617733 7155.6784915169 u B2u (2) + 186 168 384.3024585025 10457.4015398737 Au B1u (5) + 187 78 384.3049120951 10457.4683055243 u B2u (2) + 188 112 384.3049120951 10457.4683055243 u B3u (3) + 189 229 384.3122730570 10457.6686074794 u Au (8) + 190 169 384.3122730570 10457.6686074794 u B1u (5) + 191 79 384.3245419397 10458.0024607500 u B2u (2) + 192 113 384.3245419397 10458.0024607501 u B3u (3) + 193 230 384.3417196629 10458.4698903633 Au (8) + 194 170 384.3417196629 10458.4698903634 B1u (5) + 195 80 384.3638075150 10459.0709313740 u B2u (2) + 196 114 384.3638075150 10459.0709313740 u B3u (3) + 197 41 449.9345149797 12243.3405920051 Ag Ag (1) + 198 193 449.9373179086 12243.4168635781 g B3g (6) + 199 215 449.9373179086 12243.4168635781 g B2g (7) + 200 42 449.9457268413 12243.6456822705 g Ag (1) + 201 137 449.9457268413 12243.6456822705 g B1g (4) + 202 194 449.9597422164 12244.0270600144 g B3g (6) + 203 216 449.9597422164 12244.0270600144 g B2g (7) + 204 138 449.9793647660 12244.5610167350 g B1g (4) + 205 43 449.9793647660 12244.5610167350 g Ag (1) + 206 44 482.7416340503 13136.0676872850 Ag Ag (1) + 207 217 482.7496690297 13136.2863301902 g B2g (7) + 208 195 482.7496690297 13136.2863301902 g B3g (6) + 209 45 482.7737678956 13136.9420936708 g Ag (1) + 210 139 482.7737678956 13136.9420936709 g B1g (4) + 211 46 566.0521357565 15403.0616904577 Ag Ag (1) + 212 171 630.4641898979 17155.8027912834 Au B1u (5) + 213 81 630.4899245279 17156.5030661666 u B2u (2) + 214 115 630.4899245279 17156.5030661668 u B3u (3) + 215 172 686.9654926519 18693.2814031208 Au B1u (5) + 216 82 686.9684518525 18693.3619270629 u B2u (2) + 217 116 686.9684518525 18693.3619270629 u B3u (3) + 218 231 686.9773302528 18693.6035206183 u Au (8) + 219 173 686.9773302528 18693.6035206184 u B1u (5) + 220 117 686.9921302571 18694.0062492084 u B3u (3) + 221 83 686.9921302571 18694.0062492085 u B2u (2) + 222 47 1220.6964119859 33216.8380815527 Ag Ag (1) + 223 218 1220.7001724819 33216.9404098508 g B2g (7) + 224 196 1220.7001724819 33216.9404098508 g B3g (6) + 225 140 1220.7114493327 33217.2472685622 g B1g (4) + 226 48 1220.7114493327 33217.2472685622 g Ag (1) + 227 49 1267.7618676583 34497.5542407494 Ag Ag (1) + 228 174 1544.8662667481 42037.9482862083 Au B1u (5) + 229 118 1544.8782639023 42038.2747453714 u B3u (3) + 230 84 1544.8782639023 42038.2747453719 u B2u (2) + 231 50 4065.0688564726 110616.1472008746 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 77.40/ 78.00 seconds. +--executable xvscf finished with status 0 in 78.03 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 931614 AO integrals were read. + 1445959 MO integrals (Spin case AAAA) were written to HF2AA. + 1445959 MO integrals (Spin case BBBB) were written to HF2BB. + 2888008 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 4694161 AO integrals were read. + 6200046 MO integrals (Spin case AAAA) were written to HF2AA. + 6200046 MO integrals (Spin case BBBB) were written to HF2BB. + 12400092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 8207064 AO integrals were read. + 11662089 MO integrals (Spin case AAAA) were written to HF2AA. + 11662089 MO integrals (Spin case BBBB) were written to HF2BB. + 23301292 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 19773624 AO integrals were read. + 25911144 MO integrals (Spin case AAAA) were written to HF2AA. + 25911144 MO integrals (Spin case BBBB) were written to HF2BB. + 51822287 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.3128268 1 117 686.9869846 3 + 2 -2.6628790 1 118 1544.8768823 3 + 3 -2.0438891 2 119 0.0133465 4 + 4 -2.0438891 3 120 1.2896599 4 + 5 -0.4341849 1 121 3.4901044 4 + 6 -0.0623195 1 122 3.5177104 4 + 7 0.0133465 1 123 4.5194188 4 + 8 0.0145524 1 124 11.0096698 4 + 9 1.0967861 1 125 11.0603024 4 + 10 1.2896599 1 126 12.3463112 4 + 11 1.3086913 1 127 18.5620057 4 + 12 3.4809338 1 128 18.5913004 4 + 13 3.4901044 1 129 18.6403335 4 + 14 3.5177104 1 130 29.4288521 4 + 15 4.5194188 1 131 29.4971652 4 + 16 4.5244897 1 132 31.3286707 4 + 17 4.8504947 1 133 78.8270116 4 + 18 10.9927686 1 134 121.3308844 4 + 19 11.0096698 1 135 121.3879994 4 + 20 11.0603024 1 136 195.8502380 4 + 21 12.3167093 1 137 449.9392893 4 + 22 12.3463112 1 138 449.9691747 4 + 23 15.7504766 1 139 482.7667297 4 + 24 18.5522615 1 140 1220.7093320 4 + 25 18.5620057 1 141 -1.2237656 5 + 26 18.5913004 1 142 -0.3082138 5 + 27 18.6403335 1 143 0.2511615 5 + 28 29.4060997 1 144 0.9755362 5 + 29 29.4288521 1 145 0.9837937 5 + 30 29.4971652 1 146 1.8486358 5 + 31 31.2717113 1 147 3.8765784 5 + 32 31.3286707 1 148 3.8902245 5 + 33 44.1330828 1 149 6.0226601 5 + 34 78.7668488 1 150 7.8917256 5 + 35 78.8270116 1 151 7.9008060 5 + 36 110.3461778 1 152 7.9281527 5 + 37 121.3118548 1 153 10.4929712 5 + 38 121.3308844 1 154 10.5158491 5 + 39 121.3879994 1 155 16.5623653 5 + 40 195.8038381 1 156 24.3531272 5 + 41 195.8502380 1 157 24.3686589 5 + 42 254.5374507 1 158 24.4153293 5 + 43 449.9293280 1 159 26.2371879 5 + 44 449.9392893 1 160 26.2693798 5 + 45 449.9691747 1 161 43.2439556 5 + 46 482.7380503 1 162 76.7395805 5 + 47 482.7667297 1 163 76.7710505 5 + 48 566.0480990 1 164 108.5867341 5 + 49 1220.6953218 1 165 229.0342435 5 + 50 1220.7093320 1 166 229.0558305 5 + 51 1267.7603789 1 167 262.9157670 5 + 52 4065.0684483 1 168 384.2953898 5 + 53 -0.3216788 2 169 384.3041131 5 + 54 0.2225271 2 170 384.3302852 5 + 55 0.9775905 2 171 630.4622784 5 + 56 0.9942487 2 172 686.9628666 5 + 57 1.8142352 2 173 686.9735846 5 + 58 3.8799892 2 174 1544.8656458 5 + 59 3.9073014 2 175 0.0134772 6 + 60 6.0186931 2 176 1.3030223 6 + 61 7.8939941 2 177 3.4832243 6 + 62 7.9121812 2 178 3.5015944 6 + 63 7.9487672 2 179 4.5236230 6 + 64 10.4986919 2 180 10.9969947 6 + 65 10.5444360 2 181 11.0307817 6 + 66 16.5981463 2 182 12.3240192 6 + 67 24.3570090 2 183 18.5546966 6 + 68 24.3880910 2 184 18.5742005 6 + 69 24.4504079 2 185 18.6133329 6 + 70 26.2452339 2 186 29.4117870 6 + 71 26.3096494 2 187 29.4573055 6 + 72 43.2999604 2 188 31.2858878 6 + 73 76.7474480 2 189 78.7818716 6 + 74 76.8103873 2 190 121.3166118 6 + 75 108.6399255 2 191 121.3546776 6 + 76 229.0396407 2 192 195.8154379 6 + 77 229.0828075 2 193 449.9318183 6 + 78 262.9545903 2 194 449.9517412 6 + 79 384.2975706 2 195 482.7452215 6 + 80 384.3150177 2 196 1220.6988254 6 + 81 384.3499165 2 197 0.0134772 7 + 82 630.4855814 2 198 1.3030223 7 + 83 686.9655460 2 199 3.4832243 7 + 84 686.9869846 2 200 3.5015944 7 + 85 1544.8768823 2 201 4.5236230 7 + 86 -0.3216788 3 202 10.9969947 7 + 87 0.2225271 3 203 11.0307817 7 + 88 0.9775905 3 204 12.3240192 7 + 89 0.9942487 3 205 18.5546966 7 + 90 1.8142352 3 206 18.5742005 7 + 91 3.8799892 3 207 18.6133329 7 + 92 3.9073014 3 208 29.4117870 7 + 93 6.0186931 3 209 29.4573055 7 + 94 7.8939941 3 210 31.2858878 7 + 95 7.9121812 3 211 78.7818716 7 + 96 7.9487672 3 212 121.3166118 7 + 97 10.4986919 3 213 121.3546776 7 + 98 10.5444360 3 214 195.8154379 7 + 99 16.5981463 3 215 449.9318183 7 + 100 24.3570090 3 216 449.9517412 7 + 101 24.3880910 3 217 482.7452215 7 + 102 24.4504079 3 218 1220.6988254 7 + 103 26.2452339 3 219 0.9837937 8 + 104 26.3096494 3 220 3.8902245 8 + 105 43.2999604 3 221 7.9008060 8 + 106 76.7474480 3 222 7.9281527 8 + 107 76.8103873 3 223 10.5158491 8 + 108 108.6399255 3 224 24.3686589 8 + 109 229.0396407 3 225 24.4153293 8 + 110 229.0828075 3 226 26.2693798 8 + 111 262.9545903 3 227 76.7710505 8 + 112 384.2975706 3 228 229.0558305 8 + 113 384.3150177 3 229 384.3041131 8 + 114 384.3499165 3 230 384.3302852 8 + 115 630.4855814 3 231 686.9735846 8 + 116 686.9655460 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.2100238 1 117 686.9921303 3 + 2 -2.2960998 1 118 1544.8782639 3 + 3 -0.4204794 1 119 0.0578654 4 + 4 -0.0448539 1 120 1.4186609 4 + 5 0.0329024 1 121 3.5068472 4 + 6 0.0578654 1 122 3.5441706 4 + 7 1.1470565 1 123 4.6825607 4 + 8 1.3626294 1 124 11.0539234 4 + 9 1.4186609 1 125 11.1306500 4 + 10 3.4945620 1 126 12.4845039 4 + 11 3.5068472 1 127 18.5848436 4 + 12 3.5441706 1 128 18.6205627 4 + 13 4.5973049 1 129 18.6804379 4 + 14 4.6825607 1 130 29.4804101 4 + 15 4.9259700 1 131 29.5789647 4 + 16 11.0284982 1 132 31.4186941 4 + 17 11.0539234 1 133 78.8734129 4 + 18 11.1306500 1 134 121.3572708 4 + 19 12.3802209 1 135 121.4299271 4 + 20 12.4845039 1 136 195.8697797 4 + 21 15.8190392 1 137 449.9457268 4 + 22 18.5729709 1 138 449.9793648 4 + 23 18.5848436 1 139 482.7737679 4 + 24 18.6205627 1 140 1220.7114493 4 + 25 18.6804379 1 141 -1.1297237 5 + 26 29.4476743 1 142 -0.3009320 5 + 27 29.4804101 1 143 0.2663034 5 + 28 29.5789647 1 144 0.9847956 5 + 29 31.3145244 1 145 0.9973045 5 + 30 31.4186941 1 146 1.8759973 5 + 31 44.1752544 1 147 3.9117527 5 + 32 78.7895050 1 148 3.9417903 5 + 33 78.8734129 1 149 6.0570846 5 + 34 110.3674701 1 150 7.9078444 5 + 35 121.3330684 1 151 7.9193027 5 + 36 121.3572708 1 152 7.9538749 5 + 37 121.4299271 1 153 10.5456613 5 + 38 195.8136093 1 154 10.5926646 5 + 39 195.8697797 1 155 16.5939539 5 + 40 254.5471471 1 156 24.3857616 5 + 41 449.9345150 1 157 24.4062575 5 + 42 449.9457268 1 158 24.4678730 5 + 43 449.9793648 1 159 26.2856143 5 + 44 482.7416341 1 160 26.3394488 5 + 45 482.7737679 1 161 43.2653825 5 + 46 566.0521358 1 162 76.7672701 5 + 47 1220.6964120 1 163 76.8110527 5 + 48 1220.7114493 1 164 108.5980651 5 + 49 1267.7618677 1 165 229.0441324 5 + 50 4065.0688565 1 166 229.0700160 5 + 51 -1.0367953 2 167 262.9207775 5 + 52 -0.2855980 2 168 384.3024585 5 + 53 0.2960902 2 169 384.3122731 5 + 54 0.9879143 2 170 384.3417197 5 + 55 1.0131276 2 171 630.4641899 5 + 56 1.9323252 2 172 686.9654927 5 + 57 3.9192515 2 173 686.9773303 5 + 58 3.9795960 2 174 1544.8662667 5 + 59 6.1407714 2 175 0.0387128 6 + 60 7.9107059 2 176 1.3766084 6 + 61 7.9336715 2 177 3.4976271 6 + 62 7.9800037 2 178 3.5223062 6 + 63 10.5573965 2 179 4.6183821 6 + 64 10.6517054 2 180 11.0348487 6 + 65 16.6927087 2 181 11.0858024 6 + 66 24.3908836 2 182 12.4059370 6 + 67 24.4319069 2 183 18.5759375 6 + 68 24.5142168 2 184 18.5997080 6 + 69 26.2990609 2 185 18.6474529 6 + 70 26.4069337 2 186 29.4558532 6 + 71 43.3572470 2 187 29.5214088 6 + 72 76.7782149 2 188 31.3403919 6 + 73 76.8657949 2 189 78.8104469 6 + 74 108.6679596 2 190 121.3391183 6 + 75 229.0506038 2 191 121.3875353 6 + 76 229.1023622 2 192 195.8276510 6 + 77 262.9663618 2 193 449.9373179 6 + 78 384.3049121 2 194 449.9597422 6 + 79 384.3245419 2 195 482.7496690 6 + 80 384.3638075 2 196 1220.7001725 6 + 81 630.4899245 2 197 0.0387128 7 + 82 686.9684519 2 198 1.3766084 7 + 83 686.9921303 2 199 3.4976271 7 + 84 1544.8782639 2 200 3.5223062 7 + 85 -1.0367953 3 201 4.6183821 7 + 86 -0.2855980 3 202 11.0348487 7 + 87 0.2960902 3 203 11.0858024 7 + 88 0.9879143 3 204 12.4059370 7 + 89 1.0131276 3 205 18.5759375 7 + 90 1.9323252 3 206 18.5997080 7 + 91 3.9192515 3 207 18.6474529 7 + 92 3.9795960 3 208 29.4558532 7 + 93 6.1407714 3 209 29.5214088 7 + 94 7.9107059 3 210 31.3403919 7 + 95 7.9336715 3 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10.4986918864288 10.5444359763469 16.5981462927188 + 24.3570089555373 24.3880910298677 24.4504079000564 + 26.2452339324000 26.3096494008143 43.2999603687432 + 76.7474480450004 76.8103873382510 108.639925501963 + 229.039640679139 229.082807452886 262.954590264139 + 384.297570598671 384.315017746194 384.349916482484 + 630.485581405803 686.965545956473 686.986984580862 + 1544.87688232624 -0.321678846952097 0.222527073569466 + 0.977590501984743 0.994248656318426 1.81423516967770 + 3.87998920438736 3.90730141021871 6.01869306670202 + 7.89399408987331 7.91218118004126 7.94876717337665 + 10.4986918864288 10.5444359763470 16.5981462927163 + 24.3570089555372 24.3880910298677 24.4504079000563 + 26.2452339324000 26.3096494008142 43.2999603687421 + 76.7474480450010 76.8103873382507 108.639925501950 + 229.039640679138 229.082807452887 262.954590264134 + 384.297570598671 384.315017746196 384.349916482487 + 630.485581405810 686.965545956475 686.986984580861 + 1544.87688232622 1.334654384009681E-002 1.28965986830751 + 3.49010441839908 3.51771039537001 4.51941876558236 + 11.0096698379293 11.0603023846969 12.3463112074641 + 18.5620056922096 18.5913004050489 18.6403334827698 + 29.4288521057358 29.4971652256623 31.3286706957487 + 78.8270115738687 121.330884413382 121.387999423142 + 195.850238043534 449.939289252992 449.969174684231 + 482.766729720002 1220.70933199143 -1.22376556021293 + -0.308213842186692 0.251161512929526 0.975536163580289 + 0.983793673096184 1.84863579554371 3.87657835541444 + 3.89022454932892 6.02266005832699 7.89172564173310 + 7.90080601175076 7.92815268887258 10.4929712317390 + 10.5158491053629 16.5623652512914 24.3531272116253 + 24.3686588567370 24.4153293431952 26.2371878662165 + 26.2693798164686 43.2439556091564 76.7395804982540 + 76.7710504834773 108.586734057675 229.034243457587 + 229.055830498410 262.915766992094 384.295389809300 + 384.304113105545 384.330285214572 630.462278436104 + 686.962866610869 686.973584635507 1544.86564577642 + 1.347717726506394E-002 1.30302233760696 3.48322429745611 + 3.50159441413106 4.52362300018132 10.9969947339486 + 11.0307817225302 12.3240192290101 18.5546965606476 + 18.5742004878827 18.6133328721246 29.4117869859510 + 29.4573054547030 31.2858877819473 78.7818716461562 + 121.316611776999 121.354677575923 195.815437935453 + 449.931818294134 449.951741205519 482.745221474625 + 1220.69882535360 1.347717726505904E-002 1.30302233760699 + 3.48322429745611 3.50159441413106 4.52362300018145 + 10.9969947339486 11.0307817225302 12.3240192290102 + 18.5546965606477 18.5742004878827 18.6133328721246 + 29.4117869859506 29.4573054547031 31.2858877819475 + 78.7818716461567 121.316611777000 121.354677575923 + 195.815437935453 449.931818294133 449.951741205521 + 482.745221474624 1220.69882535360 0.983793673096158 + 3.89022454932889 7.90080601175077 7.92815268887261 + 10.5158491053629 24.3686588567371 24.4153293431951 + 26.2693798164686 76.7710504834769 229.055830498411 + 384.304113105544 384.330285214568 686.973584635503 + -22.2100238222050 -2.29609983636377 -0.420479379974595 + -4.485392205850178E-002 3.290236375063769E-002 5.786536414469315E-002 + 1.14705645738072 1.36262937452116 1.41866090736053 + 3.49456204108528 3.50684718213625 3.54417058379459 + 4.59730485387274 4.68256069685611 4.92597004512589 + 11.0284982250684 11.0539233582225 11.1306499722097 + 12.3802209258391 12.4845038922875 15.8190391639008 + 18.5729709212270 18.5848435540794 18.6205627327150 + 18.6804378761432 29.4476743132315 29.4804101405423 + 29.5789646786630 31.3145243562161 31.4186940621130 + 44.1752543501650 78.7895049658159 78.8734128839087 + 110.367470148933 121.333068424832 121.357270812955 + 121.429927086589 195.813609269415 195.869779655275 + 254.547147118154 449.934514979681 449.945726841306 + 449.979364765961 482.741634050294 482.773767895637 + 566.052135756453 1220.69641198590 1220.71144933272 + 1267.76186765827 4065.06885647257 -1.03679531308184 + -0.285597999662352 0.296090204986567 0.987914271093596 + 1.01312759789474 1.93232520544832 3.91925152902110 + 3.97959598736097 6.14077137519916 7.91070591248816 + 7.93367146714504 7.98000373751626 10.5573964729770 + 10.6517054384385 16.6927086873474 24.3908836277023 + 24.4319069066029 24.5142167516658 26.2990608529793 + 26.4069337066080 43.3572470460741 76.7782148962715 + 76.8657948503864 108.667959648973 229.050603843949 + 229.102362180280 262.966361773320 384.304912095144 + 384.324541939680 384.363807514984 630.489924527931 + 686.968451852502 686.992130257094 1544.87826390230 + -1.03679531308185 -0.285597999662378 0.296090204986565 + 0.987914271093612 1.01312759789475 1.93232520544784 + 3.91925152902111 3.97959598736099 6.14077137519874 + 7.91070591248821 7.93367146714504 7.98000373751634 + 10.5573964729770 10.6517054384386 16.6927086873354 + 24.3908836277023 24.4319069066030 24.5142167516658 + 26.2990608529792 26.4069337066078 43.3572470460554 + 76.7782148962720 76.8657948503864 108.667959648951 + 229.050603843949 229.102362180282 262.966361773312 + 384.304912095146 384.324541939684 384.363807514985 + 630.489924527938 686.968451852503 686.992130257091 + 1544.87826390228 5.786536414469273E-002 1.41866090736050 + 3.50684718213622 3.54417058379459 4.68256069685617 + 11.0539233582224 11.1306499722097 12.4845038922875 + 18.5848435540793 18.6205627327149 18.6804378761430 + 29.4804101405420 29.5789646786628 31.4186940621131 + 78.8734128839092 121.357270812955 121.429927086590 + 195.869779655275 449.945726841308 449.979364765961 + 482.773767895643 1220.71144933271 -1.12972374335118 + -0.300931979431572 0.266303414175636 0.984795620156921 + 0.997304534356000 1.87599733800353 3.91175270133302 + 3.94179026833994 6.05708462821022 7.90784435762849 + 7.91930269602331 7.95387486488766 10.5456613283749 + 10.5926646145760 16.5939539075309 24.3857615683996 + 24.4062575165596 24.4678729723191 26.2856142632038 + 26.3394488230187 43.2653825157186 76.7672701064355 + 76.8110527295835 108.598065118548 229.044132351949 + 229.070016031975 262.920777531275 384.302458502485 + 384.312273056995 384.341719662934 630.464189897944 + 686.965492651903 686.977330252837 1544.86626674807 + 3.871275097573808E-002 1.37660842932517 3.49762707119454 + 3.52230621372809 4.61838209513182 11.0348486558644 + 11.0858023622101 12.4059370167746 18.5759375075072 + 18.5997080081814 18.6474529471116 29.4558531985917 + 29.5214088443675 31.3403918721880 78.8104468667240 + 121.339118256715 121.387535292701 195.827651020470 + 449.937317908581 449.959742216354 482.749669029698 + 1220.70017248189 3.871275097570258E-002 1.37660842932515 + 3.49762707119459 3.52230621372808 4.61838209513180 + 11.0348486558645 11.0858023622101 12.4059370167745 + 18.5759375075072 18.5997080081814 18.6474529471115 + 29.4558531985914 29.5214088443676 31.3403918721881 + 78.8104468667245 121.339118256715 121.387535292701 + 195.827651020470 449.937317908582 449.959742216357 + 482.749669029697 1220.70017248189 0.997304534355997 + 3.94179026833993 7.91930269602331 7.95387486488771 + 10.5926646145760 24.4062575165597 24.4678729723193 + 26.3394488230189 76.8110527295831 229.070016031976 + 384.312273056994 384.341719662930 686.977330252834 + @CHECKOUT-I, Total execution time (CPU/WALL): 22.69/ 191.26 seconds. +--executable xvtran finished with status 0 in 191.32 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 42136039 + PPPH 2991426 + PPHH 55125 + PHPH 35162 + PHHH 1464 + HHHH 22 + + TOTAL 45219238 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 43641400 + PPPH 1551096 + PPHH 15015 + PHPH 11433 + PHHH 288 + HHHH 6 + + TOTAL 45219238 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 85737730 + PPPH1H 3045414 + PPPH2H 1523828 + PPHH 56332 + PHPH1P 11229 + PHPH2P 35849 + PHHH1P 486 + PHHH2P 796 + HHHH 15 + + TOTAL 90411679 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.100234241937 a.u. + E2(AA) = -0.019736853944 a.u. + E2(BB) = -0.001205859601 a.u. + E2(AB) = -0.125374756050 a.u. + E2(SINGLE) = -0.004802968042 a.u. + E2(TOT) = -0.146317469595 a.u. + Total MP2 energy = -73.251354679574 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 120 10]-0.01091 [ 4 2 198 141] 0.01015 [ 3 2 176 141] 0.01015 +[ 4 2 197 141]-0.00813 [ 3 2 175 141]-0.00813 [ 4 3 120 7] 0.00798 +[ 4 3 119 10] 0.00798 [ 4 3 87 54]-0.00731 [ 4 3 90 57]-0.00730 +[ 4 3 119 7]-0.00700 [ 4 3 87 57] 0.00676 [ 4 3 90 54] 0.00676 +[ 4 3 120 15] 0.00672 [ 4 3 123 10] 0.00672 [ 4 3 123 15]-0.00620 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19963 symmetry allowed elements): 0.0452290381. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 149 141]-0.00149 [ 2 1 155 141] 0.00147 [ 2 1 59 51]-0.00147 +[ 2 1 93 85]-0.00147 [ 2 1 99 85] 0.00144 [ 2 1 65 51] 0.00144 +[ 2 1 146 141] 0.00088 [ 2 1 90 85] 0.00087 [ 2 1 56 51] 0.00087 +[ 2 1 99 90] 0.00077 [ 2 1 65 56] 0.00077 [ 2 1 155 146] 0.00076 +[ 2 1 161 141]-0.00068 [ 2 1 65 53]-0.00067 [ 2 1 99 87]-0.00067 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 3582 symmetry allowed elements): 0.0052969423. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 141 141]-0.06572 [ 4 2 198 141] 0.01983 [ 3 2 176 141] 0.01983 +[ 3 2 10 51] 0.01943 [ 3 2 120 85] 0.01943 [ 4 2 120 51] 0.01943 +[ 4 2 10 85]-0.01943 [ 4 2 197 141]-0.01535 [ 3 2 175 141]-0.01535 +[ 3 2 7 51]-0.01530 [ 4 2 119 51]-0.01530 [ 3 2 119 85]-0.01530 +[ 4 2 7 85] 0.01530 [ 3 2 179 141]-0.01169 [ 4 2 201 141]-0.01169 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 56332 symmetry allowed elements): 0.1196679735. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 34.44/ 69.32 seconds. +--executable xintprc finished with status 0 in 69.58 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.151176310576 a.u. + transposing abij + The total correlation energy is -0.165205038994 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27899507E-01. + Largest element of DIIS residual : -0.27899507E-01. + transposing abij + The total correlation energy is -0.169576006555 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14580488E-01. + Largest element of DIIS residual : -0.52524742E-02. + transposing abij + The total correlation energy is -0.172473970883 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.27756810E-02. + Largest element of DIIS residual : -0.37934662E-03. + transposing abij + The total correlation energy is -0.172877172897 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.36630658E-03. + Largest element of DIIS residual : -0.75147891E-04. + transposing abij + The total correlation energy is -0.172926833782 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.22481328E-04. + Largest element of DIIS residual : 0.11991941E-04. + transposing abij + The total correlation energy is -0.172928024795 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.48736622E-05. + Largest element of DIIS residual : 0.33890023E-05. + transposing abij + The total correlation energy is -0.172929224041 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.15969131E-05. + Largest element of DIIS residual : -0.85336544E-06. + transposing abij + The total correlation energy is -0.172929729466 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.42224840E-06. + Largest element of DIIS residual : 0.26590463E-06. + transposing abij + The total correlation energy is -0.172929817869 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18823848E-06. + Largest element of DIIS residual : 0.11908127E-06. + transposing abij + The total correlation energy is -0.172929841818 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.91095919E-07. + Largest element of DIIS residual : -0.48606196E-07. + transposing abij + The total correlation energy is -0.172929861975 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.19059081E-07. + Largest element of DIIS residual : -0.10224511E-07. + transposing abij + The total correlation energy is -0.172929868267 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.30877098E-07. + Largest element of DIIS residual : -0.61774900E-08. + transposing abij + The total correlation energy is -0.172929876238 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.12486481E-07. + Largest element of DIIS residual : 0.14495993E-08. + transposing abij + The total correlation energy is -0.172929875416 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.84482851E-08. + Largest element of DIIS residual : 0.16696232E-08. + transposing abij + The total correlation energy is -0.172929875871 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.94163633E-08. + Largest element of DIIS residual : -0.76128773E-09. + transposing abij + The total correlation energy is -0.172929875281 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.23323125E-07. + Largest element of DIIS residual : 0.55199609E-09. + transposing abij + The total correlation energy is -0.172929876122 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.95073347E-08. + Largest element of DIIS residual : 0.15115974E-09. + transposing abij + The total correlation energy is -0.172929876584 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.27455341E-09. + Largest element of DIIS residual : 0.68499263E-10. + transposing abij + The total correlation energy is -0.172929876716 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.12345896E-08. + Largest element of DIIS residual : 0.19053114E-10. + transposing abij + The total correlation energy is -0.172929876647 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.38117473E-09. + Largest element of DIIS residual : -0.91572696E-11. + transposing abij + The total correlation energy is -0.172929876670 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.18065990E-10. + Largest element of DIIS residual : -0.35114281E-11. + Amplitude equations converged in 21iterations. + The total correlation energy is -0.172929876670 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 5 ] 0.01338 [ 2 6 ]-0.01260 [ 2 9 ] 0.01215 +[ 2 11 ]-0.00958 [ 2 8 ] 0.00641 [ 2 16 ]-0.00629 +[ 2 17 ]-0.00323 [ 4 90 ] 0.00163 [ 3 57 ] 0.00163 +[ 4 87 ]-0.00154 [ 3 54 ]-0.00154 [ 2 21 ]-0.00149 +[ 1 17 ]-0.00108 [ 1 9 ] 0.00105 [ 4 86 ] 0.00090 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 162 symmetry allowed elements): 0.0262236104. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 120 10]-0.01152 [ 3 2 176 141] 0.00999 [ 4 2 198 141] 0.00999 +[ 4 3 87 54]-0.00888 [ 4 3 90 57]-0.00860 [ 4 2 197 141]-0.00857 +[ 3 2 175 141]-0.00857 [ 4 3 120 7] 0.00839 [ 4 3 119 10] 0.00839 +[ 4 3 90 54] 0.00816 [ 4 3 87 57] 0.00816 [ 4 3 119 7]-0.00723 +[ 4 3 120 15] 0.00705 [ 4 3 123 10] 0.00705 [ 4 3 86 54] 0.00686 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19963 symmetry allowed elements): 0.0492450601. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.02007 [ 2 5 ]-0.01600 [ 2 13 ] 0.01093 +[ 2 4 ] 0.00945 [ 2 3 ]-0.00923 [ 2 7 ]-0.00688 +[ 2 19 ] 0.00257 [ 2 15 ] 0.00117 [ 1 13 ] 0.00074 +[ 1 15 ] 0.00069 [ 1 19 ] 0.00065 [ 1 7 ]-0.00064 +[ 1 8 ] 0.00052 [ 2 21 ] 0.00046 [ 1 21 ]-0.00045 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 96 symmetry allowed elements): 0.0317985010. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 59 51]-0.00141 [ 2 1 93 85]-0.00141 [ 2 1 99 85] 0.00140 +[ 2 1 65 51] 0.00140 [ 2 1 155 141] 0.00133 [ 2 1 149 141]-0.00127 +[ 2 1 90 85] 0.00082 [ 2 1 56 51] 0.00082 [ 2 1 155 146] 0.00077 +[ 2 1 99 90] 0.00077 [ 2 1 65 56] 0.00077 [ 2 1 146 141] 0.00068 +[ 2 1 65 53]-0.00066 [ 2 1 99 87]-0.00066 [ 2 1 105 85]-0.00065 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 3582 symmetry allowed elements): 0.0050624508. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 141 141]-0.12468 [ 3 2 176 141] 0.02529 [ 4 2 198 141] 0.02529 +[ 3 2 10 51] 0.02450 [ 3 2 120 85] 0.02450 [ 4 2 120 51] 0.02450 +[ 4 2 10 85]-0.02450 [ 4 2 197 141]-0.02127 [ 3 2 175 141]-0.02127 +[ 3 2 7 51]-0.02102 [ 4 2 119 51]-0.02102 [ 3 2 119 85]-0.02102 +[ 4 2 7 85] 0.02102 [ 2 2 141 142]-0.01898 [ 2 2 141 143]-0.01733 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 56332 symmetry allowed elements): 0.1770008022. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.151176310576 -73.251410552513 DIIS + 1 -0.165205038994 -73.265439280931 DIIS + 2 -0.169576006555 -73.269810248492 DIIS + 3 -0.172473970883 -73.272708212820 DIIS + 4 -0.172877172897 -73.273111414834 DIIS + 5 -0.172926833782 -73.273161075720 DIIS + 6 -0.172928024795 -73.273162266732 DIIS + 7 -0.172929224041 -73.273163465978 DIIS + 8 -0.172929729466 -73.273163971403 DIIS + 9 -0.172929817869 -73.273164059806 DIIS + 10 -0.172929841818 -73.273164083755 DIIS + 11 -0.172929861975 -73.273164103912 DIIS + 12 -0.172929868267 -73.273164110204 DIIS + 13 -0.172929876238 -73.273164118175 DIIS + 14 -0.172929875416 -73.273164117354 DIIS + 15 -0.172929875871 -73.273164117808 DIIS + 16 -0.172929875281 -73.273164117218 DIIS + 17 -0.172929876122 -73.273164118059 DIIS + 18 -0.172929876584 -73.273164118521 DIIS + 19 -0.172929876716 -73.273164118653 DIIS + 20 -0.172929876647 -73.273164118584 DIIS + 21 -0.172929876670 -73.273164118608 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -73.10023424193719 a.u. + The correlation energy is -0.17292987667035 a.u. + The total energy is -73.27316411860754 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 3414.84/ 3458.29 seconds. +--executable xvcc finished with status 0 in 3458.40 seconds (walltime). + The final electronic energy is -73.273164118607539 a.u. + This computation required 3918.64 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 12:23:22 EDT 2024 + diff --git a/O++/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDpT.txt b/O++/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDpT.txt new file mode 100644 index 0000000..4243f55 --- /dev/null +++ b/O++/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDpT.txt @@ -0,0 +1,3289 @@ +Starting run at: Tue Mar 26 11:18:03 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra37 + Tue Mar 26 11:18:04 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV6Z-MOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 231 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 1.41 seconds. +--executable xjoda finished with status 0 in 1.52 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 22 13 + 570800.000000000 6.000000000000000E-006 -1.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.300000000000000E-005 -1.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.270000000000000E-004 -5.100000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.560000000000000E-004 -2.170000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473000000000000E-003 -7.920000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119800000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 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NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.14 SECONDS. + @TWOEL-I, 931614 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 8207064 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 4694161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 19773624 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33606463. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 116.18/ 117.21 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 116.35/ 117.67 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 117.75 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.14 seconds. +--executable xvmol2ja finished with status 0 in 0.19 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 231 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 50 + 2 34 + 3 34 + 4 22 + 5 34 + 6 22 + 7 22 + 8 13 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 3566671 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 27 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 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0 0 0 + 353 -73.100234241937713 0.1245770975D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 354 -73.100234241937812 0.1910538305D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 355 -73.100234241937017 0.1571165198D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 356 -73.100234241937102 0.1055308618D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 357 -73.100234241936903 0.1570120852D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 358 -73.100234241937017 0.2556728829D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.100234241937187 0.5797599640D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3128268188 -607.1628853031 Ag Ag (1) + 2 2 -2.6628790270 -72.4606221507 Ag Ag (1) + 3 51 -2.0438891050 -55.6170500633 u B2u (2) + 4 85 -2.0438891050 -55.6170500633 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 141 -1.2237655602 -33.3003538507 Au B1u (5) + 6 3 -0.4341848865 -11.8147714136 Ag Ag (1) + 7 52 -0.3216788470 -8.7533264361 u B2u (2) + 8 86 -0.3216788470 -8.7533264361 u B3u (3) + 9 142 -0.3082138422 -8.3869250289 Au B1u (5) + 10 4 -0.0623194961 -1.6957997027 Ag Ag (1) + 11 5 0.0133465438 0.3631779215 g Ag (1) + 12 119 0.0133465438 0.3631779215 g B1g (4) + 13 197 0.0134771773 0.3667326377 g B2g (7) + 14 175 0.0134771773 0.3667326377 g B3g (6) + 15 6 0.0145524470 0.3959922136 Ag Ag (1) + 16 53 0.2225270736 6.0552695158 u B2u (2) + 17 87 0.2225270736 6.0552695158 u B3u (3) + 18 143 0.2511615129 6.8344522236 Au B1u (5) + 19 144 0.9755361636 26.5456885677 Au B1u (5) + 20 54 0.9775905020 26.6015899577 u B2u (2) + 21 88 0.9775905020 26.6015899577 u B3u (3) + 22 219 0.9837936731 26.7703868251 u Au (8) + 23 145 0.9837936731 26.7703868251 u B1u (5) + 24 55 0.9942486563 27.0548813820 u B2u (2) + 25 89 0.9942486563 27.0548813820 u B3u (3) + 26 7 1.0967860728 29.8450663339 Ag Ag (1) + 27 8 1.2896598683 35.0934291321 g Ag (1) + 28 120 1.2896598683 35.0934291321 g B1g (4) + 29 176 1.3030223376 35.4570404074 g B3g (6) + 30 198 1.3030223376 35.4570404074 g B2g (7) + 31 9 1.3086912969 35.6113006334 Ag Ag (1) + 32 56 1.8142351697 49.3678487799 u B2u (2) + 33 90 1.8142351697 49.3678487799 u B3u (3) + 34 146 1.8486357955 50.3039373995 Au B1u (5) + 35 10 3.4809337560 94.7210230257 Ag Ag (1) + 36 177 3.4832242975 94.7833518263 g B3g (6) + 37 199 3.4832242975 94.7833518263 g B2g (7) + 38 121 3.4901044184 94.9705694351 g B1g (4) + 39 11 3.4901044184 94.9705694351 g Ag (1) + 40 178 3.5015944141 95.2832281142 g B3g (6) + 41 200 3.5015944141 95.2832281142 g B2g (7) + 42 12 3.5177103954 95.7217662586 g Ag (1) + 43 122 3.5177103954 95.7217662586 g B1g (4) + 44 147 3.8765783554 105.4870599093 Au B1u (5) + 45 57 3.8799892044 105.5798738284 u B2u (2) + 46 91 3.8799892044 105.5798738284 u B3u (3) + 47 220 3.8902245493 105.8583917239 u Au (8) + 48 148 3.8902245493 105.8583917239 u B1u (5) + 49 58 3.9073014102 106.3230767328 u B2u (2) + 50 92 3.9073014102 106.3230767328 u B3u (3) + 51 13 4.5194187656 122.9796367754 g Ag (1) + 52 123 4.5194187656 122.9796367754 g B1g (4) + 53 179 4.5236230002 123.0940398150 g B3g (6) + 54 201 4.5236230002 123.0940398150 g B2g (7) + 55 14 4.5244896531 123.1176226391 Ag Ag (1) + 56 15 4.8504947142 131.9886713466 Ag Ag (1) + 57 93 6.0186930667 163.7769646050 u B3u (3) + 58 59 6.0186930667 163.7769646050 u B2u (2) + 59 149 6.0226600583 163.8849119350 Au B1u (5) + 60 150 7.8917256417 214.7447721248 Au B1u (5) + 61 60 7.8939940899 214.8064997369 u B2u (2) + 62 94 7.8939940899 214.8064997369 u B3u (3) + 63 151 7.9008060118 214.9918615548 u B1u (5) + 64 221 7.9008060118 214.9918615548 u Au (8) + 65 61 7.9121811800 215.3013956204 u B2u (2) + 66 95 7.9121811800 215.3013956204 u B3u (3) + 67 152 7.9281526889 215.7360024707 B1u (5) + 68 222 7.9281526889 215.7360024707 Au (8) + 69 96 7.9487671734 216.2969511121 u B3u (3) + 70 62 7.9487671734 216.2969511121 u B2u (2) + 71 153 10.4929712317 285.5282631920 Au B1u (5) + 72 97 10.4986918864 285.6839301201 u B3u (3) + 73 63 10.4986918864 285.6839301201 u B2u (2) + 74 223 10.5158491054 286.1508017826 u Au (8) + 75 154 10.5158491054 286.1508017826 u B1u (5) + 76 64 10.5444359763 286.9286900891 u B2u (2) + 77 98 10.5444359763 286.9286900891 u B3u (3) + 78 16 10.9927686292 299.1284417980 Ag Ag (1) + 79 180 10.9969947339 299.2434399533 g B3g (6) + 80 202 10.9969947339 299.2434399533 g B2g (7) + 81 124 11.0096698379 299.5883470673 g B1g (4) + 82 17 11.0096698379 299.5883470673 g Ag (1) + 83 203 11.0307817225 300.1628306535 g B2g (7) + 84 181 11.0307817225 300.1628306535 g B3g (6) + 85 18 11.0603023847 300.9661287099 g Ag (1) + 86 125 11.0603023847 300.9661287099 g B1g (4) + 87 19 12.3167093305 335.1546998180 Ag Ag (1) + 88 182 12.3240192290 335.3536122696 g B3g (6) + 89 204 12.3240192290 335.3536122696 g B2g (7) + 90 126 12.3463112075 335.9602078420 g B1g (4) + 91 20 12.3463112075 335.9602078420 g Ag (1) + 92 21 15.7504766178 428.5922579808 Ag Ag (1) + 93 155 16.5623652513 450.6848708637 Au B1u (5) + 94 99 16.5981462927 451.6585225004 u B3u (3) + 95 65 16.5981462927 451.6585225005 u B2u (2) + 96 22 18.5522614718 504.8326998463 Ag Ag (1) + 97 183 18.5546965606 504.8989619824 g B3g (6) + 98 205 18.5546965606 504.8989619824 g B2g (7) + 99 127 18.5620056922 505.0978535637 g B1g (4) + 100 23 18.5620056922 505.0978535637 g Ag (1) + 101 206 18.5742004879 505.4296908242 g B2g (7) + 102 184 18.5742004879 505.4296908242 g B3g (6) + 103 128 18.5913004050 505.8950032264 g B1g (4) + 104 24 18.5913004050 505.8950032264 g Ag (1) + 105 185 18.6133328721 506.4945371352 XXXX XXXX (6) + 106 207 18.6133328721 506.4945371352 XXXX XXXX (7) + 107 129 18.6403334828 507.2292611035 XXXX XXXX (4) + 108 25 18.6403334828 507.2292611035 XXXX XXXX (1) + 109 156 24.3531272116 662.6822815445 Au B1u (5) + 110 100 24.3570089555 662.7879091664 u B3u (3) + 111 66 24.3570089555 662.7879091664 u B2u (2) + 112 157 24.3686588567 663.1049190945 u B1u (5) + 113 224 24.3686588567 663.1049190945 u Au (8) + 114 67 24.3880910299 663.6336954078 u B2u (2) + 115 101 24.3880910299 663.6336954078 u B3u (3) + 116 225 24.4153293432 664.3748875950 Au (8) + 117 158 24.4153293432 664.3748875950 B1u (5) + 118 102 24.4504079001 665.3294236548 u B3u (3) + 119 68 24.4504079001 665.3294236548 u B2u (2) + 120 159 26.2371878662 713.9501783654 Au B1u (5) + 121 103 26.2452339324 714.1691229572 u B3u (3) + 122 69 26.2452339324 714.1691229572 u B2u (2) + 123 226 26.2693798165 714.8261658661 u Au (8) + 124 160 26.2693798165 714.8261658661 u B1u (5) + 125 104 26.3096494008 715.9219569651 u B3u (3) + 126 70 26.3096494008 715.9219569651 u B2u (2) + 127 26 29.4060997349 800.1806541860 Ag Ag (1) + 128 208 29.4117869860 800.3354121538 g B2g (7) + 129 186 29.4117869860 800.3354121538 g B3g (6) + 130 130 29.4288521057 800.7997776711 g B1g (4) + 131 27 29.4288521057 800.7997776711 g Ag (1) + 132 187 29.4573054547 801.5740326588 g B3g (6) + 133 209 29.4573054547 801.5740326588 g B2g (7) + 134 131 29.4971652257 802.6586721686 g B1g (4) + 135 28 29.4971652257 802.6586721687 g Ag (1) + 136 29 31.2717113448 850.9465269777 Ag Ag (1) + 137 188 31.2858877819 851.3322874439 g B3g (6) + 138 210 31.2858877819 851.3322874440 g B2g (7) + 139 30 31.3286706957 852.4964697144 g Ag (1) + 140 132 31.3286706957 852.4964697144 g B1g (4) + 141 161 43.2439556092 1176.7278558133 Au B1u (5) + 142 105 43.2999603687 1178.2518227986 u B3u (3) + 143 71 43.2999603687 1178.2518227987 u B2u (2) + 144 31 44.1330827876 1200.9222363563 Ag Ag (1) + 145 162 76.7395804983 2088.1901468932 Au B1u (5) + 146 72 76.7474480450 2088.4042337241 u B2u (2) + 147 106 76.7474480450 2088.4042337241 u B3u (3) + 148 227 76.7710504835 2089.0464887266 u Au (8) + 149 163 76.7710504835 2089.0464887267 u B1u (5) + 150 107 76.8103873383 2090.1168989636 u B3u (3) + 151 73 76.8103873383 2090.1168989637 u B2u (2) + 152 32 78.7668488256 2143.3549226029 Ag Ag (1) + 153 189 78.7818716462 2143.7637143331 g B3g (6) + 154 211 78.7818716462 2143.7637143332 g B2g (7) + 155 33 78.8270115739 2144.9920342128 g Ag (1) + 156 133 78.8270115739 2144.9920342128 g B1g (4) + 157 164 108.5867340577 2954.7952525972 Au B1u (5) + 158 108 108.6399255020 2956.2426653810 u B3u (3) + 159 74 108.6399255020 2956.2426653814 u B2u (2) + 160 34 110.3461777583 3002.6721497069 Ag Ag (1) + 161 35 121.3118547749 3301.0633912450 Ag Ag (1) + 162 190 121.3166117770 3301.1928358529 g B3g (6) + 163 212 121.3166117770 3301.1928358529 g B2g (7) + 164 134 121.3308844134 3301.5812140336 g B1g (4) + 165 36 121.3308844134 3301.5812140336 g Ag (1) + 166 213 121.3546775759 3302.2286589018 g B2g (7) + 167 191 121.3546775759 3302.2286589018 g B3g (6) + 168 37 121.3879994231 3303.1353924621 g Ag (1) + 169 135 121.3879994231 3303.1353924621 g B1g (4) + 170 38 195.8038381221 5328.0933103319 Ag Ag (1) + 171 192 195.8154379355 5328.4089573005 g B3g (6) + 172 214 195.8154379355 5328.4089573005 g B2g (7) + 173 136 195.8502380435 5329.3559163839 g B1g (4) + 174 39 195.8502380435 5329.3559163839 g Ag (1) + 175 165 229.0342434576 6232.3386104533 Au B1u (5) + 176 109 229.0396406791 6232.4854763183 u B3u (3) + 177 75 229.0396406791 6232.4854763183 u B2u (2) + 178 166 229.0558304984 6232.9260236976 u B1u (5) + 179 228 229.0558304984 6232.9260236977 u Au (8) + 180 76 229.0828074529 6233.6601039489 u B2u (2) + 181 110 229.0828074529 6233.6601039489 u B3u (3) + 182 40 254.5374507496 6926.3161620067 Ag Ag (1) + 183 167 262.9157669921 7154.3017375269 Au B1u (5) + 184 111 262.9545902641 7155.3581724672 u B3u (3) + 185 77 262.9545902641 7155.3581724674 u B2u (2) + 186 168 384.2953898093 10457.2091909533 Au B1u (5) + 187 78 384.2975705987 10457.2685332490 u B2u (2) + 188 112 384.2975705987 10457.2685332490 u B3u (3) + 189 229 384.3041131055 10457.4465639119 u Au (8) + 190 169 384.3041131055 10457.4465639119 u B1u (5) + 191 79 384.3150177462 10457.7432942695 u B2u (2) + 192 113 384.3150177462 10457.7432942695 u B3u (3) + 193 230 384.3302852146 10458.1587432050 Au (8) + 194 170 384.3302852146 10458.1587432051 B1u (5) + 195 80 384.3499164825 10458.6929371628 u B2u (2) + 196 114 384.3499164825 10458.6929371629 u B3u (3) + 197 41 449.9293280099 12243.1994473826 Ag Ag (1) + 198 215 449.9318182941 12243.2672114608 g B2g (7) + 199 193 449.9318182941 12243.2672114608 g B3g (6) + 200 42 449.9392892530 12243.4705065867 g Ag (1) + 201 137 449.9392892530 12243.4705065867 g B1g (4) + 202 194 449.9517412055 12243.8093414409 g B3g (6) + 203 216 449.9517412055 12243.8093414410 g B2g (7) + 204 138 449.9691746842 12244.2837305142 g B1g (4) + 205 43 449.9691746842 12244.2837305142 g Ag (1) + 206 44 482.7380502950 13135.9701683459 Ag Ag (1) + 207 217 482.7452214746 13136.1653060639 g B2g (7) + 208 195 482.7452214746 13136.1653060639 g B3g (6) + 209 45 482.7667297200 13136.7505751750 g Ag (1) + 210 139 482.7667297200 13136.7505751751 g B1g (4) + 211 46 566.0480989585 15402.9518436011 Ag Ag (1) + 212 171 630.4622784361 17155.7507777624 Au B1u (5) + 213 81 630.4855814058 17156.3848838052 u B2u (2) + 214 115 630.4855814058 17156.3848838054 u B3u (3) + 215 172 686.9628666109 18693.2099449114 Au B1u (5) + 216 82 686.9655459565 18693.2828536119 u B2u (2) + 217 116 686.9655459565 18693.2828536120 u B3u (3) + 218 231 686.9735846355 18693.5015971890 u Au (8) + 219 173 686.9735846355 18693.5015971891 u B1u (5) + 220 117 686.9869845809 18693.8662282397 u B3u (3) + 221 83 686.9869845809 18693.8662282397 u B2u (2) + 222 47 1220.6953217616 33216.8084150416 Ag Ag (1) + 223 218 1220.6988253536 33216.9037526266 g B2g (7) + 224 196 1220.6988253536 33216.9037526266 g B3g (6) + 225 140 1220.7093319914 33217.1896527768 g B1g (4) + 226 48 1220.7093319914 33217.1896527768 g Ag (1) + 227 49 1267.7603788605 34497.5137285024 Ag Ag (1) + 228 174 1544.8656457764 42037.9313887107 Au B1u (5) + 229 118 1544.8768823262 42038.2371507756 u B3u (3) + 230 84 1544.8768823262 42038.2371507761 u B2u (2) + 231 50 4065.0684482919 110616.1360937129 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2100238222 -604.3654735492 Ag Ag (1) + 2 2 -2.2960998364 -62.4800529720 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 141 -1.1297237434 -30.7413459164 Au B1u (5) + 4 85 -1.0367953131 -28.2126347716 u B3u (3) + 5 51 -1.0367953131 -28.2126347716 u B2u (2) + 6 3 -0.4204793800 -11.4418256203 Ag Ag (1) + 7 142 -0.3009319794 -8.1887754696 Au B1u (5) + 8 86 -0.2855979997 -7.7715166671 u B3u (3) + 9 52 -0.2855979997 -7.7715166671 u B2u (2) + 10 4 -0.0448539221 -1.2205372701 Ag Ag (1) + 11 5 0.0329023638 0.8953188348 Ag Ag (1) + 12 197 0.0387127510 1.0534275093 g B2g (7) + 13 175 0.0387127510 1.0534275093 g B3g (6) + 14 119 0.0578653641 1.5745966093 g B1g (4) + 15 6 0.0578653641 1.5745966093 g Ag (1) + 16 143 0.2663034142 7.2464843039 Au B1u (5) + 17 87 0.2960902050 8.0570240889 u B3u (3) + 18 53 0.2960902050 8.0570240889 u B2u (2) + 19 144 0.9847956202 26.7976511907 Au B1u (5) + 20 54 0.9879142711 26.8825139971 u B2u (2) + 21 88 0.9879142711 26.8825139971 u B3u (3) + 22 219 0.9973045344 27.1380360509 u Au (8) + 23 145 0.9973045344 27.1380360509 u B1u (5) + 24 55 1.0131275979 27.5686034994 u B2u (2) + 25 89 1.0131275979 27.5686034994 u B3u (3) + 26 7 1.1470564574 31.2129930432 Ag Ag (1) + 27 8 1.3626293745 37.0790303422 Ag Ag (1) + 28 198 1.3766084293 37.4594197620 g B2g (7) + 29 176 1.3766084293 37.4594197620 g B3g (6) + 30 120 1.4186609074 38.6037258648 g B1g (4) + 31 9 1.4186609074 38.6037258648 g Ag (1) + 32 146 1.8759973380 51.0484828218 Au B1u (5) + 33 90 1.9323252054 52.5812420189 u B3u (3) + 34 56 1.9323252054 52.5812420189 u B2u (2) + 35 10 3.4945620411 95.0918675151 Ag Ag (1) + 36 177 3.4976270712 95.1752712245 g B3g (6) + 37 199 3.4976270712 95.1752712245 g B2g (7) + 38 121 3.5068471821 95.4261631983 g B1g (4) + 39 11 3.5068471821 95.4261631983 g Ag (1) + 40 200 3.5223062137 95.8468248340 g B2g (7) + 41 178 3.5223062137 95.8468248340 g B3g (6) + 42 12 3.5441705838 96.4417845906 g Ag (1) + 43 122 3.5441705838 96.4417845906 g B1g (4) + 44 147 3.9117527013 106.4442025220 Au B1u (5) + 45 57 3.9192515290 106.6482559972 u B2u (2) + 46 91 3.9192515290 106.6482559972 u B3u (3) + 47 220 3.9417902683 107.2615662742 u Au (8) + 48 148 3.9417902683 107.2615662742 u B1u (5) + 49 58 3.9795959874 108.2903121892 u B2u (2) + 50 92 3.9795959874 108.2903121892 u B3u (3) + 51 13 4.5973048539 125.0990249854 Ag Ag (1) + 52 201 4.6183820951 125.6725658783 g B2g (7) + 53 179 4.6183820951 125.6725658783 g B3g (6) + 54 14 4.6825606969 127.4189544159 g Ag (1) + 55 123 4.6825606969 127.4189544159 g B1g (4) + 56 15 4.9259700451 134.0424595148 Ag Ag (1) + 57 149 6.0570846282 164.8216521045 Au B1u (5) + 58 93 6.1407713752 167.0988842623 u B3u (3) + 59 59 6.1407713752 167.0988842623 u B2u (2) + 60 150 7.9078443576 215.1833846830 Au B1u (5) + 61 60 7.9107059125 215.2612515494 u B2u (2) + 62 94 7.9107059125 215.2612515494 u B3u (3) + 63 221 7.9193026960 215.4951819221 u Au (8) + 64 151 7.9193026960 215.4951819221 u B1u (5) + 65 95 7.9336714671 215.8861760621 u B3u (3) + 66 61 7.9336714671 215.8861760621 u B2u (2) + 67 152 7.9538748649 216.4359384641 B1u (5) + 68 222 7.9538748649 216.4359384641 Au (8) + 69 62 7.9800037375 217.1469412350 u B2u (2) + 70 96 7.9800037375 217.1469412350 u B3u (3) + 71 153 10.5456613284 286.9620336130 Au B1u (5) + 72 63 10.5573964730 287.2813631320 u B2u (2) + 73 97 10.5573964730 287.2813631320 u B3u (3) + 74 223 10.5926646146 288.2410580548 u Au (8) + 75 154 10.5926646146 288.2410580548 u B1u (5) + 76 64 10.6517054384 289.8476405492 u B2u (2) + 77 98 10.6517054384 289.8476405492 u B3u (3) + 78 16 11.0284982251 300.1006935286 Ag Ag (1) + 79 180 11.0348486559 300.2734975357 g B3g (6) + 80 202 11.0348486559 300.2734975357 g B2g (7) + 81 124 11.0539233582 300.7925465748 g B1g (4) + 82 17 11.0539233582 300.7925465748 g Ag (1) + 83 203 11.0858023622 301.6600183747 g B2g (7) + 84 181 11.0858023622 301.6600183747 g B3g (6) + 85 18 11.1306499722 302.8803838850 g Ag (1) + 86 125 11.1306499722 302.8803838850 g B1g (4) + 87 19 12.3802209258 336.8829381897 Ag Ag (1) + 88 204 12.4059370168 337.5827085997 g B2g (7) + 89 182 12.4059370168 337.5827085997 g B3g (6) + 90 20 12.4845038923 339.7206219718 g Ag (1) + 91 126 12.4845038923 339.7206219718 g B1g (4) + 92 21 15.8190391639 430.4579397085 Ag Ag (1) + 93 155 16.5939539075 451.5444418998 Au B1u (5) + 94 99 16.6927086873 454.2316960756 u B3u (3) + 95 65 16.6927086873 454.2316960759 u B2u (2) + 96 22 18.5729709212 505.3962326146 Ag Ag (1) + 97 183 18.5759375075 505.4769575312 g B3g (6) + 98 205 18.5759375075 505.4769575312 g B2g (7) + 99 127 18.5848435541 505.7193033791 g B1g (4) + 100 23 18.5848435541 505.7193033791 g Ag (1) + 101 206 18.5997080082 506.1237857387 g B2g (7) + 102 184 18.5997080082 506.1237857387 g B3g (6) + 103 128 18.6205627327 506.6912716437 g B1g (4) + 104 24 18.6205627327 506.6912716437 g Ag (1) + 105 207 18.6474529471 507.4229915773 XXXX XXXX (7) + 106 185 18.6474529471 507.4229915773 XXXX XXXX (6) + 107 129 18.6804378761 508.3205571276 XXXX XXXX (4) + 108 25 18.6804378761 508.3205571276 XXXX XXXX (1) + 109 156 24.3857615684 663.5703075387 Au B1u (5) + 110 100 24.3908836277 663.7096858582 u B3u (3) + 111 66 24.3908836277 663.7096858582 u B2u (2) + 112 157 24.4062575166 664.1280306422 u B1u (5) + 113 224 24.4062575166 664.1280306422 u Au (8) + 114 67 24.4319069066 664.8259860287 u B2u (2) + 115 101 24.4319069066 664.8259860287 u B3u (3) + 116 158 24.4678729723 665.8046724323 B1u (5) + 117 225 24.4678729723 665.8046724323 Au (8) + 118 102 24.5142167517 667.0657507803 u B3u (3) + 119 68 24.5142167517 667.0657507803 u B2u (2) + 120 159 26.2856142632 715.2679276205 Au B1u (5) + 121 103 26.2990608530 715.6338279303 u B3u (3) + 122 69 26.2990608530 715.6338279304 u B2u (2) + 123 160 26.3394488230 716.7328404678 u B1u (5) + 124 226 26.3394488230 716.7328404678 u Au (8) + 125 104 26.4069337066 718.5691975089 u B3u (3) + 126 70 26.4069337066 718.5691975089 u B2u (2) + 127 26 29.4476743132 801.3119559757 Ag Ag (1) + 128 208 29.4558531986 801.5345147610 g B2g (7) + 129 186 29.4558531986 801.5345147610 g B3g (6) + 130 130 29.4804101405 802.2027431235 g B1g (4) + 131 27 29.4804101405 802.2027431235 g Ag (1) + 132 187 29.5214088444 803.3183745722 g B3g (6) + 133 209 29.5214088444 803.3183745722 g B2g (7) + 134 131 29.5789646787 804.8845484462 g B1g (4) + 135 28 29.5789646787 804.8845484462 g Ag (1) + 136 29 31.3145243562 852.1115282456 Ag Ag (1) + 137 188 31.3403918722 852.8154191404 g B3g (6) + 138 210 31.3403918722 852.8154191404 g B2g (7) + 139 30 31.4186940621 854.9461300515 g Ag (1) + 140 132 31.4186940621 854.9461300515 g B1g (4) + 141 161 43.2653825157 1177.3109115829 Au B1u (5) + 142 105 43.3572470461 1179.8106725387 u B3u (3) + 143 71 43.3572470461 1179.8106725392 u B2u (2) + 144 31 44.1752543502 1202.0697829149 Ag Ag (1) + 145 162 76.7672701064 2088.9436194376 Au B1u (5) + 146 72 76.7782148963 2089.2414423100 u B2u (2) + 147 106 76.7782148963 2089.2414423100 u B3u (3) + 148 227 76.8110527296 2090.1350051823 u Au (8) + 149 163 76.8110527296 2090.1350051823 u B1u (5) + 150 107 76.8657948504 2091.6246140196 u B3u (3) + 151 73 76.8657948504 2091.6246140196 u B2u (2) + 152 32 78.7895049658 2143.9714275210 Ag Ag (1) + 153 189 78.8104468667 2144.5412856158 g B3g (6) + 154 211 78.8104468667 2144.5412856158 g B2g (7) + 155 33 78.8734128839 2146.2546780505 g Ag (1) + 156 133 78.8734128839 2146.2546780506 g B1g (4) + 157 164 108.5980651185 2955.1035864390 Au B1u (5) + 158 108 108.6679596490 2957.0055133033 u B3u (3) + 159 74 108.6679596490 2957.0055133039 u B2u (2) + 160 34 110.3674701489 3003.2515451107 Ag Ag (1) + 161 35 121.3330684248 3301.6406440065 Ag Ag (1) + 162 190 121.3391182567 3301.8052683014 g B3g (6) + 163 212 121.3391182567 3301.8052683014 g B2g (7) + 164 134 121.3572708130 3302.2992244689 g B1g (4) + 165 36 121.3572708130 3302.2992244690 g Ag (1) + 166 213 121.3875352927 3303.1227628307 g B2g (7) + 167 191 121.3875352927 3303.1227628307 g B3g (6) + 168 37 121.4299270866 3304.2763021872 g Ag (1) + 169 135 121.4299270866 3304.2763021872 g B1g (4) + 170 38 195.8136092694 5328.3591967678 Ag Ag (1) + 171 192 195.8276510205 5328.7412922394 g B3g (6) + 172 214 195.8276510205 5328.7412922394 g B2g (7) + 173 136 195.8697796553 5329.8876706732 g B1g (4) + 174 39 195.8697796553 5329.8876706732 g Ag (1) + 175 165 229.0441323519 6232.6077009492 Au B1u (5) + 176 109 229.0506038439 6232.7837991992 u B3u (3) + 177 75 229.0506038439 6232.7837991992 u B2u (2) + 178 166 229.0700160320 6233.3120316902 u B1u (5) + 179 228 229.0700160320 6233.3120316902 u Au (8) + 180 76 229.1023621803 6234.1922151333 u B2u (2) + 181 110 229.1023621803 6234.1922151333 u B3u (3) + 182 40 254.5471471182 6926.5800136083 Ag Ag (1) + 183 167 262.9207775313 7154.4380812296 Au B1u (5) + 184 111 262.9663617733 7155.6784915167 u B3u (3) + 185 77 262.9663617733 7155.6784915169 u B2u (2) + 186 168 384.3024585025 10457.4015398737 Au B1u (5) + 187 78 384.3049120951 10457.4683055243 u B2u (2) + 188 112 384.3049120951 10457.4683055243 u B3u (3) + 189 229 384.3122730570 10457.6686074794 u Au (8) + 190 169 384.3122730570 10457.6686074794 u B1u (5) + 191 79 384.3245419397 10458.0024607500 u B2u (2) + 192 113 384.3245419397 10458.0024607501 u B3u (3) + 193 230 384.3417196629 10458.4698903633 Au (8) + 194 170 384.3417196629 10458.4698903634 B1u (5) + 195 80 384.3638075150 10459.0709313740 u B2u (2) + 196 114 384.3638075150 10459.0709313740 u B3u (3) + 197 41 449.9345149797 12243.3405920051 Ag Ag (1) + 198 193 449.9373179086 12243.4168635781 g B3g (6) + 199 215 449.9373179086 12243.4168635781 g B2g (7) + 200 42 449.9457268413 12243.6456822705 g Ag (1) + 201 137 449.9457268413 12243.6456822705 g B1g (4) + 202 194 449.9597422164 12244.0270600144 g B3g (6) + 203 216 449.9597422164 12244.0270600144 g B2g (7) + 204 138 449.9793647660 12244.5610167350 g B1g (4) + 205 43 449.9793647660 12244.5610167350 g Ag (1) + 206 44 482.7416340503 13136.0676872850 Ag Ag (1) + 207 217 482.7496690297 13136.2863301902 g B2g (7) + 208 195 482.7496690297 13136.2863301902 g B3g (6) + 209 45 482.7737678956 13136.9420936708 g Ag (1) + 210 139 482.7737678956 13136.9420936709 g B1g (4) + 211 46 566.0521357565 15403.0616904577 Ag Ag (1) + 212 171 630.4641898979 17155.8027912834 Au B1u (5) + 213 81 630.4899245279 17156.5030661666 u B2u (2) + 214 115 630.4899245279 17156.5030661668 u B3u (3) + 215 172 686.9654926519 18693.2814031208 Au B1u (5) + 216 82 686.9684518525 18693.3619270629 u B2u (2) + 217 116 686.9684518525 18693.3619270629 u B3u (3) + 218 231 686.9773302528 18693.6035206183 u Au (8) + 219 173 686.9773302528 18693.6035206184 u B1u (5) + 220 117 686.9921302571 18694.0062492084 u B3u (3) + 221 83 686.9921302571 18694.0062492085 u B2u (2) + 222 47 1220.6964119859 33216.8380815527 Ag Ag (1) + 223 218 1220.7001724819 33216.9404098508 g B2g (7) + 224 196 1220.7001724819 33216.9404098508 g B3g (6) + 225 140 1220.7114493327 33217.2472685622 g B1g (4) + 226 48 1220.7114493327 33217.2472685622 g Ag (1) + 227 49 1267.7618676583 34497.5542407494 Ag Ag (1) + 228 174 1544.8662667481 42037.9482862083 Au B1u (5) + 229 118 1544.8782639023 42038.2747453714 u B3u (3) + 230 84 1544.8782639023 42038.2747453719 u B2u (2) + 231 50 4065.0688564726 110616.1472008746 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 78.23/ 78.66 seconds. +--executable xvscf finished with status 0 in 78.73 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 931614 AO integrals were read. + 1445959 MO integrals (Spin case AAAA) were written to HF2AA. + 1445959 MO integrals (Spin case BBBB) were written to HF2BB. + 2888008 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 4694161 AO integrals were read. + 6200046 MO integrals (Spin case AAAA) were written to HF2AA. + 6200046 MO integrals (Spin case BBBB) were written to HF2BB. + 12400092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 8207064 AO integrals were read. + 11662089 MO integrals (Spin case AAAA) were written to HF2AA. + 11662089 MO integrals (Spin case BBBB) were written to HF2BB. + 23301292 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 19773624 AO integrals were read. + 25911144 MO integrals (Spin case AAAA) were written to HF2AA. + 25911144 MO integrals (Spin case BBBB) were written to HF2BB. + 51822287 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.3128268 1 117 686.9869846 3 + 2 -2.6628790 1 118 1544.8768823 3 + 3 -2.0438891 2 119 0.0133465 4 + 4 -2.0438891 3 120 1.2896599 4 + 5 -0.4341849 1 121 3.4901044 4 + 6 -0.0623195 1 122 3.5177104 4 + 7 0.0133465 1 123 4.5194188 4 + 8 0.0145524 1 124 11.0096698 4 + 9 1.0967861 1 125 11.0603024 4 + 10 1.2896599 1 126 12.3463112 4 + 11 1.3086913 1 127 18.5620057 4 + 12 3.4809338 1 128 18.5913004 4 + 13 3.4901044 1 129 18.6403335 4 + 14 3.5177104 1 130 29.4288521 4 + 15 4.5194188 1 131 29.4971652 4 + 16 4.5244897 1 132 31.3286707 4 + 17 4.8504947 1 133 78.8270116 4 + 18 10.9927686 1 134 121.3308844 4 + 19 11.0096698 1 135 121.3879994 4 + 20 11.0603024 1 136 195.8502380 4 + 21 12.3167093 1 137 449.9392893 4 + 22 12.3463112 1 138 449.9691747 4 + 23 15.7504766 1 139 482.7667297 4 + 24 18.5522615 1 140 1220.7093320 4 + 25 18.5620057 1 141 -1.2237656 5 + 26 18.5913004 1 142 -0.3082138 5 + 27 18.6403335 1 143 0.2511615 5 + 28 29.4060997 1 144 0.9755362 5 + 29 29.4288521 1 145 0.9837937 5 + 30 29.4971652 1 146 1.8486358 5 + 31 31.2717113 1 147 3.8765784 5 + 32 31.3286707 1 148 3.8902245 5 + 33 44.1330828 1 149 6.0226601 5 + 34 78.7668488 1 150 7.8917256 5 + 35 78.8270116 1 151 7.9008060 5 + 36 110.3461778 1 152 7.9281527 5 + 37 121.3118548 1 153 10.4929712 5 + 38 121.3308844 1 154 10.5158491 5 + 39 121.3879994 1 155 16.5623653 5 + 40 195.8038381 1 156 24.3531272 5 + 41 195.8502380 1 157 24.3686589 5 + 42 254.5374507 1 158 24.4153293 5 + 43 449.9293280 1 159 26.2371879 5 + 44 449.9392893 1 160 26.2693798 5 + 45 449.9691747 1 161 43.2439556 5 + 46 482.7380503 1 162 76.7395805 5 + 47 482.7667297 1 163 76.7710505 5 + 48 566.0480990 1 164 108.5867341 5 + 49 1220.6953218 1 165 229.0342435 5 + 50 1220.7093320 1 166 229.0558305 5 + 51 1267.7603789 1 167 262.9157670 5 + 52 4065.0684483 1 168 384.2953898 5 + 53 -0.3216788 2 169 384.3041131 5 + 54 0.2225271 2 170 384.3302852 5 + 55 0.9775905 2 171 630.4622784 5 + 56 0.9942487 2 172 686.9628666 5 + 57 1.8142352 2 173 686.9735846 5 + 58 3.8799892 2 174 1544.8656458 5 + 59 3.9073014 2 175 0.0134772 6 + 60 6.0186931 2 176 1.3030223 6 + 61 7.8939941 2 177 3.4832243 6 + 62 7.9121812 2 178 3.5015944 6 + 63 7.9487672 2 179 4.5236230 6 + 64 10.4986919 2 180 10.9969947 6 + 65 10.5444360 2 181 11.0307817 6 + 66 16.5981463 2 182 12.3240192 6 + 67 24.3570090 2 183 18.5546966 6 + 68 24.3880910 2 184 18.5742005 6 + 69 24.4504079 2 185 18.6133329 6 + 70 26.2452339 2 186 29.4117870 6 + 71 26.3096494 2 187 29.4573055 6 + 72 43.2999604 2 188 31.2858878 6 + 73 76.7474480 2 189 78.7818716 6 + 74 76.8103873 2 190 121.3166118 6 + 75 108.6399255 2 191 121.3546776 6 + 76 229.0396407 2 192 195.8154379 6 + 77 229.0828075 2 193 449.9318183 6 + 78 262.9545903 2 194 449.9517412 6 + 79 384.2975706 2 195 482.7452215 6 + 80 384.3150177 2 196 1220.6988254 6 + 81 384.3499165 2 197 0.0134772 7 + 82 630.4855814 2 198 1.3030223 7 + 83 686.9655460 2 199 3.4832243 7 + 84 686.9869846 2 200 3.5015944 7 + 85 1544.8768823 2 201 4.5236230 7 + 86 -0.3216788 3 202 10.9969947 7 + 87 0.2225271 3 203 11.0307817 7 + 88 0.9775905 3 204 12.3240192 7 + 89 0.9942487 3 205 18.5546966 7 + 90 1.8142352 3 206 18.5742005 7 + 91 3.8799892 3 207 18.6133329 7 + 92 3.9073014 3 208 29.4117870 7 + 93 6.0186931 3 209 29.4573055 7 + 94 7.8939941 3 210 31.2858878 7 + 95 7.9121812 3 211 78.7818716 7 + 96 7.9487672 3 212 121.3166118 7 + 97 10.4986919 3 213 121.3546776 7 + 98 10.5444360 3 214 195.8154379 7 + 99 16.5981463 3 215 449.9318183 7 + 100 24.3570090 3 216 449.9517412 7 + 101 24.3880910 3 217 482.7452215 7 + 102 24.4504079 3 218 1220.6988254 7 + 103 26.2452339 3 219 0.9837937 8 + 104 26.3096494 3 220 3.8902245 8 + 105 43.2999604 3 221 7.9008060 8 + 106 76.7474480 3 222 7.9281527 8 + 107 76.8103873 3 223 10.5158491 8 + 108 108.6399255 3 224 24.3686589 8 + 109 229.0396407 3 225 24.4153293 8 + 110 229.0828075 3 226 26.2693798 8 + 111 262.9545903 3 227 76.7710505 8 + 112 384.2975706 3 228 229.0558305 8 + 113 384.3150177 3 229 384.3041131 8 + 114 384.3499165 3 230 384.3302852 8 + 115 630.4855814 3 231 686.9735846 8 + 116 686.9655460 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.2100238 1 117 686.9921303 3 + 2 -2.2960998 1 118 1544.8782639 3 + 3 -0.4204794 1 119 0.0578654 4 + 4 -0.0448539 1 120 1.4186609 4 + 5 0.0329024 1 121 3.5068472 4 + 6 0.0578654 1 122 3.5441706 4 + 7 1.1470565 1 123 4.6825607 4 + 8 1.3626294 1 124 11.0539234 4 + 9 1.4186609 1 125 11.1306500 4 + 10 3.4945620 1 126 12.4845039 4 + 11 3.5068472 1 127 18.5848436 4 + 12 3.5441706 1 128 18.6205627 4 + 13 4.5973049 1 129 18.6804379 4 + 14 4.6825607 1 130 29.4804101 4 + 15 4.9259700 1 131 29.5789647 4 + 16 11.0284982 1 132 31.4186941 4 + 17 11.0539234 1 133 78.8734129 4 + 18 11.1306500 1 134 121.3572708 4 + 19 12.3802209 1 135 121.4299271 4 + 20 12.4845039 1 136 195.8697797 4 + 21 15.8190392 1 137 449.9457268 4 + 22 18.5729709 1 138 449.9793648 4 + 23 18.5848436 1 139 482.7737679 4 + 24 18.6205627 1 140 1220.7114493 4 + 25 18.6804379 1 141 -1.1297237 5 + 26 29.4476743 1 142 -0.3009320 5 + 27 29.4804101 1 143 0.2663034 5 + 28 29.5789647 1 144 0.9847956 5 + 29 31.3145244 1 145 0.9973045 5 + 30 31.4186941 1 146 1.8759973 5 + 31 44.1752544 1 147 3.9117527 5 + 32 78.7895050 1 148 3.9417903 5 + 33 78.8734129 1 149 6.0570846 5 + 34 110.3674701 1 150 7.9078444 5 + 35 121.3330684 1 151 7.9193027 5 + 36 121.3572708 1 152 7.9538749 5 + 37 121.4299271 1 153 10.5456613 5 + 38 195.8136093 1 154 10.5926646 5 + 39 195.8697797 1 155 16.5939539 5 + 40 254.5471471 1 156 24.3857616 5 + 41 449.9345150 1 157 24.4062575 5 + 42 449.9457268 1 158 24.4678730 5 + 43 449.9793648 1 159 26.2856143 5 + 44 482.7416341 1 160 26.3394488 5 + 45 482.7737679 1 161 43.2653825 5 + 46 566.0521358 1 162 76.7672701 5 + 47 1220.6964120 1 163 76.8110527 5 + 48 1220.7114493 1 164 108.5980651 5 + 49 1267.7618677 1 165 229.0441324 5 + 50 4065.0688565 1 166 229.0700160 5 + 51 -1.0367953 2 167 262.9207775 5 + 52 -0.2855980 2 168 384.3024585 5 + 53 0.2960902 2 169 384.3122731 5 + 54 0.9879143 2 170 384.3417197 5 + 55 1.0131276 2 171 630.4641899 5 + 56 1.9323252 2 172 686.9654927 5 + 57 3.9192515 2 173 686.9773303 5 + 58 3.9795960 2 174 1544.8662667 5 + 59 6.1407714 2 175 0.0387128 6 + 60 7.9107059 2 176 1.3766084 6 + 61 7.9336715 2 177 3.4976271 6 + 62 7.9800037 2 178 3.5223062 6 + 63 10.5573965 2 179 4.6183821 6 + 64 10.6517054 2 180 11.0348487 6 + 65 16.6927087 2 181 11.0858024 6 + 66 24.3908836 2 182 12.4059370 6 + 67 24.4319069 2 183 18.5759375 6 + 68 24.5142168 2 184 18.5997080 6 + 69 26.2990609 2 185 18.6474529 6 + 70 26.4069337 2 186 29.4558532 6 + 71 43.3572470 2 187 29.5214088 6 + 72 76.7782149 2 188 31.3403919 6 + 73 76.8657949 2 189 78.8104469 6 + 74 108.6679596 2 190 121.3391183 6 + 75 229.0506038 2 191 121.3875353 6 + 76 229.1023622 2 192 195.8276510 6 + 77 262.9663618 2 193 449.9373179 6 + 78 384.3049121 2 194 449.9597422 6 + 79 384.3245419 2 195 482.7496690 6 + 80 384.3638075 2 196 1220.7001725 6 + 81 630.4899245 2 197 0.0387128 7 + 82 686.9684519 2 198 1.3766084 7 + 83 686.9921303 2 199 3.4976271 7 + 84 1544.8782639 2 200 3.5223062 7 + 85 -1.0367953 3 201 4.6183821 7 + 86 -0.2855980 3 202 11.0348487 7 + 87 0.2960902 3 203 11.0858024 7 + 88 0.9879143 3 204 12.4059370 7 + 89 1.0131276 3 205 18.5759375 7 + 90 1.9323252 3 206 18.5997080 7 + 91 3.9192515 3 207 18.6474529 7 + 92 3.9795960 3 208 29.4558532 7 + 93 6.1407714 3 209 29.5214088 7 + 94 7.9107059 3 210 31.3403919 7 + 95 7.9336715 3 211 78.8104469 7 + 96 7.9800037 3 212 121.3391183 7 + 97 10.5573965 3 213 121.3875353 7 + 98 10.6517054 3 214 195.8276510 7 + 99 16.6927087 3 215 449.9373179 7 + 100 24.3908836 3 216 449.9597422 7 + 101 24.4319069 3 217 482.7496690 7 + 102 24.5142168 3 218 1220.7001725 7 + 103 26.2990609 3 219 0.9973045 8 + 104 26.4069337 3 220 3.9417903 8 + 105 43.3572470 3 221 7.9193027 8 + 106 76.7782149 3 222 7.9538749 8 + 107 76.8657949 3 223 10.5926646 8 + 108 108.6679596 3 224 24.4062575 8 + 109 229.0506038 3 225 24.4678730 8 + 110 229.1023622 3 226 26.3394488 8 + 111 262.9663618 3 227 76.8110527 8 + 112 384.3049121 3 228 229.0700160 8 + 113 384.3245419 3 229 384.3122731 8 + 114 384.3638075 3 230 384.3417197 8 + 115 630.4899245 3 231 686.9773303 8 + 116 686.9684519 3 +------------------------------------------------------------------------ + -22.3128268187613 -2.66287902697080 -2.04388910500306 + -2.04388910500288 -0.434184886519839 -6.231949613802666E-002 + 1.334654384007245E-002 1.455244696032904E-002 1.09678607276953 + 1.28965986830749 1.30869129694556 3.48093375604268 + 3.49010441839910 3.51771039536998 4.51941876558234 + 4.52448965307287 4.85049471415720 10.9927686292477 + 11.0096698379293 11.0603023846969 12.3167093304775 + 12.3463112074641 15.7504766178417 18.5522614718032 + 18.5620056922097 18.5913004050492 18.6403334827699 + 29.4060997349352 29.4288521057361 29.4971652256626 + 31.2717113448073 31.3286706957484 44.1330827875612 + 78.7668488255861 78.8270115738684 110.346177758346 + 121.311854774905 121.330884413382 121.387999423142 + 195.803838122097 195.850238043534 254.537450749628 + 449.929328009932 449.939289252992 449.969174684232 + 482.738050295005 482.766729719996 566.048098958509 + 1220.69532176161 1220.70933199143 1267.76037886050 + 4065.06844829186 -0.321678846952102 0.222527073569268 + 0.977590501984731 0.994248656318424 1.81423516967768 + 3.87998920438733 3.90730141021869 6.01869306670206 + 7.89399408987324 7.91218118004124 7.94876717337666 + 10.4986918864288 10.5444359763469 16.5981462927188 + 24.3570089555373 24.3880910298677 24.4504079000564 + 26.2452339324000 26.3096494008143 43.2999603687432 + 76.7474480450004 76.8103873382510 108.639925501963 + 229.039640679139 229.082807452886 262.954590264139 + 384.297570598671 384.315017746194 384.349916482484 + 630.485581405803 686.965545956473 686.986984580862 + 1544.87688232624 -0.321678846952097 0.222527073569466 + 0.977590501984743 0.994248656318426 1.81423516967770 + 3.87998920438736 3.90730141021871 6.01869306670202 + 7.89399408987331 7.91218118004126 7.94876717337665 + 10.4986918864288 10.5444359763470 16.5981462927163 + 24.3570089555372 24.3880910298677 24.4504079000563 + 26.2452339324000 26.3096494008142 43.2999603687421 + 76.7474480450010 76.8103873382507 108.639925501950 + 229.039640679138 229.082807452887 262.954590264134 + 384.297570598671 384.315017746196 384.349916482487 + 630.485581405810 686.965545956475 686.986984580861 + 1544.87688232622 1.334654384009681E-002 1.28965986830751 + 3.49010441839908 3.51771039537001 4.51941876558236 + 11.0096698379293 11.0603023846969 12.3463112074641 + 18.5620056922096 18.5913004050489 18.6403334827698 + 29.4288521057358 29.4971652256623 31.3286706957487 + 78.8270115738687 121.330884413382 121.387999423142 + 195.850238043534 449.939289252992 449.969174684231 + 482.766729720002 1220.70933199143 -1.22376556021293 + -0.308213842186692 0.251161512929526 0.975536163580289 + 0.983793673096184 1.84863579554371 3.87657835541444 + 3.89022454932892 6.02266005832699 7.89172564173310 + 7.90080601175076 7.92815268887258 10.4929712317390 + 10.5158491053629 16.5623652512914 24.3531272116253 + 24.3686588567370 24.4153293431952 26.2371878662165 + 26.2693798164686 43.2439556091564 76.7395804982540 + 76.7710504834773 108.586734057675 229.034243457587 + 229.055830498410 262.915766992094 384.295389809300 + 384.304113105545 384.330285214572 630.462278436104 + 686.962866610869 686.973584635507 1544.86564577642 + 1.347717726506394E-002 1.30302233760696 3.48322429745611 + 3.50159441413106 4.52362300018132 10.9969947339486 + 11.0307817225302 12.3240192290101 18.5546965606476 + 18.5742004878827 18.6133328721246 29.4117869859510 + 29.4573054547030 31.2858877819473 78.7818716461562 + 121.316611776999 121.354677575923 195.815437935453 + 449.931818294134 449.951741205519 482.745221474625 + 1220.69882535360 1.347717726505904E-002 1.30302233760699 + 3.48322429745611 3.50159441413106 4.52362300018145 + 10.9969947339486 11.0307817225302 12.3240192290102 + 18.5546965606477 18.5742004878827 18.6133328721246 + 29.4117869859506 29.4573054547031 31.2858877819475 + 78.7818716461567 121.316611777000 121.354677575923 + 195.815437935453 449.931818294133 449.951741205521 + 482.745221474624 1220.69882535360 0.983793673096158 + 3.89022454932889 7.90080601175077 7.92815268887261 + 10.5158491053629 24.3686588567371 24.4153293431951 + 26.2693798164686 76.7710504834769 229.055830498411 + 384.304113105544 384.330285214568 686.973584635503 + -22.2100238222050 -2.29609983636377 -0.420479379974595 + -4.485392205850178E-002 3.290236375063769E-002 5.786536414469315E-002 + 1.14705645738072 1.36262937452116 1.41866090736053 + 3.49456204108528 3.50684718213625 3.54417058379459 + 4.59730485387274 4.68256069685611 4.92597004512589 + 11.0284982250684 11.0539233582225 11.1306499722097 + 12.3802209258391 12.4845038922875 15.8190391639008 + 18.5729709212270 18.5848435540794 18.6205627327150 + 18.6804378761432 29.4476743132315 29.4804101405423 + 29.5789646786630 31.3145243562161 31.4186940621130 + 44.1752543501650 78.7895049658159 78.8734128839087 + 110.367470148933 121.333068424832 121.357270812955 + 121.429927086589 195.813609269415 195.869779655275 + 254.547147118154 449.934514979681 449.945726841306 + 449.979364765961 482.741634050294 482.773767895637 + 566.052135756453 1220.69641198590 1220.71144933272 + 1267.76186765827 4065.06885647257 -1.03679531308184 + -0.285597999662352 0.296090204986567 0.987914271093596 + 1.01312759789474 1.93232520544832 3.91925152902110 + 3.97959598736097 6.14077137519916 7.91070591248816 + 7.93367146714504 7.98000373751626 10.5573964729770 + 10.6517054384385 16.6927086873474 24.3908836277023 + 24.4319069066029 24.5142167516658 26.2990608529793 + 26.4069337066080 43.3572470460741 76.7782148962715 + 76.8657948503864 108.667959648973 229.050603843949 + 229.102362180280 262.966361773320 384.304912095144 + 384.324541939680 384.363807514984 630.489924527931 + 686.968451852502 686.992130257094 1544.87826390230 + -1.03679531308185 -0.285597999662378 0.296090204986565 + 0.987914271093612 1.01312759789475 1.93232520544784 + 3.91925152902111 3.97959598736099 6.14077137519874 + 7.91070591248821 7.93367146714504 7.98000373751634 + 10.5573964729770 10.6517054384386 16.6927086873354 + 24.3908836277023 24.4319069066030 24.5142167516658 + 26.2990608529792 26.4069337066078 43.3572470460554 + 76.7782148962720 76.8657948503864 108.667959648951 + 229.050603843949 229.102362180282 262.966361773312 + 384.304912095146 384.324541939684 384.363807514985 + 630.489924527938 686.968451852503 686.992130257091 + 1544.87826390228 5.786536414469273E-002 1.41866090736050 + 3.50684718213622 3.54417058379459 4.68256069685617 + 11.0539233582224 11.1306499722097 12.4845038922875 + 18.5848435540793 18.6205627327149 18.6804378761430 + 29.4804101405420 29.5789646786628 31.4186940621131 + 78.8734128839092 121.357270812955 121.429927086590 + 195.869779655275 449.945726841308 449.979364765961 + 482.773767895643 1220.71144933271 -1.12972374335118 + -0.300931979431572 0.266303414175636 0.984795620156921 + 0.997304534356000 1.87599733800353 3.91175270133302 + 3.94179026833994 6.05708462821022 7.90784435762849 + 7.91930269602331 7.95387486488766 10.5456613283749 + 10.5926646145760 16.5939539075309 24.3857615683996 + 24.4062575165596 24.4678729723191 26.2856142632038 + 26.3394488230187 43.2653825157186 76.7672701064355 + 76.8110527295835 108.598065118548 229.044132351949 + 229.070016031975 262.920777531275 384.302458502485 + 384.312273056995 384.341719662934 630.464189897944 + 686.965492651903 686.977330252837 1544.86626674807 + 3.871275097573808E-002 1.37660842932517 3.49762707119454 + 3.52230621372809 4.61838209513182 11.0348486558644 + 11.0858023622101 12.4059370167746 18.5759375075072 + 18.5997080081814 18.6474529471116 29.4558531985917 + 29.5214088443675 31.3403918721880 78.8104468667240 + 121.339118256715 121.387535292701 195.827651020470 + 449.937317908581 449.959742216354 482.749669029698 + 1220.70017248189 3.871275097570258E-002 1.37660842932515 + 3.49762707119459 3.52230621372808 4.61838209513180 + 11.0348486558645 11.0858023622101 12.4059370167745 + 18.5759375075072 18.5997080081814 18.6474529471115 + 29.4558531985914 29.5214088443676 31.3403918721881 + 78.8104468667245 121.339118256715 121.387535292701 + 195.827651020470 449.937317908582 449.959742216357 + 482.749669029697 1220.70017248189 0.997304534355997 + 3.94179026833993 7.91930269602331 7.95387486488771 + 10.5926646145760 24.4062575165597 24.4678729723193 + 26.3394488230189 76.8110527295831 229.070016031976 + 384.312273056994 384.341719662930 686.977330252834 + @CHECKOUT-I, Total execution time (CPU/WALL): 23.15/ 162.42 seconds. +--executable xvtran finished with status 0 in 162.51 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 42136039 + PPPH 2991426 + PPHH 55125 + PHPH 35162 + PHHH 1464 + HHHH 22 + + TOTAL 45219238 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 43641400 + PPPH 1551096 + PPHH 15015 + PHPH 11433 + PHHH 288 + HHHH 6 + + TOTAL 45219238 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 85737730 + PPPH1H 3045414 + PPPH2H 1523828 + PPHH 56332 + PHPH1P 11229 + PHPH2P 35849 + PHHH1P 486 + PHHH2P 796 + HHHH 15 + + TOTAL 90411679 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.100234241937 a.u. + E2(AA) = -0.019736853944 a.u. + E2(BB) = -0.001205859601 a.u. + E2(AB) = -0.125374756050 a.u. + E2(SINGLE) = -0.004802968042 a.u. + E2(TOT) = -0.146317469595 a.u. + Total MP2 energy = -73.251354679574 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 120 10]-0.01091 [ 4 2 198 141] 0.01015 [ 3 2 176 141] 0.01015 +[ 4 2 197 141]-0.00813 [ 3 2 175 141]-0.00813 [ 4 3 120 7] 0.00798 +[ 4 3 119 10] 0.00798 [ 4 3 87 54]-0.00731 [ 4 3 90 57]-0.00730 +[ 4 3 119 7]-0.00700 [ 4 3 87 57] 0.00676 [ 4 3 90 54] 0.00676 +[ 4 3 120 15] 0.00672 [ 4 3 123 10] 0.00672 [ 4 3 123 15]-0.00620 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19963 symmetry allowed elements): 0.0452290381. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 149 141]-0.00149 [ 2 1 155 141] 0.00147 [ 2 1 59 51]-0.00147 +[ 2 1 93 85]-0.00147 [ 2 1 99 85] 0.00144 [ 2 1 65 51] 0.00144 +[ 2 1 146 141] 0.00088 [ 2 1 90 85] 0.00087 [ 2 1 56 51] 0.00087 +[ 2 1 99 90] 0.00077 [ 2 1 65 56] 0.00077 [ 2 1 155 146] 0.00076 +[ 2 1 161 141]-0.00068 [ 2 1 65 53]-0.00067 [ 2 1 99 87]-0.00067 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 3582 symmetry allowed elements): 0.0052969423. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 141 141]-0.06572 [ 4 2 198 141] 0.01983 [ 3 2 176 141] 0.01983 +[ 3 2 10 51] 0.01943 [ 3 2 120 85] 0.01943 [ 4 2 120 51] 0.01943 +[ 4 2 10 85]-0.01943 [ 4 2 197 141]-0.01535 [ 3 2 175 141]-0.01535 +[ 3 2 7 51]-0.01530 [ 4 2 119 51]-0.01530 [ 3 2 119 85]-0.01530 +[ 4 2 7 85] 0.01530 [ 3 2 179 141]-0.01169 [ 4 2 201 141]-0.01169 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 56332 symmetry allowed elements): 0.1196679735. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 38.24/ 102.25 seconds. +--executable xintprc finished with status 0 in 102.58 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.151176310576 a.u. + The total correlation energy is -0.164008114274 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.26368558E-01. + Largest element of DIIS residual : -0.26368558E-01. + The total correlation energy is -0.167889125824 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13318291E-01. + Largest element of DIIS residual : -0.46772742E-02. + The total correlation energy is -0.170321892007 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.24376603E-02. + Largest element of DIIS residual : 0.34321464E-03. + The total correlation energy is -0.170638850084 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.26271595E-03. + Largest element of DIIS residual : -0.63358598E-04. + The total correlation energy is -0.170658815395 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.19501955E-04. + Largest element of DIIS residual : 0.10928272E-04. + The total correlation energy is -0.170656867116 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.44040487E-05. + Largest element of DIIS residual : 0.29654980E-05. + The total correlation energy is -0.170657070378 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.14609206E-05. + Largest element of DIIS residual : 0.73251714E-06. + The total correlation energy is -0.170657131375 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.33070268E-06. + Largest element of DIIS residual : -0.12600142E-06. + The total correlation energy is -0.170657111996 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.81689047E-07. + Largest element of DIIS residual : 0.66164669E-07. + The total correlation energy is -0.170657101455 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.32760287E-07. + Largest element of DIIS residual : 0.17538965E-07. + The total correlation energy is -0.170657097870 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.10185084E-07. + Largest element of DIIS residual : 0.35671076E-08. + The total correlation energy is -0.170657096703 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.17473930E-08. + Largest element of DIIS residual : 0.34626370E-09. + The total correlation energy is -0.170657096488 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.21081761E-09. + Largest element of DIIS residual : -0.12453201E-09. + The total correlation energy is -0.170657096458 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.43469905E-10. + Largest element of DIIS residual : -0.31483502E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.170657096452 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 5 ] 0.01325 [ 2 6 ]-0.01249 [ 2 9 ] 0.01209 +[ 2 11 ]-0.00952 [ 2 8 ] 0.00631 [ 2 16 ]-0.00630 +[ 2 17 ]-0.00323 [ 4 90 ] 0.00177 [ 3 57 ] 0.00177 +[ 4 87 ]-0.00175 [ 3 54 ]-0.00175 [ 2 21 ]-0.00150 +[ 4 86 ] 0.00110 [ 3 53 ] 0.00110 [ 1 17 ]-0.00108 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 162 symmetry allowed elements): 0.0261051581. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 120 10]-0.01128 [ 3 2 176 141] 0.00963 [ 4 2 198 141] 0.00963 +[ 4 3 87 54]-0.00867 [ 4 3 90 57]-0.00848 [ 4 2 197 141]-0.00821 +[ 3 2 175 141]-0.00821 [ 4 3 120 7] 0.00817 [ 4 3 119 10] 0.00817 +[ 4 3 90 54] 0.00802 [ 4 3 87 57] 0.00802 [ 4 3 119 7]-0.00697 +[ 4 3 120 15] 0.00695 [ 4 3 123 10] 0.00695 [ 4 3 86 54] 0.00667 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19963 symmetry allowed elements): 0.0481696403. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01999 [ 2 5 ]-0.01596 [ 2 13 ] 0.01087 +[ 2 4 ] 0.00941 [ 2 3 ]-0.00919 [ 2 7 ]-0.00683 +[ 2 19 ] 0.00255 [ 2 15 ] 0.00115 [ 1 13 ] 0.00074 +[ 1 15 ] 0.00069 [ 1 19 ] 0.00065 [ 1 7 ]-0.00064 +[ 1 8 ] 0.00052 [ 2 21 ] 0.00046 [ 1 21 ]-0.00044 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 96 symmetry allowed elements): 0.0316761370. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 59 51]-0.00140 [ 2 1 93 85]-0.00140 [ 2 1 99 85] 0.00139 +[ 2 1 65 51] 0.00139 [ 2 1 155 141] 0.00133 [ 2 1 149 141]-0.00127 +[ 2 1 90 85] 0.00082 [ 2 1 56 51] 0.00082 [ 2 1 155 146] 0.00077 +[ 2 1 99 90] 0.00076 [ 2 1 65 56] 0.00076 [ 2 1 146 141] 0.00068 +[ 2 1 65 53]-0.00065 [ 2 1 99 87]-0.00065 [ 2 1 105 85]-0.00065 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 3582 symmetry allowed elements): 0.0050411496. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 141 141]-0.11942 [ 3 2 176 141] 0.02478 [ 4 2 198 141] 0.02478 +[ 3 2 10 51] 0.02401 [ 3 2 120 85] 0.02401 [ 4 2 120 51] 0.02401 +[ 4 2 10 85]-0.02401 [ 4 2 197 141]-0.02061 [ 3 2 175 141]-0.02061 +[ 3 2 7 51]-0.02039 [ 4 2 119 51]-0.02039 [ 3 2 119 85]-0.02039 +[ 4 2 7 85] 0.02039 [ 2 2 141 142]-0.01820 [ 2 2 141 143]-0.01656 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 56332 symmetry allowed elements): 0.1716002837. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.151176310576 -73.251410552513 DIIS + 1 -0.164008114274 -73.264242356211 DIIS + 2 -0.167889125824 -73.268123367761 DIIS + 3 -0.170321892007 -73.270556133944 DIIS + 4 -0.170638850084 -73.270873092021 DIIS + 5 -0.170658815395 -73.270893057332 DIIS + 6 -0.170656867116 -73.270891109053 DIIS + 7 -0.170657070378 -73.270891312315 DIIS + 8 -0.170657131375 -73.270891373312 DIIS + 9 -0.170657111996 -73.270891353933 DIIS + 10 -0.170657101455 -73.270891343393 DIIS + 11 -0.170657097870 -73.270891339807 DIIS + 12 -0.170657096703 -73.270891338640 DIIS + 13 -0.170657096488 -73.270891338425 DIIS + 14 -0.170657096452 -73.270891338389 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000025036607290 + @TRPS2-I, E4ST B 0.000005100900177 + E(CCSD) = -73.270891338389 + E(CCSD(T)) = -73.272941881068 + @CHECKOUT-I, Total execution time (CPU/WALL): 23.72/ 25.55 seconds. +--executable xvcc finished with status 0 in 25.70 seconds (walltime). + The final electronic energy is -73.272941881067865 a.u. + This computation required 489.04 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 11:26:13 EDT 2024 + diff --git a/O++/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt b/O++/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..2f37114 --- /dev/null +++ b/O++/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt @@ -0,0 +1,975 @@ +Starting run at: Tue Mar 26 10:11:45 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra138 + Tue Mar 26 10:11:46 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 27 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 1.51 seconds. +--executable xjoda finished with status 0 in 1.61 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 8.21500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.0560000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 634 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 2993 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2170 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 3304 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 9101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.13 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 1.14 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.22 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 27 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 9 + 2 4 + 3 4 + 4 2 + 5 4 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 70036 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -71.729184132313776 0.4854746730D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -73.036941346329513 0.3009780966D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.078366825951662 0.3001186220D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.079238948644090 0.8728968250D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.079257582676604 0.1044231103D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.079258109978738 0.6252568625D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.079258110735339 0.1760394306D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.079258110737797 0.1040729689D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.079258110737840 0.4062516268D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.079258110737953 0.1399564264D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.079258110737911 0.1805719796D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.079258110737896 0.4083511307D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3217406273 -607.4054423659 Ag Ag (1) + 2 2 -2.6643393120 -72.5003585254 Ag Ag (1) + 3 10 -2.0388379489 -55.4796011167 u B2u (2) + 4 14 -2.0388379489 -55.4796011167 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 20 -1.2215764141 -33.2407841565 Au B1u (5) + 6 3 -0.4319558918 -11.7541173833 Ag Ag (1) + 7 11 -0.3340042154 -9.0887167614 u B2u (2) + 8 15 -0.3340042154 -9.0887167614 u B3u (3) + 9 21 -0.3233209600 -8.7980106046 Au B1u (5) + 10 18 0.0821326087 2.2349419055 g B1g (4) + 11 4 0.0821326087 2.2349419055 g Ag (1) + 12 24 0.0842352191 2.2921568418 g B3g (6) + 13 26 0.0842352191 2.2921568418 g B2g (7) + 14 5 0.0848345412 2.3084652259 Ag Ag (1) + 15 12 0.2818139462 7.6685473366 u B2u (2) + 16 16 0.2818139462 7.6685473366 u B3u (3) + 17 22 0.3415568818 9.2942352644 Au B1u (5) + 18 6 0.6052454407 16.4695657368 Ag Ag (1) + 19 7 2.2105918433 60.1532621887 g Ag (1) + 20 19 2.2105918433 60.1532621887 g B1g (4) + 21 25 2.2350504212 60.8188139289 g B3g (6) + 22 27 2.2350504212 60.8188139289 g B2g (7) + 23 8 2.2435485914 61.0500608979 Ag Ag (1) + 24 9 32.5622509328 886.0638944985 Ag Ag (1) + 25 13 37.5316091334 1021.2870057469 u B2u (2) + 26 17 37.5316091334 1021.2870057469 u B3u (3) + 27 23 37.5559626310 1021.9496981071 Au B1u (5) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2208244512 -604.6593736070 Ag Ag (1) + 2 2 -2.2978671505 -62.5281440353 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 20 -1.1274510941 -30.6795039864 Au B1u (5) + 4 10 -1.0352013058 -28.1692596270 u B2u (2) + 5 14 -1.0352013058 -28.1692596270 u B3u (3) + 6 3 -0.4167546231 -11.3404698333 Ag Ag (1) + 7 21 -0.3175370960 -8.6406236619 Au B1u (5) + 8 11 -0.3053584132 -8.3092248572 u B2u (2) + 9 15 -0.3053584132 -8.3092248572 u B3u (3) + 10 4 0.1105658799 3.0086505493 Ag Ag (1) + 11 24 0.1191383514 3.2419193581 g B3g (6) + 12 26 0.1191383514 3.2419193581 g B2g (7) + 13 18 0.1435740763 3.9068492375 g B1g (4) + 14 5 0.1435740763 3.9068492375 g Ag (1) + 15 22 0.3702875598 10.0760367578 Au B1u (5) + 16 12 0.4207276347 11.4485809750 u B2u (2) + 17 16 0.4207276347 11.4485809750 u B3u (3) + 18 6 0.6783136403 18.4578525305 Ag Ag (1) + 19 7 2.3339456057 63.5098887128 Ag Ag (1) + 20 27 2.3551323744 64.0864099983 g B2g (7) + 21 25 2.3551323744 64.0864099983 g B3g (6) + 22 8 2.4191349979 65.8280099251 g Ag (1) + 23 19 2.4191349979 65.8280099251 g B1g (4) + 24 9 32.6310645341 887.9364077879 Ag Ag (1) + 25 23 37.5764383599 1022.5068710177 Au B1u (5) + 26 17 37.6299279116 1023.9623957171 u B3u (3) + 27 13 37.6299279116 1023.9623957171 u B2u (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 0.61 seconds. +--executable xvscf finished with status 0 in 0.68 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 634 AO integrals were read. + 1218 MO integrals (Spin case AAAA) were written to HF2AA. + 1218 MO integrals (Spin case BBBB) were written to HF2BB. + 2352 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2170 AO integrals were read. + 2352 MO integrals (Spin case AAAA) were written to HF2AA. + 2352 MO integrals (Spin case BBBB) were written to HF2BB. + 4704 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 2993 AO integrals were read. + 3273 MO integrals (Spin case AAAA) were written to HF2AA. + 3273 MO integrals (Spin case BBBB) were written to HF2BB. + 6252 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 3304 AO integrals were read. + 3384 MO integrals (Spin case AAAA) were written to HF2AA. + 3384 MO integrals (Spin case BBBB) were written to HF2BB. + 6768 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.3217406 1 15 -0.3340042 3 + 2 -2.6643393 1 16 0.2818139 3 + 3 -2.0388379 2 17 37.5316091 3 + 4 -2.0388379 3 18 0.0821326 4 + 5 -0.4319559 1 19 2.2105918 4 + 6 0.0821326 1 20 -1.2215764 5 + 7 0.0848345 1 21 -0.3233210 5 + 8 0.6052454 1 22 0.3415569 5 + 9 2.2105918 1 23 37.5559626 5 + 10 2.2435486 1 24 0.0842352 6 + 11 32.5622509 1 25 2.2350504 6 + 12 -0.3340042 2 26 0.0842352 7 + 13 0.2818139 2 27 2.2350504 7 + 14 37.5316091 2 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.2208245 1 15 -0.3053584 3 + 2 -2.2978672 1 16 0.4207276 3 + 3 -0.4167546 1 17 37.6299279 3 + 4 0.1105659 1 18 0.1435741 4 + 5 0.1435741 1 19 2.4191350 4 + 6 0.6783136 1 20 -1.1274511 5 + 7 2.3339456 1 21 -0.3175371 5 + 8 2.4191350 1 22 0.3702876 5 + 9 32.6310645 1 23 37.5764384 5 + 10 -1.0352013 2 24 0.1191384 6 + 11 -0.3053584 2 25 2.3551324 6 + 12 0.4207276 2 26 0.1191384 7 + 13 37.6299279 2 27 2.3551324 7 + 14 -1.0352013 3 +------------------------------------------------------------------------ + -22.3217406273396 -2.66433931195967 -2.03883794885208 + -2.03883794885207 -0.431955891787307 8.213260871993194E-002 + 8.483454118961969E-002 0.605245440655813 2.21059184328935 + 2.24354859142720 32.5622509327661 -0.334004215359928 + 0.281813946167322 37.5316091333644 -0.334004215359927 + 0.281813946167329 37.5316091333644 8.213260871992945E-002 + 2.21059184328936 -1.22157641410055 -0.323320960028694 + 0.341556881831033 37.5559626309607 8.423521906574664E-002 + 2.23505042117303 8.423521906574705E-002 2.23505042117303 + -22.2208244512483 -2.29786715052966 -0.416754623116581 + 0.110565879914778 0.143574076337526 0.678313640257031 + 2.33394560574895 2.41913499793426 32.6310645341146 + -1.03520130575045 -0.305358413245722 0.420727634707965 + 37.6299279116089 -1.03520130575045 -0.305358413245721 + 0.420727634707967 37.6299279116088 0.143574076337523 + 2.41913499793427 -1.12745109410524 -0.317537095959482 + 0.370287559794787 37.5764383599004 0.119138351419736 + 2.35513237442753 0.119138351419736 2.35513237442753 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 6.13 seconds. +--executable xvtran finished with status 0 in 6.20 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 5368 + PPPH 3540 + PPHH 665 + PHPH 462 + PHHH 170 + HHHH 22 + + TOTAL 10227 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 7333 + PPPH 2402 + PPHH 243 + PHPH 201 + PHHH 42 + HHHH 6 + + TOTAL 10227 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 12231 + PPPH1H 4168 + PPPH2H 2054 + PPHH 720 + PHPH1P 177 + PHPH2P 545 + PHHH1P 60 + PHHH2P 106 + HHHH 15 + + TOTAL 20076 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.079258110738 a.u. + E2(AA) = -0.010339738405 a.u. + E2(BB) = -0.000594293223 a.u. + E2(AB) = -0.084424516359 a.u. + E2(SINGLE) = -0.004426464011 a.u. + E2(TOT) = -0.095358547987 a.u. + Total MP2 energy = -73.179043122736 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 16 13]-0.01332 [ 4 3 19 9]-0.01318 [ 4 2 27 20]-0.01055 +[ 3 2 25 20]-0.01055 [ 3 2 24 20]-0.00909 [ 4 2 26 20]-0.00909 +[ 3 2 13 8]-0.00897 [ 4 2 16 8]-0.00897 [ 4 3 18 6]-0.00895 +[ 4 3 18 9]-0.00887 [ 4 3 19 6]-0.00887 [ 4 3 15 13]-0.00685 +[ 4 3 16 12]-0.00685 [ 4 3 27 25]-0.00662 [ 3 2 13 5]-0.00528 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 203 symmetry allowed elements): 0.0389475684. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 23 20]-0.00142 [ 2 1 13 10]-0.00139 [ 2 1 17 14]-0.00139 +[ 2 1 17 16]-0.00094 [ 2 1 13 12]-0.00094 [ 2 1 23 22]-0.00090 +[ 2 1 22 20] 0.00068 [ 2 1 12 10] 0.00068 [ 2 1 16 14] 0.00068 +[ 2 1 13 11]-0.00041 [ 2 1 17 15]-0.00041 [ 2 1 23 21]-0.00040 +[ 2 1 9 6]-0.00034 [ 2 1 21 20] 0.00015 [ 2 1 11 10] 0.00014 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0032512443. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 20 20]-0.06508 [ 4 2 27 20]-0.02080 [ 3 2 25 20]-0.02080 +[ 3 2 9 10]-0.02024 [ 4 2 19 10]-0.02024 [ 3 2 19 14]-0.02024 +[ 4 2 9 14] 0.02024 [ 3 2 24 20]-0.01729 [ 4 2 26 20]-0.01729 +[ 3 2 6 10]-0.01712 [ 3 2 18 14]-0.01712 [ 4 2 18 10]-0.01712 +[ 4 2 6 14] 0.01712 [ 3 2 13 6]-0.01500 [ 4 2 16 6]-0.01500 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 720 symmetry allowed elements): 0.1116733062. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.42/ 16.07 seconds. +--executable xintprc finished with status 0 in 16.15 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.099837283364 a.u. + transposing abij + The total correlation energy is -0.116562701680 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.29619044E-01. + Largest element of DIIS residual : -0.29619044E-01. + transposing abij + The total correlation energy is -0.121360959180 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14905683E-01. + Largest element of DIIS residual : -0.52932705E-02. + transposing abij + The total correlation energy is -0.124408864234 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28980260E-02. + Largest element of DIIS residual : -0.35059473E-03. + transposing abij + The total correlation energy is -0.124829867284 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.25703476E-03. + Largest element of DIIS residual : -0.43259809E-04. + transposing abij + The total correlation energy is -0.124871374351 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14473681E-04. + Largest element of DIIS residual : 0.79079174E-05. + transposing abij + The total correlation energy is -0.124866389326 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.12002245E-04. + Largest element of DIIS residual : 0.22173341E-05. + transposing abij + The total correlation energy is -0.124869668250 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.12584819E-05. + Largest element of DIIS residual : 0.12467522E-05. + transposing abij + The total correlation energy is -0.124870061336 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.71519490E-06. + Largest element of DIIS residual : 0.31693536E-06. + transposing abij + The total correlation energy is -0.124870142808 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14299859E-06. + Largest element of DIIS residual : -0.62578773E-07. + transposing abij + The total correlation energy is -0.124870179363 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.13274108E-06. + Largest element of DIIS residual : -0.46294291E-07. + transposing abij + The total correlation energy is -0.124870206661 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.55475158E-07. + Largest element of DIIS residual : 0.14878934E-07. + transposing abij + The total correlation energy is -0.124870221322 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.20628979E-07. + Largest element of DIIS residual : -0.56139109E-08. + transposing abij + The total correlation energy is -0.124870217092 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.37602710E-07. + Largest element of DIIS residual : 0.36051585E-08. + transposing abij + The total correlation energy is -0.124870220482 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17460076E-07. + Largest element of DIIS residual : 0.25318030E-08. + transposing abij + The total correlation energy is -0.124870221664 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.27348265E-08. + Largest element of DIIS residual : 0.76607000E-09. + transposing abij + The total correlation energy is -0.124870222242 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.24356192E-09. + Largest element of DIIS residual : 0.22711586E-09. + transposing abij + The total correlation energy is -0.124870222331 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.53757147E-09. + Largest element of DIIS residual : -0.64555935E-10. + transposing abij + The total correlation energy is -0.124870222395 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.93353891E-10. + Largest element of DIIS residual : 0.18976723E-10. + Amplitude equations converged in 18iterations. + The total correlation energy is -0.124870222411 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01578 [ 2 5 ] 0.01300 [ 2 10 ]-0.01084 +[ 2 7 ] 0.00915 [ 4 16 ]-0.00162 [ 3 13 ]-0.00162 +[ 4 15 ]-0.00126 [ 3 12 ]-0.00126 [ 1 8 ] 0.00121 +[ 1 10 ]-0.00067 [ 1 11 ]-0.00058 [ 1 5 ] 0.00053 +[ 1 7 ] 0.00023 [ 2 11 ]-0.00010 [ 3 14 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 20 symmetry allowed elements): 0.0251074974. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 16 13]-0.01574 [ 4 3 19 9]-0.01364 [ 4 2 16 8]-0.01060 +[ 3 2 13 8]-0.01060 [ 3 2 25 20]-0.00997 [ 4 2 27 20]-0.00997 +[ 4 2 26 20]-0.00957 [ 3 2 24 20]-0.00957 [ 4 3 18 6]-0.00928 +[ 4 3 18 9]-0.00926 [ 4 3 19 6]-0.00926 [ 4 3 16 12]-0.00829 +[ 4 3 15 13]-0.00829 [ 4 3 27 25]-0.00692 [ 4 2 16 5]-0.00628 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 203 symmetry allowed elements): 0.0423549927. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.02160 [ 2 4 ]-0.02045 [ 2 6 ]-0.01217 +[ 2 3 ]-0.01186 [ 1 6 ]-0.00089 [ 1 7 ] 0.00077 +[ 1 9 ] 0.00050 [ 1 3 ]-0.00037 [ 1 4 ]-0.00028 +[ 2 9 ]-0.00017 [ 1 8 ]-0.00000 [ 2 5 ]-0.00000 +[ 2 8 ] 0.00000 [ 1 5 ] 0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 14 symmetry allowed elements): 0.0342820262. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 13 10]-0.00135 [ 2 1 17 14]-0.00135 [ 2 1 23 20]-0.00129 +[ 2 1 17 16]-0.00093 [ 2 1 13 12]-0.00093 [ 2 1 23 22]-0.00089 +[ 2 1 12 10] 0.00063 [ 2 1 16 14] 0.00063 [ 2 1 22 20] 0.00048 +[ 2 1 13 11]-0.00040 [ 2 1 17 15]-0.00040 [ 2 1 23 21]-0.00038 +[ 2 1 9 6]-0.00038 [ 2 1 9 3]-0.00015 [ 2 1 11 10] 0.00013 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0031022553. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 20 20]-0.12564 [ 3 2 25 20]-0.02632 [ 4 2 27 20]-0.02632 +[ 3 2 9 10]-0.02534 [ 4 2 19 10]-0.02534 [ 3 2 19 14]-0.02534 +[ 4 2 9 14] 0.02534 [ 4 2 26 20]-0.02479 [ 3 2 24 20]-0.02479 +[ 3 2 6 10]-0.02429 [ 4 2 18 10]-0.02429 [ 3 2 18 14]-0.02429 +[ 4 2 6 14] 0.02429 [ 2 2 20 22]-0.02048 [ 2 2 22 20]-0.01903 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 720 symmetry allowed elements): 0.1755217727. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.099837283364 -73.179095394102 DIIS + 1 -0.116562701680 -73.195820812418 DIIS + 2 -0.121360959180 -73.200619069918 DIIS + 3 -0.124408864234 -73.203666974972 DIIS + 4 -0.124829867284 -73.204087978022 DIIS + 5 -0.124871374351 -73.204129485089 DIIS + 6 -0.124866389326 -73.204124500064 DIIS + 7 -0.124869668250 -73.204127778988 DIIS + 8 -0.124870061336 -73.204128172073 DIIS + 9 -0.124870142808 -73.204128253546 DIIS + 10 -0.124870179363 -73.204128290101 DIIS + 11 -0.124870206661 -73.204128317399 DIIS + 12 -0.124870221322 -73.204128332060 DIIS + 13 -0.124870217092 -73.204128327830 DIIS + 14 -0.124870220482 -73.204128331220 DIIS + 15 -0.124870221664 -73.204128332402 DIIS + 16 -0.124870222242 -73.204128332980 DIIS + 17 -0.124870222331 -73.204128333069 DIIS + 18 -0.124870222411 -73.204128333149 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -73.07925811073790 a.u. + The correlation energy is -0.12487022241070 a.u. + The total energy is -73.20412833314860 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.63/ 0.92 seconds. +--executable xvcc finished with status 0 in 0.99 seconds (walltime). + The final electronic energy is -73.204128333148603 a.u. + This computation required 26.98 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 10:12:12 EDT 2024 + diff --git a/O++/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt b/O++/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..45b532d --- /dev/null +++ b/O++/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt @@ -0,0 +1,928 @@ +Starting run at: Tue Mar 26 10:11:45 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra131 + Tue Mar 26 10:11:47 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 27 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 1.88 seconds. +--executable xjoda finished with status 0 in 2.01 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 8.21500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.0560000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 634 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 2993 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2170 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 3304 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 9101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.36 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.81 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.89 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 27 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 9 + 2 4 + 3 4 + 4 2 + 5 4 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 70036 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -71.729184132313776 0.4854746730D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -73.036941346329513 0.3009780966D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.078366825951662 0.3001186220D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.079238948644090 0.8728968250D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.079257582676604 0.1044231103D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.079258109978738 0.6252568625D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.079258110735339 0.1760394306D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.079258110737797 0.1040729689D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.079258110737840 0.4062516268D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.079258110737953 0.1399564264D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.079258110737911 0.1805719796D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.079258110737896 0.4083511307D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3217406273 -607.4054423659 Ag Ag (1) + 2 2 -2.6643393120 -72.5003585254 Ag Ag (1) + 3 10 -2.0388379489 -55.4796011167 u B2u (2) + 4 14 -2.0388379489 -55.4796011167 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 20 -1.2215764141 -33.2407841565 Au B1u (5) + 6 3 -0.4319558918 -11.7541173833 Ag Ag (1) + 7 11 -0.3340042154 -9.0887167614 u B2u (2) + 8 15 -0.3340042154 -9.0887167614 u B3u (3) + 9 21 -0.3233209600 -8.7980106046 Au B1u (5) + 10 18 0.0821326087 2.2349419055 g B1g (4) + 11 4 0.0821326087 2.2349419055 g Ag (1) + 12 24 0.0842352191 2.2921568418 g B3g (6) + 13 26 0.0842352191 2.2921568418 g B2g (7) + 14 5 0.0848345412 2.3084652259 Ag Ag (1) + 15 12 0.2818139462 7.6685473366 u B2u (2) + 16 16 0.2818139462 7.6685473366 u B3u (3) + 17 22 0.3415568818 9.2942352644 Au B1u (5) + 18 6 0.6052454407 16.4695657368 Ag Ag (1) + 19 7 2.2105918433 60.1532621887 g Ag (1) + 20 19 2.2105918433 60.1532621887 g B1g (4) + 21 25 2.2350504212 60.8188139289 g B3g (6) + 22 27 2.2350504212 60.8188139289 g B2g (7) + 23 8 2.2435485914 61.0500608979 Ag Ag (1) + 24 9 32.5622509328 886.0638944985 Ag Ag (1) + 25 13 37.5316091334 1021.2870057469 u B2u (2) + 26 17 37.5316091334 1021.2870057469 u B3u (3) + 27 23 37.5559626310 1021.9496981071 Au B1u (5) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2208244512 -604.6593736070 Ag Ag (1) + 2 2 -2.2978671505 -62.5281440353 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 20 -1.1274510941 -30.6795039864 Au B1u (5) + 4 10 -1.0352013058 -28.1692596270 u B2u (2) + 5 14 -1.0352013058 -28.1692596270 u B3u (3) + 6 3 -0.4167546231 -11.3404698333 Ag Ag (1) + 7 21 -0.3175370960 -8.6406236619 Au B1u (5) + 8 11 -0.3053584132 -8.3092248572 u B2u (2) + 9 15 -0.3053584132 -8.3092248572 u B3u (3) + 10 4 0.1105658799 3.0086505493 Ag Ag (1) + 11 24 0.1191383514 3.2419193581 g B3g (6) + 12 26 0.1191383514 3.2419193581 g B2g (7) + 13 18 0.1435740763 3.9068492375 g B1g (4) + 14 5 0.1435740763 3.9068492375 g Ag (1) + 15 22 0.3702875598 10.0760367578 Au B1u (5) + 16 12 0.4207276347 11.4485809750 u B2u (2) + 17 16 0.4207276347 11.4485809750 u B3u (3) + 18 6 0.6783136403 18.4578525305 Ag Ag (1) + 19 7 2.3339456057 63.5098887128 Ag Ag (1) + 20 27 2.3551323744 64.0864099983 g B2g (7) + 21 25 2.3551323744 64.0864099983 g B3g (6) + 22 8 2.4191349979 65.8280099251 g Ag (1) + 23 19 2.4191349979 65.8280099251 g B1g (4) + 24 9 32.6310645341 887.9364077879 Ag Ag (1) + 25 23 37.5764383599 1022.5068710177 Au B1u (5) + 26 17 37.6299279116 1023.9623957171 u B3u (3) + 27 13 37.6299279116 1023.9623957171 u B2u (2) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 0.42 seconds. +--executable xvscf finished with status 0 in 0.50 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 634 AO integrals were read. + 1218 MO integrals (Spin case AAAA) were written to HF2AA. + 1218 MO integrals (Spin case BBBB) were written to HF2BB. + 2352 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2170 AO integrals were read. + 2352 MO integrals (Spin case AAAA) were written to HF2AA. + 2352 MO integrals (Spin case BBBB) were written to HF2BB. + 4704 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 2993 AO integrals were read. + 3273 MO integrals (Spin case AAAA) were written to HF2AA. + 3273 MO integrals (Spin case BBBB) were written to HF2BB. + 6252 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 3304 AO integrals were read. + 3384 MO integrals (Spin case AAAA) were written to HF2AA. + 3384 MO integrals (Spin case BBBB) were written to HF2BB. + 6768 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.3217406 1 15 -0.3340042 3 + 2 -2.6643393 1 16 0.2818139 3 + 3 -2.0388379 2 17 37.5316091 3 + 4 -2.0388379 3 18 0.0821326 4 + 5 -0.4319559 1 19 2.2105918 4 + 6 0.0821326 1 20 -1.2215764 5 + 7 0.0848345 1 21 -0.3233210 5 + 8 0.6052454 1 22 0.3415569 5 + 9 2.2105918 1 23 37.5559626 5 + 10 2.2435486 1 24 0.0842352 6 + 11 32.5622509 1 25 2.2350504 6 + 12 -0.3340042 2 26 0.0842352 7 + 13 0.2818139 2 27 2.2350504 7 + 14 37.5316091 2 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.2208245 1 15 -0.3053584 3 + 2 -2.2978672 1 16 0.4207276 3 + 3 -0.4167546 1 17 37.6299279 3 + 4 0.1105659 1 18 0.1435741 4 + 5 0.1435741 1 19 2.4191350 4 + 6 0.6783136 1 20 -1.1274511 5 + 7 2.3339456 1 21 -0.3175371 5 + 8 2.4191350 1 22 0.3702876 5 + 9 32.6310645 1 23 37.5764384 5 + 10 -1.0352013 2 24 0.1191384 6 + 11 -0.3053584 2 25 2.3551324 6 + 12 0.4207276 2 26 0.1191384 7 + 13 37.6299279 2 27 2.3551324 7 + 14 -1.0352013 3 +------------------------------------------------------------------------ + -22.3217406273396 -2.66433931195967 -2.03883794885208 + -2.03883794885207 -0.431955891787307 8.213260871993194E-002 + 8.483454118961969E-002 0.605245440655813 2.21059184328935 + 2.24354859142720 32.5622509327661 -0.334004215359928 + 0.281813946167322 37.5316091333644 -0.334004215359927 + 0.281813946167329 37.5316091333644 8.213260871992945E-002 + 2.21059184328936 -1.22157641410055 -0.323320960028694 + 0.341556881831033 37.5559626309607 8.423521906574664E-002 + 2.23505042117303 8.423521906574705E-002 2.23505042117303 + -22.2208244512483 -2.29786715052966 -0.416754623116581 + 0.110565879914778 0.143574076337526 0.678313640257031 + 2.33394560574895 2.41913499793426 32.6310645341146 + -1.03520130575045 -0.305358413245722 0.420727634707965 + 37.6299279116089 -1.03520130575045 -0.305358413245721 + 0.420727634707967 37.6299279116088 0.143574076337523 + 2.41913499793427 -1.12745109410524 -0.317537095959482 + 0.370287559794787 37.5764383599004 0.119138351419736 + 2.35513237442753 0.119138351419736 2.35513237442753 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 5.98 seconds. +--executable xvtran finished with status 0 in 6.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 5368 + PPPH 3540 + PPHH 665 + PHPH 462 + PHHH 170 + HHHH 22 + + TOTAL 10227 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 7333 + PPPH 2402 + PPHH 243 + PHPH 201 + PHHH 42 + HHHH 6 + + TOTAL 10227 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 12231 + PPPH1H 4168 + PPPH2H 2054 + PPHH 720 + PHPH1P 177 + PHPH2P 545 + PHHH1P 60 + PHHH2P 106 + HHHH 15 + + TOTAL 20076 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.079258110738 a.u. + E2(AA) = -0.010339738405 a.u. + E2(BB) = -0.000594293223 a.u. + E2(AB) = -0.084424516359 a.u. + E2(SINGLE) = -0.004426464011 a.u. + E2(TOT) = -0.095358547987 a.u. + Total MP2 energy = -73.179043122736 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 16 13]-0.01332 [ 4 3 19 9]-0.01318 [ 4 2 27 20]-0.01055 +[ 3 2 25 20]-0.01055 [ 3 2 24 20]-0.00909 [ 4 2 26 20]-0.00909 +[ 3 2 13 8]-0.00897 [ 4 2 16 8]-0.00897 [ 4 3 18 6]-0.00895 +[ 4 3 18 9]-0.00887 [ 4 3 19 6]-0.00887 [ 4 3 15 13]-0.00685 +[ 4 3 16 12]-0.00685 [ 4 3 27 25]-0.00662 [ 3 2 13 5]-0.00528 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 203 symmetry allowed elements): 0.0389475684. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 23 20]-0.00142 [ 2 1 13 10]-0.00139 [ 2 1 17 14]-0.00139 +[ 2 1 17 16]-0.00094 [ 2 1 13 12]-0.00094 [ 2 1 23 22]-0.00090 +[ 2 1 22 20] 0.00068 [ 2 1 12 10] 0.00068 [ 2 1 16 14] 0.00068 +[ 2 1 13 11]-0.00041 [ 2 1 17 15]-0.00041 [ 2 1 23 21]-0.00040 +[ 2 1 9 6]-0.00034 [ 2 1 21 20] 0.00015 [ 2 1 11 10] 0.00014 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0032512443. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 20 20]-0.06508 [ 4 2 27 20]-0.02080 [ 3 2 25 20]-0.02080 +[ 3 2 9 10]-0.02024 [ 4 2 19 10]-0.02024 [ 3 2 19 14]-0.02024 +[ 4 2 9 14] 0.02024 [ 3 2 24 20]-0.01729 [ 4 2 26 20]-0.01729 +[ 3 2 6 10]-0.01712 [ 3 2 18 14]-0.01712 [ 4 2 18 10]-0.01712 +[ 4 2 6 14] 0.01712 [ 3 2 13 6]-0.01500 [ 4 2 16 6]-0.01500 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 720 symmetry allowed elements): 0.1116733062. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.42/ 43.27 seconds. +--executable xintprc finished with status 0 in 43.35 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.099837283364 a.u. + The total correlation energy is -0.116160230396 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.28868639E-01. + Largest element of DIIS residual : -0.28868639E-01. + The total correlation energy is -0.120687655503 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14194338E-01. + Largest element of DIIS residual : -0.49666260E-02. + The total correlation energy is -0.123463798224 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.27405066E-02. + Largest element of DIIS residual : -0.35005057E-03. + The total correlation energy is -0.123836235677 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.19473984E-03. + Largest element of DIIS residual : -0.48063309E-04. + The total correlation energy is -0.123853014638 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14224121E-04. + Largest element of DIIS residual : 0.77420961E-05. + The total correlation energy is -0.123849264587 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.47116587E-05. + Largest element of DIIS residual : 0.21305986E-05. + The total correlation energy is -0.123850264167 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.10146091E-05. + Largest element of DIIS residual : 0.62505408E-06. + The total correlation energy is -0.123850252782 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.28329137E-06. + Largest element of DIIS residual : 0.57718740E-07. + The total correlation energy is -0.123850214278 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.16464656E-07. + Largest element of DIIS residual : -0.97553076E-08. + The total correlation energy is -0.123850217513 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.22603778E-08. + Largest element of DIIS residual : 0.14276156E-08. + The total correlation energy is -0.123850217730 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.82762616E-09. + Largest element of DIIS residual : 0.25317404E-09. + The total correlation energy is -0.123850217657 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.99666463E-10. + Largest element of DIIS residual : -0.64275313E-10. + Amplitude equations converged in 12iterations. + The total correlation energy is -0.123850217643 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01562 [ 2 5 ] 0.01283 [ 2 10 ]-0.01076 +[ 2 7 ] 0.00899 [ 4 16 ]-0.00155 [ 3 13 ]-0.00155 +[ 1 8 ] 0.00121 [ 4 15 ]-0.00119 [ 3 12 ]-0.00119 +[ 1 10 ]-0.00067 [ 1 11 ]-0.00058 [ 1 5 ] 0.00053 +[ 1 7 ] 0.00023 [ 2 11 ]-0.00010 [ 3 14 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 20 symmetry allowed elements): 0.0248032315. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 16 13]-0.01551 [ 4 3 19 9]-0.01360 [ 4 2 16 8]-0.01044 +[ 3 2 13 8]-0.01044 [ 3 2 25 20]-0.00987 [ 4 2 27 20]-0.00987 +[ 4 2 26 20]-0.00945 [ 3 2 24 20]-0.00945 [ 4 3 18 9]-0.00922 +[ 4 3 19 6]-0.00922 [ 4 3 18 6]-0.00911 [ 4 3 16 12]-0.00812 +[ 4 3 15 13]-0.00812 [ 4 3 27 25]-0.00689 [ 4 2 16 5]-0.00614 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 203 symmetry allowed elements): 0.0418337443. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.02158 [ 2 4 ]-0.02044 [ 2 6 ]-0.01222 +[ 2 3 ]-0.01189 [ 1 6 ]-0.00089 [ 1 7 ] 0.00077 +[ 1 9 ] 0.00051 [ 1 3 ]-0.00037 [ 1 4 ]-0.00028 +[ 2 9 ]-0.00017 [ 1 8 ]-0.00000 [ 2 5 ]-0.00000 +[ 2 8 ] 0.00000 [ 1 5 ] 0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 14 symmetry allowed elements): 0.0342884033. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 13 10]-0.00135 [ 2 1 17 14]-0.00135 [ 2 1 23 20]-0.00130 +[ 2 1 17 16]-0.00093 [ 2 1 13 12]-0.00093 [ 2 1 23 22]-0.00089 +[ 2 1 12 10] 0.00063 [ 2 1 16 14] 0.00063 [ 2 1 22 20] 0.00049 +[ 2 1 13 11]-0.00040 [ 2 1 17 15]-0.00040 [ 2 1 23 21]-0.00038 +[ 2 1 9 6]-0.00038 [ 2 1 9 3]-0.00015 [ 2 1 11 10] 0.00013 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0031028380. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 20 20]-0.12282 [ 3 2 25 20]-0.02614 [ 4 2 27 20]-0.02614 +[ 3 2 9 10]-0.02522 [ 4 2 19 10]-0.02522 [ 3 2 19 14]-0.02522 +[ 4 2 9 14] 0.02522 [ 4 2 26 20]-0.02438 [ 3 2 24 20]-0.02438 +[ 3 2 6 10]-0.02396 [ 4 2 18 10]-0.02396 [ 3 2 18 14]-0.02396 +[ 4 2 6 14] 0.02396 [ 2 2 20 22]-0.02011 [ 2 2 22 20]-0.01876 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 720 symmetry allowed elements): 0.1726897155. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.099837283364 -73.179095394102 DIIS + 1 -0.116160230396 -73.195418341134 DIIS + 2 -0.120687655503 -73.199945766241 DIIS + 3 -0.123463798224 -73.202721908962 DIIS + 4 -0.123836235677 -73.203094346415 DIIS + 5 -0.123853014638 -73.203111125376 DIIS + 6 -0.123849264587 -73.203107375325 DIIS + 7 -0.123850264167 -73.203108374905 DIIS + 8 -0.123850252782 -73.203108363519 DIIS + 9 -0.123850214278 -73.203108325016 DIIS + 10 -0.123850217513 -73.203108328251 DIIS + 11 -0.123850217730 -73.203108328468 DIIS + 12 -0.123850217643 -73.203108328381 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000022787898651 + @TRPS2-I, E4ST B 0.000006446530741 + E(CCSD) = -73.203108328381 + E(CCSD(T)) = -73.203958966324 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.08 seconds. +--executable xvcc finished with status 0 in 0.17 seconds (walltime). + The final electronic energy is -73.203958966324478 a.u. + This computation required 53.13 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 10:12:39 EDT 2024 + diff --git a/O++/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt b/O++/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..97d63e2 --- /dev/null +++ b/O++/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt @@ -0,0 +1,1393 @@ +Starting run at: Tue Mar 26 10:41:25 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra610 + Tue Mar 26 10:41:26 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 109 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 1.74 seconds. +--executable xjoda finished with status 0 in 1.83 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 16 9 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.9740000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 34.9000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 93.8810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 6.959000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 8 + 63.4200000000000 6.044000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.4750000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 42.7300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 126.140000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.9270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.5440000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.4830000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.04/ 0.04 SECONDS. + @TWOEL-I, 58779 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 458861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 269470 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 971729 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1758839. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3.07/ 3.24 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.13/ 4.29 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 4.37 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 109 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 27 + 2 16 + 3 16 + 4 10 + 5 16 + 6 10 + 7 10 + 8 4 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 654862 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 4 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.928993702653969 0.8763662935D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.833488742537881 0.7808672876D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.095511187369098 0.6585370405D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.098894141824573 0.6045720383D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.098990640035424 0.1459540271D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.098992298281274 0.1370135565D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.098992355420691 0.2039223426D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.098992355517510 0.1787160721D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.098992355517765 0.3831532163D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.098992355517751 0.4416287780D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.098992355517353 0.2537040356D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.098992355517410 0.1613702817D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.098992355517453 0.1773869940D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3135593822 -607.1828193680 Ag Ag (1) + 2 2 -2.6631978152 -72.4692968187 Ag Ag (1) + 3 44 -2.0436586905 -55.6107801667 u B3u (3) + 4 28 -2.0436586905 -55.6107801667 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 70 -1.2238792883 -33.3034485494 Au B1u (5) + 6 3 -0.4335158330 -11.7965655421 Ag Ag (1) + 7 45 -0.3361515338 -9.1471482659 u B3u (3) + 8 29 -0.3361515338 -9.1471482659 u B2u (2) + 9 71 -0.3261932470 -8.8761695063 Au B1u (5) + 10 4 -0.1574173401 -4.2835435947 Ag Ag (1) + 11 96 -0.1566416598 -4.2624362613 g B2g (7) + 12 86 -0.1566416598 -4.2624362613 g B3g (6) + 13 60 -0.1540317371 -4.1914166553 g B1g (4) + 14 5 -0.1540317371 -4.1914166553 g Ag (1) + 15 46 -0.0184592348 -0.5023013150 u B3u (3) + 16 30 -0.0184592348 -0.5023013150 u B2u (2) + 17 72 0.0031605877 0.0860039641 Au B1u (5) + 18 6 0.0933006886 2.5388408094 Ag Ag (1) + 19 73 0.5714967268 15.5512165457 Au B1u (5) + 20 31 0.5730748655 15.5941598820 u B2u (2) + 21 47 0.5730748655 15.5941598820 u B3u (3) + 22 106 0.5778529625 15.7241785120 u Au (8) + 23 74 0.5778529625 15.7241785120 u B1u (5) + 24 61 0.5809028499 15.8071701663 g B1g (4) + 25 7 0.5809028499 15.8071701663 g Ag (1) + 26 32 0.5859341230 15.9440780682 u B2u (2) + 27 48 0.5859341230 15.9440780682 u B3u (3) + 28 87 0.5896365040 16.0448249760 g B3g (6) + 29 97 0.5896365040 16.0448249760 g B2g (7) + 30 8 0.5928233485 16.1315434237 Ag Ag (1) + 31 33 1.5335354235 41.7296203669 u B2u (2) + 32 49 1.5335354235 41.7296203669 u B3u (3) + 33 75 1.5853426331 43.1393662090 Au B1u (5) + 34 9 2.5404404974 69.1289003806 Ag Ag (1) + 35 10 2.6584982459 72.3414150385 Ag Ag (1) + 36 88 2.6604033267 72.3932549228 g B3g (6) + 37 98 2.6604033267 72.3932549228 g B2g (7) + 38 11 2.6661306784 72.5491040856 g Ag (1) + 39 62 2.6661306784 72.5491040856 g B1g (4) + 40 89 2.6757049183 72.8096323982 g B3g (6) + 41 99 2.6757049183 72.8096323982 g B2g (7) + 42 12 2.6891408778 73.1752434433 g Ag (1) + 43 63 2.6891408778 73.1752434433 g B1g (4) + 44 76 2.9184139419 79.4140806921 Au B1u (5) + 45 50 2.9214246933 79.4960074033 u B3u (3) + 46 34 2.9214246933 79.4960074033 u B2u (2) + 47 107 2.9305297799 79.7437694072 u Au (8) + 48 77 2.9305297799 79.7437694072 u B1u (5) + 49 51 2.9458831087 80.1615547229 u B3u (3) + 50 35 2.9458831087 80.1615547229 u B2u (2) + 51 13 3.0329356810 82.5303756420 g Ag (1) + 52 64 3.0329356810 82.5303756420 g B1g (4) + 53 90 3.0484241301 82.9518377690 g B3g (6) + 54 100 3.0484241301 82.9518377690 g B2g (7) + 55 14 3.0542003084 83.1090155718 Ag Ag (1) + 56 52 7.8282234089 213.0167885194 u B3u (3) + 57 36 7.8282234089 213.0167885194 u B2u (2) + 58 78 7.8390601619 213.3116715619 Au B1u (5) + 59 15 9.2490922122 251.6805942887 Ag Ag (1) + 60 101 9.2529507677 251.7855909212 g B2g (7) + 61 91 9.2529507677 251.7855909212 g B3g (6) + 62 65 9.2645376209 252.1008852264 g B1g (4) + 63 16 9.2645376209 252.1008852264 g Ag (1) + 64 92 9.2838842520 252.6273338227 g B3g (6) + 65 102 9.2838842520 252.6273338227 g B2g (7) + 66 66 9.3110364047 253.3661814585 g B1g (4) + 67 17 9.3110364047 253.3661814585 g Ag (1) + 68 79 10.3611210702 281.9404378959 Au B1u (5) + 69 53 10.3662384042 282.0796876335 u B3u (3) + 70 37 10.3662384042 282.0796876335 u B2u (2) + 71 108 10.3816324214 282.4985801376 u Au (8) + 72 80 10.3816324214 282.4985801376 u B1u (5) + 73 54 10.4074341942 283.2006820698 u B3u (3) + 74 38 10.4074341942 283.2006820698 u B2u (2) + 75 18 11.0885557925 301.7349430228 Ag Ag (1) + 76 93 11.0918944563 301.8257926818 g B3g (6) + 77 103 11.0918944563 301.8257926818 g B2g (7) + 78 67 11.1022870205 302.1085887320 g B1g (4) + 79 19 11.1022870205 302.1085887320 g Ag (1) + 80 20 14.8710440026 404.6616799119 Ag Ag (1) + 81 81 31.5039551399 857.2662019286 Au B1u (5) + 82 55 31.5375869675 858.1813704840 u B3u (3) + 83 39 31.5375869675 858.1813704840 u B2u (2) + 84 21 45.3704262499 1234.5920637076 Ag Ag (1) + 85 104 45.3808479442 1234.8756524258 g B2g (7) + 86 94 45.3808479442 1234.8756524258 g B3g (6) + 87 22 45.4120988279 1235.7260322058 g Ag (1) + 88 68 45.4120988279 1235.7260322058 g B1g (4) + 89 23 61.3938896308 1670.6126691618 Ag Ag (1) + 90 82 101.6328536367 2765.5705463432 Au B1u (5) + 91 56 101.6383972981 2765.7213970413 u B3u (3) + 92 40 101.6383972981 2765.7213970413 u B2u (2) + 93 109 101.6550277024 2766.1739333470 u Au (8) + 94 83 101.6550277024 2766.1739333471 u B1u (5) + 95 41 101.6827432056 2766.9281105307 u B2u (2) + 96 57 101.6827432056 2766.9281105307 u B3u (3) + 97 84 114.8513979449 3125.2654235049 Au B1u (5) + 98 42 114.8876361396 3126.2515149135 u B2u (2) + 99 58 114.8876361396 3126.2515149135 u B3u (3) + 100 24 196.8909069113 5357.6739559377 Ag Ag (1) + 101 105 196.8984453181 5357.8790864136 g B3g (7) + 102 95 196.8984453181 5357.8790864136 g B2g (6) + 103 69 196.9210137456 5358.4932045482 g B1g (4) + 104 25 196.9210137456 5358.4932045483 g Ag (1) + 105 26 213.9954838776 5823.1131576614 Ag Ag (1) + 106 85 393.4693409569 10706.8450929231 Au B1u (5) + 107 59 393.4895891817 10707.3960751317 u B3u (3) + 108 43 393.4895891817 10707.3960751317 u B2u (2) + 109 27 892.8393578518 24295.3940811151 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2108503084 -604.3879633813 Ag Ag (1) + 2 2 -2.2965750220 -62.4929834297 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 70 -1.1298614240 -30.7450923971 Au B1u (5) + 4 28 -1.0369596206 -28.2171058067 u B2u (2) + 5 44 -1.0369596206 -28.2171058067 u B3u (3) + 6 3 -0.4194424510 -11.4136093478 Ag Ag (1) + 7 71 -0.3207843950 -8.7289871616 Au B1u (5) + 8 29 -0.3093508002 -8.4178632291 u B2u (2) + 9 45 -0.3093508002 -8.4178632291 u B3u (3) + 10 4 -0.1498198319 -4.0768048874 Ag Ag (1) + 11 86 -0.1462962298 -3.9809227986 g B3g (6) + 12 96 -0.1462962298 -3.9809227986 g B2g (7) + 13 60 -0.1359470061 -3.6993061040 g B1g (4) + 14 5 -0.1359470061 -3.6993061040 g Ag (1) + 15 72 0.0146911986 0.3997678377 Au B1u (5) + 16 30 0.0378958990 1.0311998368 u B2u (2) + 17 46 0.0378958990 1.0311998368 u B3u (3) + 18 6 0.1239916625 3.3739846671 Ag Ag (1) + 19 73 0.5761175279 15.6769549351 Au B1u (5) + 20 31 0.5782188332 15.7341343601 u B2u (2) + 21 47 0.5782188332 15.7341343601 u B3u (3) + 22 74 0.5845582489 15.9066386312 u B1u (5) + 23 106 0.5845582489 15.9066386312 u Au (8) + 24 32 0.5952773708 16.1983207670 u B2u (2) + 25 48 0.5952773708 16.1983207670 u B3u (3) + 26 7 0.6309274636 17.1684091090 Ag Ag (1) + 27 97 0.6413996021 17.4533704853 g B2g (7) + 28 87 0.6413996021 17.4533704853 g B3g (6) + 29 8 0.6722886278 18.2939036052 g Ag (1) + 30 61 0.6722886278 18.2939036052 g B1g (4) + 31 75 1.6198219168 44.0775952186 Au B1u (5) + 32 49 1.6857316984 45.8710915535 u B3u (3) + 33 33 1.6857316984 45.8710915535 u B2u (2) + 34 9 2.6271038969 71.4871313713 Ag Ag (1) + 35 10 2.6678059553 72.5946906861 Ag Ag (1) + 36 98 2.6702400100 72.6609246814 g B2g (7) + 37 88 2.6702400100 72.6609246814 g B3g (6) + 38 11 2.6775642037 72.8602261261 g Ag (1) + 39 62 2.6775642037 72.8602261261 g B1g (4) + 40 89 2.6898429829 73.1943486923 g B3g (6) + 41 99 2.6898429829 73.1943486923 g B2g (7) + 42 12 2.7071931204 73.6664699362 g Ag (1) + 43 63 2.7071931204 73.6664699362 g B1g (4) + 44 76 2.9503704135 80.2836604934 Au B1u (5) + 45 50 2.9569798616 80.4635127190 u B3u (3) + 46 34 2.9569798616 80.4635127190 u B2u (2) + 47 107 2.9769642901 81.0073166664 u Au (8) + 48 77 2.9769642901 81.0073166664 u B1u (5) + 49 35 3.0109219916 81.9313527000 u B2u (2) + 50 51 3.0109219916 81.9313527000 u B3u (3) + 51 13 3.1351064360 85.3105832309 Ag Ag (1) + 52 100 3.1558799320 85.8758587927 g B2g (7) + 53 90 3.1558799320 85.8758587927 g B3g (6) + 54 14 3.2191958967 87.5987737846 g Ag (1) + 55 64 3.2191958967 87.5987737846 g B1g (4) + 56 78 7.8808903533 214.4499289377 Au B1u (5) + 57 52 7.9771087259 217.0681639641 u B3u (3) + 58 36 7.9771087259 217.0681639641 u B2u (2) + 59 15 9.2855972751 252.6739475514 Ag Ag (1) + 60 101 9.2916130386 252.8376447985 g B2g (7) + 61 91 9.2916130386 252.8376447985 g B3g (6) + 62 16 9.3097065851 253.3299952292 g Ag (1) + 63 65 9.3097065851 253.3299952292 g B1g (4) + 64 92 9.3400211648 254.1548968789 g B3g (6) + 65 102 9.3400211648 254.1548968789 g B2g (7) + 66 66 9.3828104898 255.3192536062 g B1g (4) + 67 17 9.3828104898 255.3192536062 g Ag (1) + 68 79 10.4268668379 283.7294711858 Au B1u (5) + 69 53 10.4394117526 284.0708356717 u B3u (3) + 70 37 10.4394117526 284.0708356717 u B2u (2) + 71 108 10.4772566764 285.1006484008 u Au (8) + 72 80 10.4772566764 285.1006484008 u B1u (5) + 73 54 10.5411640631 286.8396568031 u B3u (3) + 74 38 10.5411640631 286.8396568031 u B2u (2) + 75 18 11.1671603287 303.8738811945 Ag Ag (1) + 76 93 11.1942888496 304.6120857780 g B3g (6) + 77 103 11.1942888496 304.6120857780 g B2g (7) + 78 67 11.2762950167 306.8435870305 g B1g (4) + 79 19 11.2762950167 306.8435870305 g Ag (1) + 80 20 14.9552664851 406.9534901743 Ag Ag (1) + 81 81 31.5305453131 857.9897573261 Au B1u (5) + 82 55 31.6168847226 860.3391721015 u B3u (3) + 83 39 31.6168847226 860.3391721015 u B2u (2) + 84 21 45.4095853782 1235.6576377614 Ag Ag (1) + 85 104 45.4313584419 1236.2501129448 g B2g (7) + 86 94 45.4313584419 1236.2501129448 g B3g (6) + 87 68 45.4966487771 1238.0267532895 g B1g (4) + 88 22 45.4966487771 1238.0267532895 g Ag (1) + 89 23 61.4299002241 1671.5925672209 Ag Ag (1) + 90 82 101.6590927476 2766.2845488510 Au B1u (5) + 91 40 101.6677103936 2766.5190469214 u B2u (2) + 92 56 101.6677103936 2766.5190469214 u B3u (3) + 93 109 101.6935642368 2767.2225657610 u Au (8) + 94 83 101.6935642368 2767.2225657610 u B1u (5) + 95 41 101.7366576790 2768.3951979376 u B2u (2) + 96 57 101.7366576790 2768.3951979376 u B3u (3) + 97 84 114.8619232627 3125.5518319616 Au B1u (5) + 98 42 114.9153515812 3127.0056904211 u B2u (2) + 99 58 114.9153515812 3127.0056904211 u B3u (3) + 100 24 196.9005999922 5357.9377180789 Ag Ag (1) + 101 95 196.9107963788 5358.2151758621 g B3g (6) + 102 105 196.9107963788 5358.2151758621 g B2g (7) + 103 69 196.9413092772 5359.0454740394 g B1g (4) + 104 25 196.9413092772 5359.0454740395 g Ag (1) + 105 26 214.0066267304 5823.4163701015 Ag Ag (1) + 106 85 393.4723045815 10706.9257372494 Au B1u (5) + 107 59 393.4968564918 10707.5938286929 u B3u (3) + 108 43 393.4968564918 10707.5938286930 u B2u (2) + 109 27 892.8422163720 24295.4718654054 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.46/ 1.90 seconds. +--executable xvscf finished with status 0 in 1.95 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 58779 AO integrals were read. + 104254 MO integrals (Spin case AAAA) were written to HF2AA. + 104254 MO integrals (Spin case BBBB) were written to HF2BB. + 207547 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 269470 AO integrals were read. + 357987 MO integrals (Spin case AAAA) were written to HF2AA. + 357987 MO integrals (Spin case BBBB) were written to HF2BB. + 715974 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 458861 AO integrals were read. + 634683 MO integrals (Spin case AAAA) were written to HF2AA. + 634683 MO integrals (Spin case BBBB) were written to HF2BB. + 1264332 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 971729 AO integrals were read. + 1195752 MO integrals (Spin case AAAA) were written to HF2AA. + 1195752 MO integrals (Spin case BBBB) were written to HF2BB. + 2391504 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.3135594 1 56 101.6383973 3 + 2 -2.6631978 1 57 101.6827432 3 + 3 -2.0436587 2 58 114.8876361 3 + 4 -2.0436587 3 59 393.4895892 3 + 5 -0.4335158 1 60 -0.1540317 4 + 6 -0.1574173 1 61 0.5809028 4 + 7 -0.1540317 1 62 2.6661307 4 + 8 0.0933007 1 63 2.6891409 4 + 9 0.5809028 1 64 3.0329357 4 + 10 0.5928233 1 65 9.2645376 4 + 11 2.5404405 1 66 9.3110364 4 + 12 2.6584982 1 67 11.1022870 4 + 13 2.6661307 1 68 45.4120988 4 + 14 2.6891409 1 69 196.9210137 4 + 15 3.0329357 1 70 -1.2238793 5 + 16 3.0542003 1 71 -0.3261932 5 + 17 9.2490922 1 72 0.0031606 5 + 18 9.2645376 1 73 0.5714967 5 + 19 9.3110364 1 74 0.5778530 5 + 20 11.0885558 1 75 1.5853426 5 + 21 11.1022870 1 76 2.9184139 5 + 22 14.8710440 1 77 2.9305298 5 + 23 45.3704262 1 78 7.8390602 5 + 24 45.4120988 1 79 10.3611211 5 + 25 61.3938896 1 80 10.3816324 5 + 26 196.8909069 1 81 31.5039551 5 + 27 196.9210137 1 82 101.6328536 5 + 28 213.9954839 1 83 101.6550277 5 + 29 892.8393579 1 84 114.8513979 5 + 30 -0.3361515 2 85 393.4693410 5 + 31 -0.0184592 2 86 -0.1566417 6 + 32 0.5730749 2 87 0.5896365 6 + 33 0.5859341 2 88 2.6604033 6 + 34 1.5335354 2 89 2.6757049 6 + 35 2.9214247 2 90 3.0484241 6 + 36 2.9458831 2 91 9.2529508 6 + 37 7.8282234 2 92 9.2838843 6 + 38 10.3662384 2 93 11.0918945 6 + 39 10.4074342 2 94 45.3808479 6 + 40 31.5375870 2 95 196.8984453 6 + 41 101.6383973 2 96 -0.1566417 7 + 42 101.6827432 2 97 0.5896365 7 + 43 114.8876361 2 98 2.6604033 7 + 44 393.4895892 2 99 2.6757049 7 + 45 -0.3361515 3 100 3.0484241 7 + 46 -0.0184592 3 101 9.2529508 7 + 47 0.5730749 3 102 9.2838843 7 + 48 0.5859341 3 103 11.0918945 7 + 49 1.5335354 3 104 45.3808479 7 + 50 2.9214247 3 105 196.8984453 7 + 51 2.9458831 3 106 0.5778530 8 + 52 7.8282234 3 107 2.9305298 8 + 53 10.3662384 3 108 10.3816324 8 + 54 10.4074342 3 109 101.6550277 8 + 55 31.5375870 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.2108503 1 56 101.6677104 3 + 2 -2.2965750 1 57 101.7366577 3 + 3 -0.4194425 1 58 114.9153516 3 + 4 -0.1498198 1 59 393.4968565 3 + 5 -0.1359470 1 60 -0.1359470 4 + 6 0.1239917 1 61 0.6722886 4 + 7 0.6309275 1 62 2.6775642 4 + 8 0.6722886 1 63 2.7071931 4 + 9 2.6271039 1 64 3.2191959 4 + 10 2.6678060 1 65 9.3097066 4 + 11 2.6775642 1 66 9.3828105 4 + 12 2.7071931 1 67 11.2762950 4 + 13 3.1351064 1 68 45.4966488 4 + 14 3.2191959 1 69 196.9413093 4 + 15 9.2855973 1 70 -1.1298614 5 + 16 9.3097066 1 71 -0.3207844 5 + 17 9.3828105 1 72 0.0146912 5 + 18 11.1671603 1 73 0.5761175 5 + 19 11.2762950 1 74 0.5845582 5 + 20 14.9552665 1 75 1.6198219 5 + 21 45.4095854 1 76 2.9503704 5 + 22 45.4966488 1 77 2.9769643 5 + 23 61.4299002 1 78 7.8808904 5 + 24 196.9006000 1 79 10.4268668 5 + 25 196.9413093 1 80 10.4772567 5 + 26 214.0066267 1 81 31.5305453 5 + 27 892.8422164 1 82 101.6590927 5 + 28 -1.0369596 2 83 101.6935642 5 + 29 -0.3093508 2 84 114.8619233 5 + 30 0.0378959 2 85 393.4723046 5 + 31 0.5782188 2 86 -0.1462962 6 + 32 0.5952774 2 87 0.6413996 6 + 33 1.6857317 2 88 2.6702400 6 + 34 2.9569799 2 89 2.6898430 6 + 35 3.0109220 2 90 3.1558799 6 + 36 7.9771087 2 91 9.2916130 6 + 37 10.4394118 2 92 9.3400212 6 + 38 10.5411641 2 93 11.1942888 6 + 39 31.6168847 2 94 45.4313584 6 + 40 101.6677104 2 95 196.9107964 6 + 41 101.7366577 2 96 -0.1462962 7 + 42 114.9153516 2 97 0.6413996 7 + 43 393.4968565 2 98 2.6702400 7 + 44 -1.0369596 3 99 2.6898430 7 + 45 -0.3093508 3 100 3.1558799 7 + 46 0.0378959 3 101 9.2916130 7 + 47 0.5782188 3 102 9.3400212 7 + 48 0.5952774 3 103 11.1942888 7 + 49 1.6857317 3 104 45.4313584 7 + 50 2.9569799 3 105 196.9107964 7 + 51 3.0109220 3 106 0.5845582 8 + 52 7.9771087 3 107 2.9769643 8 + 53 10.4394118 3 108 10.4772567 8 + 54 10.5411641 3 109 101.6935642 8 + 55 31.6168847 3 +------------------------------------------------------------------------ + -22.3135593822090 -2.66319781517204 -2.04365869052786 + -2.04365869052787 -0.433515833011697 -0.157417340080029 + -0.154031737149494 9.330068861630766E-002 0.580902849881469 + 0.592823348470764 2.54044049743694 2.65849824594123 + 2.66613067844291 2.68914087783218 3.03293568095371 + 3.05420030838439 9.24909221222079 9.26453762091426 + 9.31103640465873 11.0885557925295 11.1022870205139 + 14.8710440025573 45.3704262499050 45.4120988279421 + 61.3938896308282 196.890906911321 196.921013745602 + 213.995483877581 892.839357851801 -0.336151533770595 + -1.845923478499354E-002 0.573074865498843 0.585934123003725 + 1.53353542352036 2.92142469328844 2.94588310871623 + 7.82822340886238 10.3662384042367 10.4074341942411 + 31.5375869675173 101.638397298145 101.682743205577 + 114.887636139567 393.489589181698 -0.336151533770602 + -1.845923478499993E-002 0.573074865498854 0.585934123003729 + 1.53353542352037 2.92142469328842 2.94588310871622 + 7.82822340886219 10.3662384042366 10.4074341942410 + 31.5375869675172 101.638397298145 101.682743205577 + 114.887636139567 393.489589181698 -0.154031737149499 + 0.580902849881467 2.66613067844292 2.68914087783218 + 3.03293568095373 9.26453762091424 9.31103640465870 + 11.1022870205138 45.4120988279421 196.921013745601 + -1.22387928830457 -0.326193246987628 3.160587716134449E-003 + 0.571496726834449 0.577852962521564 1.58534263307555 + 2.91841394186780 2.93052977994594 7.83906016192961 + 10.3611210702320 10.3816324214374 31.5039551399139 + 101.632853636657 101.655027702379 114.851397944908 + 393.469340956884 -0.156641659800776 0.589636503963036 + 2.66040332674930 2.67570491834109 3.04842413006634 + 9.25295076770116 9.28388425201055 11.0918944562671 + 45.3808479441658 196.898445318057 -0.156641659800778 + 0.589636503963037 2.66040332674930 2.67570491834110 + 3.04842413006635 9.25295076770113 9.28388425201055 + 11.0918944562671 45.3808479441658 196.898445318057 + 0.577852962521559 2.93052977994593 10.3816324214374 + 101.655027702379 + -22.2108503083803 -2.29657502197134 -0.419442450976247 + -0.149819831922649 -0.135947006061403 0.123991662514026 + 0.630927463575811 0.672288627752580 2.62710389694127 + 2.66780595528567 2.67756420373890 2.70719312036919 + 3.13510643604073 3.21919589669263 9.28559727512248 + 9.30970658512004 9.38281048975197 11.1671603287365 + 11.2762950166856 14.9552664850647 45.4095853782068 + 45.4966487771268 61.4299002240682 196.900599992241 + 196.941309277185 214.006626730395 892.842216372042 + -1.03695962060877 -0.309350800191330 3.789589899473311E-002 + 0.578218833230046 0.595277370831327 1.68573169835727 + 2.95697986156021 3.01092199156556 7.97710872590534 + 10.4394117526460 10.5411640630926 31.6168847226448 + 101.667710393635 101.736657678992 114.915351581173 + 393.496856491793 -1.03695962060876 -0.309350800191327 + 3.789589899474793E-002 0.578218833230051 0.595277370831330 + 1.68573169835725 2.95697986156018 3.01092199156556 + 7.97710872590506 10.4394117526460 10.5411640630926 + 31.6168847226444 101.667710393635 101.736657678992 + 114.915351581173 393.496856491793 -0.135947006061407 + 0.672288627752583 2.67756420373891 2.70719312036920 + 3.21919589669266 9.30970658512005 9.38281048975197 + 11.2762950166856 45.4966487771267 196.941309277184 + -1.12986142399147 -0.320784395020839 1.469119860140432E-002 + 0.576117527898477 0.584558248925713 1.61982191682921 + 2.95037041348697 2.97696429011580 7.88089035332655 + 10.4268668378615 10.4772566763660 31.5305453131101 + 101.659092747597 101.693564236833 114.861923262661 + 393.472304581523 -0.146296229783433 0.641399602096719 + 2.67024000997149 2.68984298285714 3.15587993195071 + 9.29161303862747 9.34002116477747 11.1942888496424 + 45.4313584418780 196.910796378770 -0.146296229783429 + 0.641399602096717 2.67024000997149 2.68984298285715 + 3.15587993195071 9.29161303862743 9.34002116477748 + 11.1942888496424 45.4313584418779 196.910796378771 + 0.584558248925714 2.97696429011580 10.4772566763660 + 101.693564236833 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.82/ 410.46 seconds. +--executable xvtran finished with status 0 in 410.51 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 1969356 + PPPH 302440 + PPHH 12229 + PHPH 7919 + PHHH 710 + HHHH 22 + + TOTAL 2292676 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2123071 + PPPH 163200 + PPHH 3525 + PHPH 2724 + PHHH 150 + HHHH 6 + + TOTAL 2292676 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 4083738 + PPPH1H 314300 + PPPH2H 157140 + PPHH 12648 + PHPH1P 2628 + PHPH2P 8250 + PHHH1P 240 + PHHH2P 398 + HHHH 15 + + TOTAL 4579357 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.098992355517 a.u. + E2(AA) = -0.019303281764 a.u. + E2(BB) = -0.001175662105 a.u. + E2(AB) = -0.120484892520 a.u. + E2(SINGLE) = -0.004786636178 a.u. + E2(TOT) = -0.140963836389 a.u. + Total MP2 energy = -73.244742828084 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 61 9]-0.01031 [ 4 3 49 34]-0.01020 [ 3 2 87 70]-0.01005 +[ 4 2 97 70]-0.01005 [ 4 3 64 15]-0.00957 [ 3 2 90 70] 0.00845 +[ 4 2 100 70] 0.00845 [ 4 3 61 15] 0.00829 [ 4 3 64 9] 0.00829 +[ 4 3 49 31]-0.00707 [ 4 3 46 34]-0.00707 [ 3 2 34 11]-0.00612 +[ 4 2 49 11]-0.00612 [ 4 3 46 31]-0.00583 [ 4 3 61 7]-0.00556 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 4310 symmetry allowed elements): 0.0451118664. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 78 70] 0.00187 [ 2 1 36 28] 0.00183 [ 2 1 52 44] 0.00183 +[ 2 1 81 70]-0.00115 [ 2 1 55 44]-0.00112 [ 2 1 39 28]-0.00112 +[ 2 1 75 70] 0.00094 [ 2 1 49 44] 0.00092 [ 2 1 33 28] 0.00092 +[ 2 1 36 33] 0.00085 [ 2 1 52 49] 0.00085 [ 2 1 78 75] 0.00083 +[ 2 1 55 49]-0.00081 [ 2 1 39 33]-0.00081 [ 2 1 81 75]-0.00080 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0052521354. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 70 70]-0.06571 [ 3 2 87 70]-0.01934 [ 4 2 97 70]-0.01934 +[ 4 2 9 44] 0.01908 [ 3 2 61 44]-0.01908 [ 4 2 61 28]-0.01908 +[ 3 2 9 28]-0.01908 [ 3 2 90 70] 0.01665 [ 4 2 100 70] 0.01665 +[ 3 2 64 44] 0.01618 [ 3 2 15 28] 0.01618 [ 4 2 15 44]-0.01618 +[ 4 2 64 28] 0.01618 [ 4 2 49 9]-0.01062 [ 3 2 34 9]-0.01062 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12648 symmetry allowed elements): 0.1192033763. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.20/ 77.48 seconds. +--executable xintprc finished with status 0 in 77.56 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.145806138956 a.u. + transposing abij + The total correlation energy is -0.160985541758 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.28145487E-01. + Largest element of DIIS residual : -0.28145487E-01. + transposing abij + The total correlation energy is -0.165340863530 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14601156E-01. + Largest element of DIIS residual : -0.52064292E-02. + transposing abij + The total correlation energy is -0.168242867336 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28291239E-02. + Largest element of DIIS residual : -0.33775116E-03. + transposing abij + The total correlation energy is -0.168665729056 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.30780098E-03. + Largest element of DIIS residual : 0.82335389E-04. + transposing abij + The total correlation energy is -0.168708363547 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.18323757E-04. + Largest element of DIIS residual : 0.11458645E-04. + transposing abij + The total correlation energy is -0.168708588293 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.60618797E-05. + Largest element of DIIS residual : 0.25478616E-05. + transposing abij + The total correlation energy is -0.168710359103 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13125511E-05. + Largest element of DIIS residual : 0.76606961E-06. + transposing abij + The total correlation energy is -0.168710718637 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.45460456E-06. + Largest element of DIIS residual : 0.27620658E-06. + transposing abij + The total correlation energy is -0.168710838032 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.12104268E-06. + Largest element of DIIS residual : 0.85843233E-07. + transposing abij + The total correlation energy is -0.168710847360 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.11597853E-06. + Largest element of DIIS residual : 0.56310141E-07. + transposing abij + The total correlation energy is -0.168710868635 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.41674527E-07. + Largest element of DIIS residual : -0.97367826E-08. + transposing abij + The total correlation energy is -0.168710877802 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.43602437E-08. + Largest element of DIIS residual : 0.23370656E-08. + transposing abij + The total correlation energy is -0.168710879450 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.10117460E-07. + Largest element of DIIS residual : 0.17482703E-08. + transposing abij + The total correlation energy is -0.168710881000 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.40137706E-08. + Largest element of DIIS residual : 0.15248426E-08. + transposing abij + The total correlation energy is -0.168710881441 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.96258955E-09. + Largest element of DIIS residual : 0.52764596E-09. + transposing abij + The total correlation energy is -0.168710881617 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.12101535E-08. + Largest element of DIIS residual : -0.17074198E-09. + transposing abij + The total correlation energy is -0.168710881886 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.18293780E-08. + Largest element of DIIS residual : -0.62756319E-10. + transposing abij + The total correlation energy is -0.168710881724 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.19838248E-08. + Largest element of DIIS residual : 0.15427402E-10. + transposing abij + The total correlation energy is -0.168710881847 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.14566709E-09. + Largest element of DIIS residual : 0.16555779E-10. + transposing abij + The total correlation energy is -0.168710881870 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.15191168E-09. + Largest element of DIIS residual : 0.46033015E-11. + transposing abij + The total correlation energy is -0.168710881862 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.13535886E-09. + Largest element of DIIS residual : 0.46882234E-11. + transposing abij + The total correlation energy is -0.168710881867 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.57787639E-10. + Largest element of DIIS residual : 0.19395602E-11. + Amplitude equations converged in 22iterations. + The total correlation energy is -0.168710881869 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.01429 [ 2 5 ] 0.01341 [ 2 10 ] 0.00978 +[ 2 11 ] 0.00859 [ 2 16 ]-0.00852 [ 2 6 ]-0.00517 +[ 2 20 ] 0.00209 [ 3 34 ] 0.00181 [ 4 49 ] 0.00181 +[ 1 11 ] 0.00134 [ 3 31 ] 0.00108 [ 4 46 ] 0.00108 +[ 1 22 ]-0.00084 [ 1 8 ]-0.00080 [ 1 20 ] 0.00078 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 80 symmetry allowed elements): 0.0259327117. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 49 34]-0.01210 [ 4 3 61 9]-0.01083 [ 3 2 87 70]-0.01021 +[ 4 2 97 70]-0.01021 [ 4 3 64 15]-0.01003 [ 4 3 61 15] 0.00872 +[ 4 3 64 9] 0.00872 [ 4 3 49 31]-0.00859 [ 4 3 46 34]-0.00859 +[ 4 2 100 70] 0.00783 [ 3 2 90 70] 0.00783 [ 3 2 34 11]-0.00717 +[ 4 2 49 11]-0.00717 [ 4 3 46 31]-0.00708 [ 4 3 45 34]-0.00641 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 4310 symmetry allowed elements): 0.0491443513. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ]-0.02058 [ 2 13 ] 0.01623 [ 2 4 ] 0.01142 +[ 2 3 ]-0.00966 [ 2 6 ] 0.00961 [ 2 18 ]-0.00364 +[ 2 9 ]-0.00351 [ 1 9 ]-0.00079 [ 1 18 ]-0.00078 +[ 1 13 ] 0.00077 [ 1 20 ] 0.00057 [ 2 20 ]-0.00050 +[ 1 6 ] 0.00050 [ 1 7 ]-0.00040 [ 1 3 ]-0.00033 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 50 symmetry allowed elements): 0.0321191809. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 36 28] 0.00176 [ 2 1 52 44] 0.00176 [ 2 1 78 70] 0.00162 +[ 2 1 55 44]-0.00109 [ 2 1 39 28]-0.00109 [ 2 1 81 70]-0.00107 +[ 2 1 49 44] 0.00088 [ 2 1 33 28] 0.00088 [ 2 1 36 33] 0.00084 +[ 2 1 52 49] 0.00084 [ 2 1 78 75] 0.00083 [ 2 1 81 75]-0.00082 +[ 2 1 55 49]-0.00081 [ 2 1 39 33]-0.00081 [ 2 1 81 78]-0.00077 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0050148217. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 70 70]-0.12494 [ 3 2 87 70]-0.02574 [ 4 2 97 70]-0.02574 +[ 4 2 9 44] 0.02514 [ 3 2 61 44]-0.02514 [ 4 2 61 28]-0.02514 +[ 3 2 9 28]-0.02514 [ 4 2 100 70] 0.02000 [ 3 2 90 70] 0.02000 +[ 4 2 15 44]-0.01919 [ 3 2 64 44] 0.01919 [ 3 2 15 28] 0.01919 +[ 4 2 64 28] 0.01919 [ 2 2 70 72]-0.01855 [ 2 2 72 70]-0.01660 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12648 symmetry allowed elements): 0.1772880619. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.145806138956 -73.244798494474 DIIS + 1 -0.160985541758 -73.259977897276 DIIS + 2 -0.165340863530 -73.264333219048 DIIS + 3 -0.168242867336 -73.267235222854 DIIS + 4 -0.168665729056 -73.267658084573 DIIS + 5 -0.168708363547 -73.267700719064 DIIS + 6 -0.168708588293 -73.267700943810 DIIS + 7 -0.168710359103 -73.267702714620 DIIS + 8 -0.168710718637 -73.267703074154 DIIS + 9 -0.168710838032 -73.267703193549 DIIS + 10 -0.168710847360 -73.267703202877 DIIS + 11 -0.168710868635 -73.267703224152 DIIS + 12 -0.168710877802 -73.267703233319 DIIS + 13 -0.168710879450 -73.267703234967 DIIS + 14 -0.168710881000 -73.267703236517 DIIS + 15 -0.168710881441 -73.267703236959 DIIS + 16 -0.168710881617 -73.267703237135 DIIS + 17 -0.168710881886 -73.267703237403 DIIS + 18 -0.168710881724 -73.267703237241 DIIS + 19 -0.168710881847 -73.267703237364 DIIS + 20 -0.168710881870 -73.267703237387 DIIS + 21 -0.168710881862 -73.267703237379 DIIS + 22 -0.168710881869 -73.267703237387 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -73.09899235551745 a.u. + The correlation energy is -0.16871088186940 a.u. + The total energy is -73.26770323738685 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 168.51/ 200.15 seconds. +--executable xvcc finished with status 0 in 200.24 seconds (walltime). + The final electronic energy is -73.267703237386854 a.u. + This computation required 696.61 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 10:53:02 EDT 2024 + diff --git a/O++/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt b/O++/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..f728463 --- /dev/null +++ b/O++/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt @@ -0,0 +1,1332 @@ +Starting run at: Tue Mar 26 10:41:25 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra283 + Tue Mar 26 10:41:25 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 109 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 0.40 seconds. +--executable xjoda finished with status 0 in 0.46 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 16 9 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.9740000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 34.9000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 93.8810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 6.959000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 8 + 63.4200000000000 6.044000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.4750000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 42.7300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 126.140000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.9270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.5440000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.4830000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.04/ 0.04 SECONDS. + @TWOEL-I, 58779 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 458861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 269470 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 971729 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1758839. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3.80/ 4.03 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.86/ 4.24 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 4.28 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 109 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 27 + 2 16 + 3 16 + 4 10 + 5 16 + 6 10 + 7 10 + 8 4 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 654862 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 4 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.928993702653969 0.8763662935D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.833488742537881 0.7808672876D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.095511187369098 0.6585370405D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.098894141824573 0.6045720383D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.098990640035424 0.1459540271D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.098992298281274 0.1370135565D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.098992355420691 0.2039223426D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.098992355517510 0.1787160721D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.098992355517765 0.3831532163D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.098992355517751 0.4416287780D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.098992355517353 0.2537040356D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.098992355517410 0.1613702817D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.098992355517453 0.1773869940D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3135593822 -607.1828193680 Ag Ag (1) + 2 2 -2.6631978152 -72.4692968187 Ag Ag (1) + 3 44 -2.0436586905 -55.6107801667 u B3u (3) + 4 28 -2.0436586905 -55.6107801667 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 70 -1.2238792883 -33.3034485494 Au B1u (5) + 6 3 -0.4335158330 -11.7965655421 Ag Ag (1) + 7 45 -0.3361515338 -9.1471482659 u B3u (3) + 8 29 -0.3361515338 -9.1471482659 u B2u (2) + 9 71 -0.3261932470 -8.8761695063 Au B1u (5) + 10 4 -0.1574173401 -4.2835435947 Ag Ag (1) + 11 96 -0.1566416598 -4.2624362613 g B2g (7) + 12 86 -0.1566416598 -4.2624362613 g B3g (6) + 13 60 -0.1540317371 -4.1914166553 g B1g (4) + 14 5 -0.1540317371 -4.1914166553 g Ag (1) + 15 46 -0.0184592348 -0.5023013150 u B3u (3) + 16 30 -0.0184592348 -0.5023013150 u B2u (2) + 17 72 0.0031605877 0.0860039641 Au B1u (5) + 18 6 0.0933006886 2.5388408094 Ag Ag (1) + 19 73 0.5714967268 15.5512165457 Au B1u (5) + 20 31 0.5730748655 15.5941598820 u B2u (2) + 21 47 0.5730748655 15.5941598820 u B3u (3) + 22 106 0.5778529625 15.7241785120 u Au (8) + 23 74 0.5778529625 15.7241785120 u B1u (5) + 24 61 0.5809028499 15.8071701663 g B1g (4) + 25 7 0.5809028499 15.8071701663 g Ag (1) + 26 32 0.5859341230 15.9440780682 u B2u (2) + 27 48 0.5859341230 15.9440780682 u B3u (3) + 28 87 0.5896365040 16.0448249760 g B3g (6) + 29 97 0.5896365040 16.0448249760 g B2g (7) + 30 8 0.5928233485 16.1315434237 Ag Ag (1) + 31 33 1.5335354235 41.7296203669 u B2u (2) + 32 49 1.5335354235 41.7296203669 u B3u (3) + 33 75 1.5853426331 43.1393662090 Au B1u (5) + 34 9 2.5404404974 69.1289003806 Ag Ag (1) + 35 10 2.6584982459 72.3414150385 Ag Ag (1) + 36 88 2.6604033267 72.3932549228 g B3g (6) + 37 98 2.6604033267 72.3932549228 g B2g (7) + 38 11 2.6661306784 72.5491040856 g Ag (1) + 39 62 2.6661306784 72.5491040856 g B1g (4) + 40 89 2.6757049183 72.8096323982 g B3g (6) + 41 99 2.6757049183 72.8096323982 g B2g (7) + 42 12 2.6891408778 73.1752434433 g Ag (1) + 43 63 2.6891408778 73.1752434433 g B1g (4) + 44 76 2.9184139419 79.4140806921 Au B1u (5) + 45 50 2.9214246933 79.4960074033 u B3u (3) + 46 34 2.9214246933 79.4960074033 u B2u (2) + 47 107 2.9305297799 79.7437694072 u Au (8) + 48 77 2.9305297799 79.7437694072 u B1u (5) + 49 51 2.9458831087 80.1615547229 u B3u (3) + 50 35 2.9458831087 80.1615547229 u B2u (2) + 51 13 3.0329356810 82.5303756420 g Ag (1) + 52 64 3.0329356810 82.5303756420 g B1g (4) + 53 90 3.0484241301 82.9518377690 g B3g (6) + 54 100 3.0484241301 82.9518377690 g B2g (7) + 55 14 3.0542003084 83.1090155718 Ag Ag (1) + 56 52 7.8282234089 213.0167885194 u B3u (3) + 57 36 7.8282234089 213.0167885194 u B2u (2) + 58 78 7.8390601619 213.3116715619 Au B1u (5) + 59 15 9.2490922122 251.6805942887 Ag Ag (1) + 60 101 9.2529507677 251.7855909212 g B2g (7) + 61 91 9.2529507677 251.7855909212 g B3g (6) + 62 65 9.2645376209 252.1008852264 g B1g (4) + 63 16 9.2645376209 252.1008852264 g Ag (1) + 64 92 9.2838842520 252.6273338227 g B3g (6) + 65 102 9.2838842520 252.6273338227 g B2g (7) + 66 66 9.3110364047 253.3661814585 g B1g (4) + 67 17 9.3110364047 253.3661814585 g Ag (1) + 68 79 10.3611210702 281.9404378959 Au B1u (5) + 69 53 10.3662384042 282.0796876335 u B3u (3) + 70 37 10.3662384042 282.0796876335 u B2u (2) + 71 108 10.3816324214 282.4985801376 u Au (8) + 72 80 10.3816324214 282.4985801376 u B1u (5) + 73 54 10.4074341942 283.2006820698 u B3u (3) + 74 38 10.4074341942 283.2006820698 u B2u (2) + 75 18 11.0885557925 301.7349430228 Ag Ag (1) + 76 93 11.0918944563 301.8257926818 g B3g (6) + 77 103 11.0918944563 301.8257926818 g B2g (7) + 78 67 11.1022870205 302.1085887320 g B1g (4) + 79 19 11.1022870205 302.1085887320 g Ag (1) + 80 20 14.8710440026 404.6616799119 Ag Ag (1) + 81 81 31.5039551399 857.2662019286 Au B1u (5) + 82 55 31.5375869675 858.1813704840 u B3u (3) + 83 39 31.5375869675 858.1813704840 u B2u (2) + 84 21 45.3704262499 1234.5920637076 Ag Ag (1) + 85 104 45.3808479442 1234.8756524258 g B2g (7) + 86 94 45.3808479442 1234.8756524258 g B3g (6) + 87 22 45.4120988279 1235.7260322058 g Ag (1) + 88 68 45.4120988279 1235.7260322058 g B1g (4) + 89 23 61.3938896308 1670.6126691618 Ag Ag (1) + 90 82 101.6328536367 2765.5705463432 Au B1u (5) + 91 56 101.6383972981 2765.7213970413 u B3u (3) + 92 40 101.6383972981 2765.7213970413 u B2u (2) + 93 109 101.6550277024 2766.1739333470 u Au (8) + 94 83 101.6550277024 2766.1739333471 u B1u (5) + 95 41 101.6827432056 2766.9281105307 u B2u (2) + 96 57 101.6827432056 2766.9281105307 u B3u (3) + 97 84 114.8513979449 3125.2654235049 Au B1u (5) + 98 42 114.8876361396 3126.2515149135 u B2u (2) + 99 58 114.8876361396 3126.2515149135 u B3u (3) + 100 24 196.8909069113 5357.6739559377 Ag Ag (1) + 101 105 196.8984453181 5357.8790864136 g B3g (7) + 102 95 196.8984453181 5357.8790864136 g B2g (6) + 103 69 196.9210137456 5358.4932045482 g B1g (4) + 104 25 196.9210137456 5358.4932045483 g Ag (1) + 105 26 213.9954838776 5823.1131576614 Ag Ag (1) + 106 85 393.4693409569 10706.8450929231 Au B1u (5) + 107 59 393.4895891817 10707.3960751317 u B3u (3) + 108 43 393.4895891817 10707.3960751317 u B2u (2) + 109 27 892.8393578518 24295.3940811151 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2108503084 -604.3879633813 Ag Ag (1) + 2 2 -2.2965750220 -62.4929834297 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 70 -1.1298614240 -30.7450923971 Au B1u (5) + 4 28 -1.0369596206 -28.2171058067 u B2u (2) + 5 44 -1.0369596206 -28.2171058067 u B3u (3) + 6 3 -0.4194424510 -11.4136093478 Ag Ag (1) + 7 71 -0.3207843950 -8.7289871616 Au B1u (5) + 8 29 -0.3093508002 -8.4178632291 u B2u (2) + 9 45 -0.3093508002 -8.4178632291 u B3u (3) + 10 4 -0.1498198319 -4.0768048874 Ag Ag (1) + 11 86 -0.1462962298 -3.9809227986 g B3g (6) + 12 96 -0.1462962298 -3.9809227986 g B2g (7) + 13 60 -0.1359470061 -3.6993061040 g B1g (4) + 14 5 -0.1359470061 -3.6993061040 g Ag (1) + 15 72 0.0146911986 0.3997678377 Au B1u (5) + 16 30 0.0378958990 1.0311998368 u B2u (2) + 17 46 0.0378958990 1.0311998368 u B3u (3) + 18 6 0.1239916625 3.3739846671 Ag Ag (1) + 19 73 0.5761175279 15.6769549351 Au B1u (5) + 20 31 0.5782188332 15.7341343601 u B2u (2) + 21 47 0.5782188332 15.7341343601 u B3u (3) + 22 74 0.5845582489 15.9066386312 u B1u (5) + 23 106 0.5845582489 15.9066386312 u Au (8) + 24 32 0.5952773708 16.1983207670 u B2u (2) + 25 48 0.5952773708 16.1983207670 u B3u (3) + 26 7 0.6309274636 17.1684091090 Ag Ag (1) + 27 97 0.6413996021 17.4533704853 g B2g (7) + 28 87 0.6413996021 17.4533704853 g B3g (6) + 29 8 0.6722886278 18.2939036052 g Ag (1) + 30 61 0.6722886278 18.2939036052 g B1g (4) + 31 75 1.6198219168 44.0775952186 Au B1u (5) + 32 49 1.6857316984 45.8710915535 u B3u (3) + 33 33 1.6857316984 45.8710915535 u B2u (2) + 34 9 2.6271038969 71.4871313713 Ag Ag (1) + 35 10 2.6678059553 72.5946906861 Ag Ag (1) + 36 98 2.6702400100 72.6609246814 g B2g (7) + 37 88 2.6702400100 72.6609246814 g B3g (6) + 38 11 2.6775642037 72.8602261261 g Ag (1) + 39 62 2.6775642037 72.8602261261 g B1g (4) + 40 89 2.6898429829 73.1943486923 g B3g (6) + 41 99 2.6898429829 73.1943486923 g B2g (7) + 42 12 2.7071931204 73.6664699362 g Ag (1) + 43 63 2.7071931204 73.6664699362 g B1g (4) + 44 76 2.9503704135 80.2836604934 Au B1u (5) + 45 50 2.9569798616 80.4635127190 u B3u (3) + 46 34 2.9569798616 80.4635127190 u B2u (2) + 47 107 2.9769642901 81.0073166664 u Au (8) + 48 77 2.9769642901 81.0073166664 u B1u (5) + 49 35 3.0109219916 81.9313527000 u B2u (2) + 50 51 3.0109219916 81.9313527000 u B3u (3) + 51 13 3.1351064360 85.3105832309 Ag Ag (1) + 52 100 3.1558799320 85.8758587927 g B2g (7) + 53 90 3.1558799320 85.8758587927 g B3g (6) + 54 14 3.2191958967 87.5987737846 g Ag (1) + 55 64 3.2191958967 87.5987737846 g B1g (4) + 56 78 7.8808903533 214.4499289377 Au B1u (5) + 57 52 7.9771087259 217.0681639641 u B3u (3) + 58 36 7.9771087259 217.0681639641 u B2u (2) + 59 15 9.2855972751 252.6739475514 Ag Ag (1) + 60 101 9.2916130386 252.8376447985 g B2g (7) + 61 91 9.2916130386 252.8376447985 g B3g (6) + 62 16 9.3097065851 253.3299952292 g Ag (1) + 63 65 9.3097065851 253.3299952292 g B1g (4) + 64 92 9.3400211648 254.1548968789 g B3g (6) + 65 102 9.3400211648 254.1548968789 g B2g (7) + 66 66 9.3828104898 255.3192536062 g B1g (4) + 67 17 9.3828104898 255.3192536062 g Ag (1) + 68 79 10.4268668379 283.7294711858 Au B1u (5) + 69 53 10.4394117526 284.0708356717 u B3u (3) + 70 37 10.4394117526 284.0708356717 u B2u (2) + 71 108 10.4772566764 285.1006484008 u Au (8) + 72 80 10.4772566764 285.1006484008 u B1u (5) + 73 54 10.5411640631 286.8396568031 u B3u (3) + 74 38 10.5411640631 286.8396568031 u B2u (2) + 75 18 11.1671603287 303.8738811945 Ag Ag (1) + 76 93 11.1942888496 304.6120857780 g B3g (6) + 77 103 11.1942888496 304.6120857780 g B2g (7) + 78 67 11.2762950167 306.8435870305 g B1g (4) + 79 19 11.2762950167 306.8435870305 g Ag (1) + 80 20 14.9552664851 406.9534901743 Ag Ag (1) + 81 81 31.5305453131 857.9897573261 Au B1u (5) + 82 55 31.6168847226 860.3391721015 u B3u (3) + 83 39 31.6168847226 860.3391721015 u B2u (2) + 84 21 45.4095853782 1235.6576377614 Ag Ag (1) + 85 104 45.4313584419 1236.2501129448 g B2g (7) + 86 94 45.4313584419 1236.2501129448 g B3g (6) + 87 68 45.4966487771 1238.0267532895 g B1g (4) + 88 22 45.4966487771 1238.0267532895 g Ag (1) + 89 23 61.4299002241 1671.5925672209 Ag Ag (1) + 90 82 101.6590927476 2766.2845488510 Au B1u (5) + 91 40 101.6677103936 2766.5190469214 u B2u (2) + 92 56 101.6677103936 2766.5190469214 u B3u (3) + 93 109 101.6935642368 2767.2225657610 u Au (8) + 94 83 101.6935642368 2767.2225657610 u B1u (5) + 95 41 101.7366576790 2768.3951979376 u B2u (2) + 96 57 101.7366576790 2768.3951979376 u B3u (3) + 97 84 114.8619232627 3125.5518319616 Au B1u (5) + 98 42 114.9153515812 3127.0056904211 u B2u (2) + 99 58 114.9153515812 3127.0056904211 u B3u (3) + 100 24 196.9005999922 5357.9377180789 Ag Ag (1) + 101 95 196.9107963788 5358.2151758621 g B3g (6) + 102 105 196.9107963788 5358.2151758621 g B2g (7) + 103 69 196.9413092772 5359.0454740394 g B1g (4) + 104 25 196.9413092772 5359.0454740395 g Ag (1) + 105 26 214.0066267304 5823.4163701015 Ag Ag (1) + 106 85 393.4723045815 10706.9257372494 Au B1u (5) + 107 59 393.4968564918 10707.5938286929 u B3u (3) + 108 43 393.4968564918 10707.5938286930 u B2u (2) + 109 27 892.8422163720 24295.4718654054 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.46/ 1.49 seconds. +--executable xvscf finished with status 0 in 1.52 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 58779 AO integrals were read. + 104254 MO integrals (Spin case AAAA) were written to HF2AA. + 104254 MO integrals (Spin case BBBB) were written to HF2BB. + 207547 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 269470 AO integrals were read. + 357987 MO integrals (Spin case AAAA) were written to HF2AA. + 357987 MO integrals (Spin case BBBB) were written to HF2BB. + 715974 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 458861 AO integrals were read. + 634683 MO integrals (Spin case AAAA) were written to HF2AA. + 634683 MO integrals (Spin case BBBB) were written to HF2BB. + 1264332 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 971729 AO integrals were read. + 1195752 MO integrals (Spin case AAAA) were written to HF2AA. + 1195752 MO integrals (Spin case BBBB) were written to HF2BB. + 2391504 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.3135594 1 56 101.6383973 3 + 2 -2.6631978 1 57 101.6827432 3 + 3 -2.0436587 2 58 114.8876361 3 + 4 -2.0436587 3 59 393.4895892 3 + 5 -0.4335158 1 60 -0.1540317 4 + 6 -0.1574173 1 61 0.5809028 4 + 7 -0.1540317 1 62 2.6661307 4 + 8 0.0933007 1 63 2.6891409 4 + 9 0.5809028 1 64 3.0329357 4 + 10 0.5928233 1 65 9.2645376 4 + 11 2.5404405 1 66 9.3110364 4 + 12 2.6584982 1 67 11.1022870 4 + 13 2.6661307 1 68 45.4120988 4 + 14 2.6891409 1 69 196.9210137 4 + 15 3.0329357 1 70 -1.2238793 5 + 16 3.0542003 1 71 -0.3261932 5 + 17 9.2490922 1 72 0.0031606 5 + 18 9.2645376 1 73 0.5714967 5 + 19 9.3110364 1 74 0.5778530 5 + 20 11.0885558 1 75 1.5853426 5 + 21 11.1022870 1 76 2.9184139 5 + 22 14.8710440 1 77 2.9305298 5 + 23 45.3704262 1 78 7.8390602 5 + 24 45.4120988 1 79 10.3611211 5 + 25 61.3938896 1 80 10.3816324 5 + 26 196.8909069 1 81 31.5039551 5 + 27 196.9210137 1 82 101.6328536 5 + 28 213.9954839 1 83 101.6550277 5 + 29 892.8393579 1 84 114.8513979 5 + 30 -0.3361515 2 85 393.4693410 5 + 31 -0.0184592 2 86 -0.1566417 6 + 32 0.5730749 2 87 0.5896365 6 + 33 0.5859341 2 88 2.6604033 6 + 34 1.5335354 2 89 2.6757049 6 + 35 2.9214247 2 90 3.0484241 6 + 36 2.9458831 2 91 9.2529508 6 + 37 7.8282234 2 92 9.2838843 6 + 38 10.3662384 2 93 11.0918945 6 + 39 10.4074342 2 94 45.3808479 6 + 40 31.5375870 2 95 196.8984453 6 + 41 101.6383973 2 96 -0.1566417 7 + 42 101.6827432 2 97 0.5896365 7 + 43 114.8876361 2 98 2.6604033 7 + 44 393.4895892 2 99 2.6757049 7 + 45 -0.3361515 3 100 3.0484241 7 + 46 -0.0184592 3 101 9.2529508 7 + 47 0.5730749 3 102 9.2838843 7 + 48 0.5859341 3 103 11.0918945 7 + 49 1.5335354 3 104 45.3808479 7 + 50 2.9214247 3 105 196.8984453 7 + 51 2.9458831 3 106 0.5778530 8 + 52 7.8282234 3 107 2.9305298 8 + 53 10.3662384 3 108 10.3816324 8 + 54 10.4074342 3 109 101.6550277 8 + 55 31.5375870 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.2108503 1 56 101.6677104 3 + 2 -2.2965750 1 57 101.7366577 3 + 3 -0.4194425 1 58 114.9153516 3 + 4 -0.1498198 1 59 393.4968565 3 + 5 -0.1359470 1 60 -0.1359470 4 + 6 0.1239917 1 61 0.6722886 4 + 7 0.6309275 1 62 2.6775642 4 + 8 0.6722886 1 63 2.7071931 4 + 9 2.6271039 1 64 3.2191959 4 + 10 2.6678060 1 65 9.3097066 4 + 11 2.6775642 1 66 9.3828105 4 + 12 2.7071931 1 67 11.2762950 4 + 13 3.1351064 1 68 45.4966488 4 + 14 3.2191959 1 69 196.9413093 4 + 15 9.2855973 1 70 -1.1298614 5 + 16 9.3097066 1 71 -0.3207844 5 + 17 9.3828105 1 72 0.0146912 5 + 18 11.1671603 1 73 0.5761175 5 + 19 11.2762950 1 74 0.5845582 5 + 20 14.9552665 1 75 1.6198219 5 + 21 45.4095854 1 76 2.9503704 5 + 22 45.4966488 1 77 2.9769643 5 + 23 61.4299002 1 78 7.8808904 5 + 24 196.9006000 1 79 10.4268668 5 + 25 196.9413093 1 80 10.4772567 5 + 26 214.0066267 1 81 31.5305453 5 + 27 892.8422164 1 82 101.6590927 5 + 28 -1.0369596 2 83 101.6935642 5 + 29 -0.3093508 2 84 114.8619233 5 + 30 0.0378959 2 85 393.4723046 5 + 31 0.5782188 2 86 -0.1462962 6 + 32 0.5952774 2 87 0.6413996 6 + 33 1.6857317 2 88 2.6702400 6 + 34 2.9569799 2 89 2.6898430 6 + 35 3.0109220 2 90 3.1558799 6 + 36 7.9771087 2 91 9.2916130 6 + 37 10.4394118 2 92 9.3400212 6 + 38 10.5411641 2 93 11.1942888 6 + 39 31.6168847 2 94 45.4313584 6 + 40 101.6677104 2 95 196.9107964 6 + 41 101.7366577 2 96 -0.1462962 7 + 42 114.9153516 2 97 0.6413996 7 + 43 393.4968565 2 98 2.6702400 7 + 44 -1.0369596 3 99 2.6898430 7 + 45 -0.3093508 3 100 3.1558799 7 + 46 0.0378959 3 101 9.2916130 7 + 47 0.5782188 3 102 9.3400212 7 + 48 0.5952774 3 103 11.1942888 7 + 49 1.6857317 3 104 45.4313584 7 + 50 2.9569799 3 105 196.9107964 7 + 51 3.0109220 3 106 0.5845582 8 + 52 7.9771087 3 107 2.9769643 8 + 53 10.4394118 3 108 10.4772567 8 + 54 10.5411641 3 109 101.6935642 8 + 55 31.6168847 3 +------------------------------------------------------------------------ + -22.3135593822090 -2.66319781517204 -2.04365869052786 + -2.04365869052787 -0.433515833011697 -0.157417340080029 + -0.154031737149494 9.330068861630766E-002 0.580902849881469 + 0.592823348470764 2.54044049743694 2.65849824594123 + 2.66613067844291 2.68914087783218 3.03293568095371 + 3.05420030838439 9.24909221222079 9.26453762091426 + 9.31103640465873 11.0885557925295 11.1022870205139 + 14.8710440025573 45.3704262499050 45.4120988279421 + 61.3938896308282 196.890906911321 196.921013745602 + 213.995483877581 892.839357851801 -0.336151533770595 + -1.845923478499354E-002 0.573074865498843 0.585934123003725 + 1.53353542352036 2.92142469328844 2.94588310871623 + 7.82822340886238 10.3662384042367 10.4074341942411 + 31.5375869675173 101.638397298145 101.682743205577 + 114.887636139567 393.489589181698 -0.336151533770602 + -1.845923478499993E-002 0.573074865498854 0.585934123003729 + 1.53353542352037 2.92142469328842 2.94588310871622 + 7.82822340886219 10.3662384042366 10.4074341942410 + 31.5375869675172 101.638397298145 101.682743205577 + 114.887636139567 393.489589181698 -0.154031737149499 + 0.580902849881467 2.66613067844292 2.68914087783218 + 3.03293568095373 9.26453762091424 9.31103640465870 + 11.1022870205138 45.4120988279421 196.921013745601 + -1.22387928830457 -0.326193246987628 3.160587716134449E-003 + 0.571496726834449 0.577852962521564 1.58534263307555 + 2.91841394186780 2.93052977994594 7.83906016192961 + 10.3611210702320 10.3816324214374 31.5039551399139 + 101.632853636657 101.655027702379 114.851397944908 + 393.469340956884 -0.156641659800776 0.589636503963036 + 2.66040332674930 2.67570491834109 3.04842413006634 + 9.25295076770116 9.28388425201055 11.0918944562671 + 45.3808479441658 196.898445318057 -0.156641659800778 + 0.589636503963037 2.66040332674930 2.67570491834110 + 3.04842413006635 9.25295076770113 9.28388425201055 + 11.0918944562671 45.3808479441658 196.898445318057 + 0.577852962521559 2.93052977994593 10.3816324214374 + 101.655027702379 + -22.2108503083803 -2.29657502197134 -0.419442450976247 + -0.149819831922649 -0.135947006061403 0.123991662514026 + 0.630927463575811 0.672288627752580 2.62710389694127 + 2.66780595528567 2.67756420373890 2.70719312036919 + 3.13510643604073 3.21919589669263 9.28559727512248 + 9.30970658512004 9.38281048975197 11.1671603287365 + 11.2762950166856 14.9552664850647 45.4095853782068 + 45.4966487771268 61.4299002240682 196.900599992241 + 196.941309277185 214.006626730395 892.842216372042 + -1.03695962060877 -0.309350800191330 3.789589899473311E-002 + 0.578218833230046 0.595277370831327 1.68573169835727 + 2.95697986156021 3.01092199156556 7.97710872590534 + 10.4394117526460 10.5411640630926 31.6168847226448 + 101.667710393635 101.736657678992 114.915351581173 + 393.496856491793 -1.03695962060876 -0.309350800191327 + 3.789589899474793E-002 0.578218833230051 0.595277370831330 + 1.68573169835725 2.95697986156018 3.01092199156556 + 7.97710872590506 10.4394117526460 10.5411640630926 + 31.6168847226444 101.667710393635 101.736657678992 + 114.915351581173 393.496856491793 -0.135947006061407 + 0.672288627752583 2.67756420373891 2.70719312036920 + 3.21919589669266 9.30970658512005 9.38281048975197 + 11.2762950166856 45.4966487771267 196.941309277184 + -1.12986142399147 -0.320784395020839 1.469119860140432E-002 + 0.576117527898477 0.584558248925713 1.61982191682921 + 2.95037041348697 2.97696429011580 7.88089035332655 + 10.4268668378615 10.4772566763660 31.5305453131101 + 101.659092747597 101.693564236833 114.861923262661 + 393.472304581523 -0.146296229783433 0.641399602096719 + 2.67024000997149 2.68984298285714 3.15587993195071 + 9.29161303862747 9.34002116477747 11.1942888496424 + 45.4313584418780 196.910796378770 -0.146296229783429 + 0.641399602096717 2.67024000997149 2.68984298285715 + 3.15587993195071 9.29161303862743 9.34002116477748 + 11.1942888496424 45.4313584418779 196.910796378771 + 0.584558248925714 2.97696429011580 10.4772566763660 + 101.693564236833 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.63/ 180.65 seconds. +--executable xvtran finished with status 0 in 180.69 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 1969356 + PPPH 302440 + PPHH 12229 + PHPH 7919 + PHHH 710 + HHHH 22 + + TOTAL 2292676 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2123071 + PPPH 163200 + PPHH 3525 + PHPH 2724 + PHHH 150 + HHHH 6 + + TOTAL 2292676 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 4083738 + PPPH1H 314300 + PPPH2H 157140 + PPHH 12648 + PHPH1P 2628 + PHPH2P 8250 + PHHH1P 240 + PHHH2P 398 + HHHH 15 + + TOTAL 4579357 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.098992355517 a.u. + E2(AA) = -0.019303281764 a.u. + E2(BB) = -0.001175662105 a.u. + E2(AB) = -0.120484892520 a.u. + E2(SINGLE) = -0.004786636178 a.u. + E2(TOT) = -0.140963836389 a.u. + Total MP2 energy = -73.244742828084 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 61 9]-0.01031 [ 4 3 49 34]-0.01020 [ 3 2 87 70]-0.01005 +[ 4 2 97 70]-0.01005 [ 4 3 64 15]-0.00957 [ 3 2 90 70] 0.00845 +[ 4 2 100 70] 0.00845 [ 4 3 61 15] 0.00829 [ 4 3 64 9] 0.00829 +[ 4 3 49 31]-0.00707 [ 4 3 46 34]-0.00707 [ 3 2 34 11]-0.00612 +[ 4 2 49 11]-0.00612 [ 4 3 46 31]-0.00583 [ 4 3 61 7]-0.00556 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 4310 symmetry allowed elements): 0.0451118664. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 78 70] 0.00187 [ 2 1 36 28] 0.00183 [ 2 1 52 44] 0.00183 +[ 2 1 81 70]-0.00115 [ 2 1 55 44]-0.00112 [ 2 1 39 28]-0.00112 +[ 2 1 75 70] 0.00094 [ 2 1 49 44] 0.00092 [ 2 1 33 28] 0.00092 +[ 2 1 36 33] 0.00085 [ 2 1 52 49] 0.00085 [ 2 1 78 75] 0.00083 +[ 2 1 55 49]-0.00081 [ 2 1 39 33]-0.00081 [ 2 1 81 75]-0.00080 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0052521354. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 70 70]-0.06571 [ 3 2 87 70]-0.01934 [ 4 2 97 70]-0.01934 +[ 4 2 9 44] 0.01908 [ 3 2 61 44]-0.01908 [ 4 2 61 28]-0.01908 +[ 3 2 9 28]-0.01908 [ 3 2 90 70] 0.01665 [ 4 2 100 70] 0.01665 +[ 3 2 64 44] 0.01618 [ 3 2 15 28] 0.01618 [ 4 2 15 44]-0.01618 +[ 4 2 64 28] 0.01618 [ 4 2 49 9]-0.01062 [ 3 2 34 9]-0.01062 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12648 symmetry allowed elements): 0.1192033763. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.00/ 51.54 seconds. +--executable xintprc finished with status 0 in 51.61 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.145806138956 a.u. + The total correlation energy is -0.159865057675 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.26675102E-01. + Largest element of DIIS residual : -0.26675102E-01. + The total correlation energy is -0.163723550466 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13362609E-01. + Largest element of DIIS residual : -0.46335502E-02. + The total correlation energy is -0.166169171453 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.25068874E-02. + Largest element of DIIS residual : -0.29357312E-03. + The total correlation energy is -0.166505404083 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20226992E-03. + Largest element of DIIS residual : 0.69080587E-04. + The total correlation energy is -0.166517116699 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.16163040E-04. + Largest element of DIIS residual : 0.10367178E-04. + The total correlation energy is -0.166515564763 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.40862129E-05. + Largest element of DIIS residual : 0.22815324E-05. + The total correlation energy is -0.166515897456 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.12293832E-05. + Largest element of DIIS residual : 0.71249847E-06. + The total correlation energy is -0.166515910831 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.30542892E-06. + Largest element of DIIS residual : 0.10562371E-06. + The total correlation energy is -0.166515896058 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.63595614E-07. + Largest element of DIIS residual : 0.44648513E-07. + The total correlation energy is -0.166515887472 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.22676862E-07. + Largest element of DIIS residual : 0.11052851E-07. + The total correlation energy is -0.166515885007 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.60551249E-08. + Largest element of DIIS residual : 0.21304402E-08. + The total correlation energy is -0.166515884419 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.11278204E-08. + Largest element of DIIS residual : 0.33282690E-09. + The total correlation energy is -0.166515884310 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.18586190E-09. + Largest element of DIIS residual : -0.10583439E-09. + The total correlation energy is -0.166515884286 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.38592848E-10. + Largest element of DIIS residual : -0.29352259E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.166515884281 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.01419 [ 2 5 ] 0.01329 [ 2 10 ] 0.00969 +[ 2 11 ] 0.00857 [ 2 16 ]-0.00852 [ 2 6 ]-0.00509 +[ 2 20 ] 0.00211 [ 3 34 ] 0.00198 [ 4 49 ] 0.00198 +[ 1 11 ] 0.00135 [ 3 31 ] 0.00127 [ 4 46 ] 0.00127 +[ 1 22 ]-0.00084 [ 4 45 ] 0.00081 [ 3 30 ] 0.00081 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 80 symmetry allowed elements): 0.0258054739. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 49 34]-0.01193 [ 4 3 61 9]-0.01054 [ 4 3 64 15]-0.00990 +[ 3 2 87 70]-0.00984 [ 4 2 97 70]-0.00984 [ 4 3 61 15] 0.00858 +[ 4 3 64 9] 0.00858 [ 4 3 49 31]-0.00844 [ 4 3 46 34]-0.00844 +[ 4 2 100 70] 0.00760 [ 3 2 90 70] 0.00760 [ 3 2 34 11]-0.00707 +[ 4 2 49 11]-0.00707 [ 4 3 46 31]-0.00689 [ 4 3 45 34]-0.00628 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 4310 symmetry allowed elements): 0.0481171380. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ]-0.02051 [ 2 13 ] 0.01615 [ 2 4 ] 0.01139 +[ 2 3 ]-0.00962 [ 2 6 ] 0.00957 [ 2 18 ]-0.00362 +[ 2 9 ]-0.00348 [ 1 9 ]-0.00079 [ 1 18 ]-0.00078 +[ 1 13 ] 0.00077 [ 1 20 ] 0.00057 [ 2 20 ]-0.00051 +[ 1 6 ] 0.00050 [ 1 7 ]-0.00040 [ 1 3 ]-0.00033 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 50 symmetry allowed elements): 0.0319992581. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 36 28] 0.00175 [ 2 1 52 44] 0.00175 [ 2 1 78 70] 0.00162 +[ 2 1 55 44]-0.00109 [ 2 1 39 28]-0.00109 [ 2 1 81 70]-0.00107 +[ 2 1 49 44] 0.00087 [ 2 1 33 28] 0.00087 [ 2 1 36 33] 0.00083 +[ 2 1 52 49] 0.00083 [ 2 1 78 75] 0.00083 [ 2 1 81 75]-0.00081 +[ 2 1 55 49]-0.00081 [ 2 1 39 33]-0.00081 [ 2 1 81 78]-0.00076 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0049964923. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 70 70]-0.11983 [ 3 2 87 70]-0.02512 [ 4 2 97 70]-0.02512 +[ 4 2 9 44] 0.02455 [ 3 2 61 44]-0.02455 [ 4 2 61 28]-0.02455 +[ 3 2 9 28]-0.02455 [ 4 2 100 70] 0.01973 [ 3 2 90 70] 0.01973 +[ 4 2 15 44]-0.01894 [ 3 2 64 44] 0.01894 [ 4 2 64 28] 0.01894 +[ 3 2 15 28] 0.01894 [ 2 2 70 72]-0.01780 [ 2 2 72 70]-0.01602 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 12648 symmetry allowed elements): 0.1720330459. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.145806138956 -73.244798494474 DIIS + 1 -0.159865057675 -73.258857413193 DIIS + 2 -0.163723550466 -73.262715905984 DIIS + 3 -0.166169171453 -73.265161526970 DIIS + 4 -0.166505404083 -73.265497759601 DIIS + 5 -0.166517116699 -73.265509472216 DIIS + 6 -0.166515564763 -73.265507920280 DIIS + 7 -0.166515897456 -73.265508252973 DIIS + 8 -0.166515910831 -73.265508266348 DIIS + 9 -0.166515896058 -73.265508251575 DIIS + 10 -0.166515887472 -73.265508242989 DIIS + 11 -0.166515885007 -73.265508240524 DIIS + 12 -0.166515884419 -73.265508239937 DIIS + 13 -0.166515884310 -73.265508239827 DIIS + 14 -0.166515884281 -73.265508239799 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000025035196971 + @TRPS2-I, E4ST B 0.000005090314310 + E(CCSD) = -73.265508239799 + E(CCSD(T)) = -73.267462703690 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.61/ 1.65 seconds. +--executable xvcc finished with status 0 in 1.68 seconds (walltime). + The final electronic energy is -73.267462703690285 a.u. + This computation required 240.35 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 10:45:25 EDT 2024 + diff --git a/O++/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt b/O++/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..7ffe35c --- /dev/null +++ b/O++/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt @@ -0,0 +1,1177 @@ +Starting run at: Tue Mar 26 10:27:28 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra777 + Tue Mar 26 10:27:29 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 0.33 seconds. +--executable xjoda finished with status 0 in 0.45 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.84500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 21.0320000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 15.1590000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.4370000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.8580000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.02 SECONDS. + @TWOEL-I, 7264 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48325 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30317 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.20/ 0.21 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 0.25 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.32 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -70.043882510123765 0.5407590638D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.852442220138272 0.4492029033D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.091564470150900 0.7452919934D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.094653498125197 0.3684375185D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.094744771785344 0.1798964264D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.094746859666230 0.1370406466D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.094746923157516 0.2490225962D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.094746923273092 0.1226349412D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.094746923273874 0.1478156613D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.094746923273533 0.7838418892D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.094746923273490 0.8076053382D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.094746923273604 0.4562537015D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.094746923273519 0.3299449602D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3136506956 -607.1853041325 Ag Ag (1) + 2 2 -2.6634600021 -72.4764312873 Ag Ag (1) + 3 16 -2.0425016740 -55.5792961459 u B2u (2) + 4 26 -2.0425016740 -55.5792961459 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 40 -1.2233699135 -33.2895877552 Au B1u (5) + 6 3 -0.4328617267 -11.7787664032 Ag Ag (1) + 7 27 -0.3354902872 -9.1291548319 u B3u (3) + 8 17 -0.3354902872 -9.1291548319 u B2u (2) + 9 41 -0.3254279864 -8.8553457071 Au B1u (5) + 10 4 -0.0848067777 -2.3077097435 Ag Ag (1) + 11 54 -0.0842174531 -2.2916734062 g B2g (7) + 12 50 -0.0842174531 -2.2916734062 g B3g (6) + 13 36 -0.0824135364 -2.2425863353 g B1g (4) + 14 5 -0.0824135364 -2.2425863353 g Ag (1) + 15 28 0.0731615165 1.9908260765 u B3u (3) + 16 18 0.0731615165 1.9908260765 u B2u (2) + 17 42 0.1047439027 2.8502264961 Au B1u (5) + 18 6 0.2228941126 6.0652571548 Ag Ag (1) + 19 7 1.0343865497 28.1470889876 g Ag (1) + 20 37 1.0343865497 28.1470889876 g B1g (4) + 21 51 1.0502484064 28.5787120528 g B3g (6) + 22 55 1.0502484064 28.5787120528 g B2g (7) + 23 8 1.0557482006 28.7283690614 Ag Ag (1) + 24 43 1.1155944488 30.3568682650 Au B1u (5) + 25 19 1.1178895650 30.4193215517 u B2u (2) + 26 29 1.1178895650 30.4193215517 u B3u (3) + 27 58 1.1248093593 30.6076187277 u Au (8) + 28 44 1.1248093593 30.6076187277 u B1u (5) + 29 30 1.1364484331 30.9243340283 u B3u (3) + 30 20 1.1364484331 30.9243340283 u B2u (2) + 31 31 2.6658788152 72.5422505374 u B3u (3) + 32 21 2.6658788152 72.5422505374 u B2u (2) + 33 45 2.7306424100 74.3045575474 Au B1u (5) + 34 9 3.8267583941 104.1313898399 Ag Ag (1) + 35 46 5.1314180552 139.6329840868 Au B1u (5) + 36 22 5.1351278444 139.7339325831 u B2u (2) + 37 32 5.1351278444 139.7339325831 u B3u (3) + 38 47 5.1462858401 140.0375570804 u B1u (5) + 39 59 5.1462858401 140.0375570804 u Au (8) + 40 23 5.1649646351 140.5458329321 u B2u (2) + 41 33 5.1649646351 140.5458329321 u B3u (3) + 42 10 5.5055656566 149.8140579161 g Ag (1) + 43 38 5.5055656566 149.8140579161 g B1g (4) + 44 52 5.5198967205 150.2040259902 g B3g (6) + 45 56 5.5198967205 150.2040259902 g B2g (7) + 46 11 5.5249035206 150.3402679461 Ag Ag (1) + 47 48 24.3382621707 662.2777832165 Au B1u (5) + 48 34 24.3389815649 662.2973589272 u B3u (3) + 49 24 24.3389815649 662.2973589272 u B2u (2) + 50 12 26.4180552038 718.8718288329 Ag Ag (1) + 51 13 42.1917091884 1148.0947750280 Ag Ag (1) + 52 57 42.1978342575 1148.2614466302 g B2g (7) + 53 53 42.1978342575 1148.2614466302 g B3g (6) + 54 39 42.2163270237 1148.7646603816 g B1g (4) + 55 14 42.2163270237 1148.7646603816 g Ag (1) + 56 49 136.5172232744 3714.8225032221 Au B1u (5) + 57 25 136.5405429735 3715.4570644955 u B2u (2) + 58 35 136.5405429735 3715.4570644955 u B3u (3) + 59 15 146.6813226488 3991.4017082151 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2107616360 -604.3855504840 Ag Ag (1) + 2 2 -2.2972616017 -62.5116662144 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 40 -1.1294177732 -30.7330200454 Au B1u (5) + 4 16 -1.0366342150 -28.2082510686 u B2u (2) + 5 26 -1.0366342150 -28.2082510686 u B3u (3) + 6 3 -0.4185462183 -11.3892216158 Ag Ag (1) + 7 41 -0.3199372415 -8.7059349430 Au B1u (5) + 8 27 -0.3082932811 -8.3890866711 u B3u (3) + 9 17 -0.3082932811 -8.3890866711 u B2u (2) + 10 4 -0.0721636818 -1.9636736127 Ag Ag (1) + 11 54 -0.0670135309 -1.8235308828 g B2g (7) + 12 50 -0.0670135309 -1.8235308828 g B3g (6) + 13 5 -0.0521688804 -1.4195874065 g Ag (1) + 14 36 -0.0521688804 -1.4195874065 g B1g (4) + 15 42 0.1215554367 3.3076915912 Au B1u (5) + 16 28 0.1540594934 4.1921719401 u B3u (3) + 17 18 0.1540594934 4.1921719401 u B2u (2) + 18 6 0.2643389925 7.1930296711 Ag Ag (1) + 19 7 1.1147523984 30.3339549089 Ag Ag (1) + 20 43 1.1280347194 30.6953852383 Au B1u (5) + 21 51 1.1295600705 30.7368921521 g B3g (6) + 22 55 1.1295600705 30.7368921521 g B2g (7) + 23 29 1.1317586796 30.7967193480 u B3u (3) + 24 19 1.1317586796 30.7967193480 u B2u (2) + 25 58 1.1429663410 31.1016953195 u Au (8) + 26 44 1.1429663410 31.1016953195 u B1u (5) + 27 30 1.1618296643 31.6149924400 u B3u (3) + 28 20 1.1618296643 31.6149924400 u B2u (2) + 29 8 1.1732727454 31.9263745071 g Ag (1) + 30 37 1.1732727454 31.9263745071 g B1g (4) + 31 45 2.7755200034 75.5257389469 Au B1u (5) + 32 31 2.8585480059 77.7850457547 u B3u (3) + 33 21 2.8585480059 77.7850457547 u B2u (2) + 34 9 3.9262938946 106.8398885073 Ag Ag (1) + 35 46 5.1852345712 141.0974059363 Au B1u (5) + 36 32 5.1950634435 141.3648631476 u B2u (3) + 37 22 5.1950634435 141.3648631476 u B3u (2) + 38 47 5.2247353172 142.1722758794 u B1u (5) + 39 59 5.2247353172 142.1722758794 u Au (8) + 40 33 5.2748944004 143.5371739242 u B3u (3) + 41 23 5.2748944004 143.5371739242 u B2u (2) + 42 10 5.6237035376 153.0287530889 Ag Ag (1) + 43 52 5.6488837279 153.7139409024 g B3g (6) + 44 56 5.6488837279 153.7139409024 g B2g (7) + 45 11 5.7276405215 155.8570222072 g Ag (1) + 46 38 5.7276405215 155.8570222072 g B1g (4) + 47 48 24.3684389739 663.0989357785 Au B1u (5) + 48 24 24.4468719822 665.2332064379 u B2u (2) + 49 34 24.4468719822 665.2332064379 u B3u (3) + 50 12 26.4841630484 720.6707147386 Ag Ag (1) + 51 13 42.2390461720 1149.3828798367 Ag Ag (1) + 52 53 42.2595936073 1149.9420039758 g B3g (6) + 53 57 42.2595936073 1149.9420039758 g B2g (7) + 54 39 42.3218198242 1151.6352654216 g B1g (4) + 55 14 42.3218198242 1151.6352654216 g Ag (1) + 56 49 136.5259527713 3715.0600449088 Au B1u (5) + 57 25 136.5650656748 3716.1243611231 u B2u (2) + 58 35 136.5650656748 3716.1243611231 u B3u (3) + 59 15 146.6990876688 3991.8851189859 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.09/ 0.51 seconds. +--executable xvscf finished with status 0 in 0.58 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7264 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30317 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48325 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.3136507 1 31 2.6658788 3 + 2 -2.6634600 1 32 5.1351278 3 + 3 -2.0425017 2 33 5.1649646 3 + 4 -2.0425017 3 34 24.3389816 3 + 5 -0.4328617 1 35 136.5405430 3 + 6 -0.0848068 1 36 -0.0824135 4 + 7 -0.0824135 1 37 1.0343865 4 + 8 0.2228941 1 38 5.5055657 4 + 9 1.0343865 1 39 42.2163270 4 + 10 1.0557482 1 40 -1.2233699 5 + 11 3.8267584 1 41 -0.3254280 5 + 12 5.5055657 1 42 0.1047439 5 + 13 5.5249035 1 43 1.1155944 5 + 14 26.4180552 1 44 1.1248094 5 + 15 42.1917092 1 45 2.7306424 5 + 16 42.2163270 1 46 5.1314181 5 + 17 146.6813226 1 47 5.1462858 5 + 18 -0.3354903 2 48 24.3382622 5 + 19 0.0731615 2 49 136.5172233 5 + 20 1.1178896 2 50 -0.0842175 6 + 21 1.1364484 2 51 1.0502484 6 + 22 2.6658788 2 52 5.5198967 6 + 23 5.1351278 2 53 42.1978343 6 + 24 5.1649646 2 54 -0.0842175 7 + 25 24.3389816 2 55 1.0502484 7 + 26 136.5405430 2 56 5.5198967 7 + 27 -0.3354903 3 57 42.1978343 7 + 28 0.0731615 3 58 1.1248094 8 + 29 1.1178896 3 59 5.1462858 8 + 30 1.1364484 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.2107616 1 31 2.8585480 3 + 2 -2.2972616 1 32 5.1950634 3 + 3 -0.4185462 1 33 5.2748944 3 + 4 -0.0721637 1 34 24.4468720 3 + 5 -0.0521689 1 35 136.5650657 3 + 6 0.2643390 1 36 -0.0521689 4 + 7 1.1147524 1 37 1.1732727 4 + 8 1.1732727 1 38 5.7276405 4 + 9 3.9262939 1 39 42.3218198 4 + 10 5.6237035 1 40 -1.1294178 5 + 11 5.7276405 1 41 -0.3199372 5 + 12 26.4841630 1 42 0.1215554 5 + 13 42.2390462 1 43 1.1280347 5 + 14 42.3218198 1 44 1.1429663 5 + 15 146.6990877 1 45 2.7755200 5 + 16 -1.0366342 2 46 5.1852346 5 + 17 -0.3082933 2 47 5.2247353 5 + 18 0.1540595 2 48 24.3684390 5 + 19 1.1317587 2 49 136.5259528 5 + 20 1.1618297 2 50 -0.0670135 6 + 21 2.8585480 2 51 1.1295601 6 + 22 5.1950634 2 52 5.6488837 6 + 23 5.2748944 2 53 42.2595936 6 + 24 24.4468720 2 54 -0.0670135 7 + 25 136.5650657 2 55 1.1295601 7 + 26 -1.0366342 3 56 5.6488837 7 + 27 -0.3082933 3 57 42.2595936 7 + 28 0.1540595 3 58 1.1429663 8 + 29 1.1317587 3 59 5.2247353 8 + 30 1.1618297 3 +------------------------------------------------------------------------ + -22.3136506956311 -2.66346000208650 -2.04250167398371 + -2.04250167398371 -0.432861726656619 -8.480677772263243E-002 + -8.241353636035782E-002 0.222894112570308 1.03438654969612 + 1.05574820063793 3.82675839405901 5.50556565661779 + 5.52490352056352 26.4180552037983 42.1917091884433 + 42.2163270236956 146.681322648783 -0.335490287196602 + 7.316151653352565E-002 1.11788956498581 1.13644843313413 + 2.66587881516648 5.13512784444142 5.16496463506095 + 24.3389815648705 136.540542973477 -0.335490287196604 + 7.316151653352021E-002 1.11788956498581 1.13644843313413 + 2.66587881516647 5.13512784444142 5.16496463506095 + 24.3389815648705 136.540542973477 -8.241353636035825E-002 + 1.03438654969612 5.50556565661780 42.2163270236955 + -1.22336991346014 -0.325427986402912 0.104743902734429 + 1.11559444879371 1.12480935929574 2.73064241002336 + 5.13141805523807 5.14628584007883 24.3382621706967 + 136.517223274362 -8.421745313290259E-002 1.05024840643627 + 5.51989672050941 42.1978342574888 -8.421745313290323E-002 + 1.05024840643627 5.51989672050942 42.1978342574888 + 1.12480935929574 5.14628584007884 + -22.2107616360285 -2.29726160171573 -0.418546218265642 + -7.216368178914695E-002 -5.216888041600534E-002 0.264338992450032 + 1.11475239839714 1.17327274537282 3.92629389461044 + 5.62370353757538 5.72764052147391 26.4841630484161 + 42.2390461720028 42.3218198241851 146.699087668798 + -1.03663421495132 -0.308293281078502 0.154059493353684 + 1.13175867964266 1.16182966427050 2.85854800585725 + 5.19506344347044 5.27489440041500 24.4468719821813 + 136.565065674799 -1.03663421495131 -0.308293281078502 + 0.154059493353680 1.13175867964266 1.16182966427050 + 2.85854800585721 5.19506344347044 5.27489440041499 + 24.4468719821813 136.565065674799 -5.216888041600343E-002 + 1.17327274537282 5.72764052147392 42.3218198241849 + -1.12941777320221 -0.319937241522685 0.121555436656951 + 1.12803471940749 1.14296634104654 2.77552000340141 + 5.18523457121608 5.22473531718226 24.3684389739083 + 136.525952771251 -6.701353091716299E-002 1.12956007051522 + 5.64888372791656 42.2595936072770 -6.701353091716333E-002 + 1.12956007051522 5.64888372791657 42.2595936072770 + 1.14296634104654 5.22473531718227 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.79/ 13.36 seconds. +--executable xvtran finished with status 0 in 13.46 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 154180 + PPPH 44876 + PPHH 3505 + PHPH 2318 + PHHH 386 + HHHH 22 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 177547 + PPPH 25690 + PPHH 1099 + PHPH 867 + PHHH 78 + HHHH 6 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 329253 + PPPH1H 48240 + PPPH2H 23954 + PPHH 3680 + PHPH1P 807 + PHPH2P 2505 + PHHH1P 132 + PHHH2P 218 + HHHH 15 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.094746923274 a.u. + E2(AA) = -0.017963142928 a.u. + E2(BB) = -0.001074505618 a.u. + E2(AB) = -0.110823749945 a.u. + E2(SINGLE) = -0.004720380564 a.u. + E2(TOT) = -0.129861398491 a.u. + Total MP2 energy = -73.229328702329 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 37 9]-0.01273 [ 4 2 55 40]-0.01107 [ 3 2 51 40]-0.01107 +[ 4 3 31 22]-0.01013 [ 4 3 28 19]-0.00809 [ 4 3 31 19]-0.00755 +[ 4 3 28 22]-0.00755 [ 4 3 38 12]-0.00752 [ 4 3 37 7]-0.00739 +[ 4 3 36 9]-0.00739 [ 4 3 37 12]-0.00697 [ 4 3 38 9]-0.00697 +[ 3 2 50 40]-0.00686 [ 4 2 54 40]-0.00686 [ 4 3 55 51]-0.00631 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1187 symmetry allowed elements): 0.0444703721. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 48 40]-0.00168 [ 2 1 24 16]-0.00164 [ 2 1 34 26]-0.00164 +[ 2 1 45 40] 0.00150 [ 2 1 21 16] 0.00147 [ 2 1 31 26] 0.00147 +[ 2 1 24 21]-0.00120 [ 2 1 34 31]-0.00120 [ 2 1 48 45]-0.00119 +[ 2 1 34 28]-0.00083 [ 2 1 24 18]-0.00083 [ 2 1 48 42]-0.00079 +[ 2 1 31 28] 0.00052 [ 2 1 21 18] 0.00052 [ 2 1 45 42] 0.00048 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0049494870. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 40 40]-0.06564 [ 4 2 55 40]-0.02161 [ 3 2 51 40]-0.02161 +[ 3 2 9 16]-0.02118 [ 4 2 37 16]-0.02118 [ 3 2 37 26]-0.02118 +[ 4 2 9 26] 0.02118 [ 4 2 54 40]-0.01285 [ 3 2 50 40]-0.01285 +[ 4 2 7 26] 0.01284 [ 3 2 36 26]-0.01284 [ 4 2 36 16]-0.01284 +[ 3 2 7 16]-0.01284 [ 4 2 10 26] 0.01194 [ 3 2 10 16] 0.01194 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3680 symmetry allowed elements): 0.1177500562. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.88/ 23.58 seconds. +--executable xintprc finished with status 0 in 23.66 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.134636153851 a.u. + transposing abij + The total correlation energy is -0.150855293118 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.28525659E-01. + Largest element of DIIS residual : -0.28525659E-01. + transposing abij + The total correlation energy is -0.155293158811 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14670311E-01. + Largest element of DIIS residual : -0.51929537E-02. + transposing abij + The total correlation energy is -0.158219758882 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28804680E-02. + Largest element of DIIS residual : -0.33937338E-03. + transposing abij + The total correlation energy is -0.158660993597 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.28335868E-03. + Largest element of DIIS residual : -0.76012973E-04. + transposing abij + The total correlation energy is -0.158702045450 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.16982909E-04. + Largest element of DIIS residual : 0.10822789E-04. + transposing abij + The total correlation energy is -0.158700153806 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.95345221E-05. + Largest element of DIIS residual : -0.24015679E-05. + transposing abij + The total correlation energy is -0.158702787147 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.11664907E-05. + Largest element of DIIS residual : -0.87469364E-06. + transposing abij + The total correlation energy is -0.158703056605 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.51447534E-06. + Largest element of DIIS residual : 0.35418549E-06. + transposing abij + The total correlation energy is -0.158703188112 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15183366E-06. + Largest element of DIIS residual : 0.87713274E-07. + transposing abij + The total correlation energy is -0.158703185220 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.15230393E-06. + Largest element of DIIS residual : 0.63258605E-07. + transposing abij + The total correlation energy is -0.158703213308 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.58630061E-07. + Largest element of DIIS residual : 0.14104429E-07. + transposing abij + The total correlation energy is -0.158703228165 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.24763461E-07. + Largest element of DIIS residual : -0.22149765E-08. + transposing abij + The total correlation energy is -0.158703223376 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.25457769E-07. + Largest element of DIIS residual : 0.24789852E-08. + transposing abij + The total correlation energy is -0.158703225638 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.14559722E-07. + Largest element of DIIS residual : 0.34681056E-08. + transposing abij + The total correlation energy is -0.158703226524 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.55574104E-08. + Largest element of DIIS residual : 0.17498869E-08. + transposing abij + The total correlation energy is -0.158703226796 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.41015758E-08. + Largest element of DIIS residual : 0.46748118E-09. + transposing abij + The total correlation energy is -0.158703227143 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.29922433E-08. + Largest element of DIIS residual : 0.24037872E-09. + transposing abij + The total correlation energy is -0.158703226889 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.24021551E-08. + Largest element of DIIS residual : 0.16641738E-10. + transposing abij + The total correlation energy is -0.158703226968 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.84849647E-09. + Largest element of DIIS residual : 0.23543975E-10. + transposing abij + The total correlation energy is -0.158703226994 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.54245664E-09. + Largest element of DIIS residual : -0.95956409E-11. + transposing abij + The total correlation energy is -0.158703226982 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.11023625E-08. + Largest element of DIIS residual : 0.10678765E-10. + transposing abij + The total correlation energy is -0.158703226989 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.97223732E-09. + Largest element of DIIS residual : 0.12708629E-10. + transposing abij + The total correlation energy is -0.158703227042 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.48720557E-09. + Largest element of DIIS residual : 0.31552701E-11. + transposing abij + The total correlation energy is -0.158703227033 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.17023541E-09. + Largest element of DIIS residual : 0.18702966E-11. + transposing abij + The total correlation energy is -0.158703227025 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.40396146E-10. + Largest element of DIIS residual : 0.83668902E-12. + Amplitude equations converged in 25iterations. + The total correlation energy is -0.158703227027 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01487 [ 2 5 ] 0.01321 [ 2 10 ]-0.01118 +[ 2 6 ] 0.00665 [ 2 13 ]-0.00600 [ 2 11 ]-0.00569 +[ 1 11 ]-0.00141 [ 4 31 ] 0.00136 [ 3 22 ] 0.00136 +[ 1 8 ] 0.00094 [ 1 13 ]-0.00090 [ 3 19 ] 0.00081 +[ 4 28 ] 0.00081 [ 1 5 ] 0.00057 [ 1 14 ] 0.00054 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 44 symmetry allowed elements): 0.0253624594. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 37 9]-0.01344 [ 4 3 31 22]-0.01164 [ 3 2 51 40]-0.01096 +[ 4 2 55 40]-0.01096 [ 4 3 28 19]-0.00984 [ 4 3 31 19]-0.00910 +[ 4 3 28 22]-0.00910 [ 4 3 37 7]-0.00777 [ 4 3 36 9]-0.00777 +[ 4 3 38 12]-0.00774 [ 4 2 54 40]-0.00728 [ 3 2 50 40]-0.00728 +[ 4 3 37 12]-0.00726 [ 4 3 38 9]-0.00726 [ 3 2 22 11] 0.00692 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1187 symmetry allowed elements): 0.0485196348. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.02282 [ 2 4 ]-0.01461 [ 2 10 ] 0.01083 +[ 2 6 ]-0.01057 [ 2 3 ]-0.01022 [ 2 9 ] 0.00187 +[ 1 10 ] 0.00096 [ 1 9 ] 0.00084 [ 1 6 ]-0.00056 +[ 1 7 ] 0.00054 [ 2 12 ] 0.00045 [ 1 12 ]-0.00039 +[ 1 13 ]-0.00037 [ 1 3 ]-0.00033 [ 2 13 ]-0.00025 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 26 symmetry allowed elements): 0.0327764062. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 24 16]-0.00159 [ 2 1 34 26]-0.00159 [ 2 1 48 40]-0.00153 +[ 2 1 21 16] 0.00140 [ 2 1 31 26] 0.00140 [ 2 1 48 45]-0.00122 +[ 2 1 24 21]-0.00120 [ 2 1 34 31]-0.00120 [ 2 1 45 40] 0.00120 +[ 2 1 34 28]-0.00082 [ 2 1 24 18]-0.00082 [ 2 1 48 42]-0.00078 +[ 2 1 31 28] 0.00050 [ 2 1 21 18] 0.00050 [ 2 1 12 9]-0.00046 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0047183875. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 40 40]-0.12532 [ 3 2 51 40]-0.02822 [ 4 2 55 40]-0.02822 +[ 3 2 9 16]-0.02737 [ 4 2 37 16]-0.02737 [ 3 2 37 26]-0.02737 +[ 4 2 9 26] 0.02737 [ 2 2 40 42]-0.02043 [ 2 2 42 40]-0.01848 +[ 4 2 54 40]-0.01819 [ 3 2 50 40]-0.01819 [ 4 2 40 55]-0.01816 +[ 3 2 40 51]-0.01816 [ 4 2 7 26] 0.01801 [ 4 2 36 16]-0.01801 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3680 symmetry allowed elements): 0.1773334873. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.134636153851 -73.229383077124 DIIS + 1 -0.150855293118 -73.245602216392 DIIS + 2 -0.155293158811 -73.250040082085 DIIS + 3 -0.158219758882 -73.252966682155 DIIS + 4 -0.158660993597 -73.253407916870 DIIS + 5 -0.158702045450 -73.253448968723 DIIS + 6 -0.158700153806 -73.253447077080 DIIS + 7 -0.158702787147 -73.253449710420 DIIS + 8 -0.158703056605 -73.253449979879 DIIS + 9 -0.158703188112 -73.253450111386 DIIS + 10 -0.158703185220 -73.253450108494 DIIS + 11 -0.158703213308 -73.253450136581 DIIS + 12 -0.158703228165 -73.253450151438 DIIS + 13 -0.158703223376 -73.253450146649 DIIS + 14 -0.158703225638 -73.253450148912 DIIS + 15 -0.158703226524 -73.253450149797 DIIS + 16 -0.158703226796 -73.253450150070 DIIS + 17 -0.158703227143 -73.253450150416 DIIS + 18 -0.158703226889 -73.253450150162 DIIS + 19 -0.158703226968 -73.253450150242 DIIS + 20 -0.158703226994 -73.253450150268 DIIS + 21 -0.158703226982 -73.253450150255 DIIS + 22 -0.158703226989 -73.253450150263 DIIS + 23 -0.158703227042 -73.253450150315 DIIS + 24 -0.158703227033 -73.253450150306 DIIS + 25 -0.158703227027 -73.253450150300 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -73.09474692327352 a.u. + The correlation energy is -0.15870322702654 a.u. + The total energy is -73.25345015030007 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 67.16/ 24.48 seconds. +--executable xvcc finished with status 0 in 24.58 seconds (walltime). + The final electronic energy is -73.253450150300068 a.u. + This computation required 63.23 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 10:28:32 EDT 2024 + diff --git a/O++/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt b/O++/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..ca1e5d1 --- /dev/null +++ b/O++/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt @@ -0,0 +1,1098 @@ +Starting run at: Tue Mar 26 10:27:28 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra771 + Tue Mar 26 10:27:29 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.84 seconds. +--executable xjoda finished with status 0 in 0.89 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.84500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 21.0320000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 15.1590000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.4370000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.8580000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 7264 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48325 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30317 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.21/ 0.22 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.29 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.33 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -70.043882510123765 0.5407590638D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.852442220138272 0.4492029033D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.091564470150900 0.7452919934D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.094653498125197 0.3684375185D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.094744771785344 0.1798964264D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.094746859666230 0.1370406466D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.094746923157516 0.2490225962D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.094746923273092 0.1226349412D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.094746923273874 0.1478156613D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.094746923273533 0.7838418892D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.094746923273490 0.8076053382D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.094746923273604 0.4562537015D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.094746923273519 0.3299449602D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3136506956 -607.1853041325 Ag Ag (1) + 2 2 -2.6634600021 -72.4764312873 Ag Ag (1) + 3 16 -2.0425016740 -55.5792961459 u B2u (2) + 4 26 -2.0425016740 -55.5792961459 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 40 -1.2233699135 -33.2895877552 Au B1u (5) + 6 3 -0.4328617267 -11.7787664032 Ag Ag (1) + 7 27 -0.3354902872 -9.1291548319 u B3u (3) + 8 17 -0.3354902872 -9.1291548319 u B2u (2) + 9 41 -0.3254279864 -8.8553457071 Au B1u (5) + 10 4 -0.0848067777 -2.3077097435 Ag Ag (1) + 11 54 -0.0842174531 -2.2916734062 g B2g (7) + 12 50 -0.0842174531 -2.2916734062 g B3g (6) + 13 36 -0.0824135364 -2.2425863353 g B1g (4) + 14 5 -0.0824135364 -2.2425863353 g Ag (1) + 15 28 0.0731615165 1.9908260765 u B3u (3) + 16 18 0.0731615165 1.9908260765 u B2u (2) + 17 42 0.1047439027 2.8502264961 Au B1u (5) + 18 6 0.2228941126 6.0652571548 Ag Ag (1) + 19 7 1.0343865497 28.1470889876 g Ag (1) + 20 37 1.0343865497 28.1470889876 g B1g (4) + 21 51 1.0502484064 28.5787120528 g B3g (6) + 22 55 1.0502484064 28.5787120528 g B2g (7) + 23 8 1.0557482006 28.7283690614 Ag Ag (1) + 24 43 1.1155944488 30.3568682650 Au B1u (5) + 25 19 1.1178895650 30.4193215517 u B2u (2) + 26 29 1.1178895650 30.4193215517 u B3u (3) + 27 58 1.1248093593 30.6076187277 u Au (8) + 28 44 1.1248093593 30.6076187277 u B1u (5) + 29 30 1.1364484331 30.9243340283 u B3u (3) + 30 20 1.1364484331 30.9243340283 u B2u (2) + 31 31 2.6658788152 72.5422505374 u B3u (3) + 32 21 2.6658788152 72.5422505374 u B2u (2) + 33 45 2.7306424100 74.3045575474 Au B1u (5) + 34 9 3.8267583941 104.1313898399 Ag Ag (1) + 35 46 5.1314180552 139.6329840868 Au B1u (5) + 36 22 5.1351278444 139.7339325831 u B2u (2) + 37 32 5.1351278444 139.7339325831 u B3u (3) + 38 47 5.1462858401 140.0375570804 u B1u (5) + 39 59 5.1462858401 140.0375570804 u Au (8) + 40 23 5.1649646351 140.5458329321 u B2u (2) + 41 33 5.1649646351 140.5458329321 u B3u (3) + 42 10 5.5055656566 149.8140579161 g Ag (1) + 43 38 5.5055656566 149.8140579161 g B1g (4) + 44 52 5.5198967205 150.2040259902 g B3g (6) + 45 56 5.5198967205 150.2040259902 g B2g (7) + 46 11 5.5249035206 150.3402679461 Ag Ag (1) + 47 48 24.3382621707 662.2777832165 Au B1u (5) + 48 34 24.3389815649 662.2973589272 u B3u (3) + 49 24 24.3389815649 662.2973589272 u B2u (2) + 50 12 26.4180552038 718.8718288329 Ag Ag (1) + 51 13 42.1917091884 1148.0947750280 Ag Ag (1) + 52 57 42.1978342575 1148.2614466302 g B2g (7) + 53 53 42.1978342575 1148.2614466302 g B3g (6) + 54 39 42.2163270237 1148.7646603816 g B1g (4) + 55 14 42.2163270237 1148.7646603816 g Ag (1) + 56 49 136.5172232744 3714.8225032221 Au B1u (5) + 57 25 136.5405429735 3715.4570644955 u B2u (2) + 58 35 136.5405429735 3715.4570644955 u B3u (3) + 59 15 146.6813226488 3991.4017082151 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2107616360 -604.3855504840 Ag Ag (1) + 2 2 -2.2972616017 -62.5116662144 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 40 -1.1294177732 -30.7330200454 Au B1u (5) + 4 16 -1.0366342150 -28.2082510686 u B2u (2) + 5 26 -1.0366342150 -28.2082510686 u B3u (3) + 6 3 -0.4185462183 -11.3892216158 Ag Ag (1) + 7 41 -0.3199372415 -8.7059349430 Au B1u (5) + 8 27 -0.3082932811 -8.3890866711 u B3u (3) + 9 17 -0.3082932811 -8.3890866711 u B2u (2) + 10 4 -0.0721636818 -1.9636736127 Ag Ag (1) + 11 54 -0.0670135309 -1.8235308828 g B2g (7) + 12 50 -0.0670135309 -1.8235308828 g B3g (6) + 13 5 -0.0521688804 -1.4195874065 g Ag (1) + 14 36 -0.0521688804 -1.4195874065 g B1g (4) + 15 42 0.1215554367 3.3076915912 Au B1u (5) + 16 28 0.1540594934 4.1921719401 u B3u (3) + 17 18 0.1540594934 4.1921719401 u B2u (2) + 18 6 0.2643389925 7.1930296711 Ag Ag (1) + 19 7 1.1147523984 30.3339549089 Ag Ag (1) + 20 43 1.1280347194 30.6953852383 Au B1u (5) + 21 51 1.1295600705 30.7368921521 g B3g (6) + 22 55 1.1295600705 30.7368921521 g B2g (7) + 23 29 1.1317586796 30.7967193480 u B3u (3) + 24 19 1.1317586796 30.7967193480 u B2u (2) + 25 58 1.1429663410 31.1016953195 u Au (8) + 26 44 1.1429663410 31.1016953195 u B1u (5) + 27 30 1.1618296643 31.6149924400 u B3u (3) + 28 20 1.1618296643 31.6149924400 u B2u (2) + 29 8 1.1732727454 31.9263745071 g Ag (1) + 30 37 1.1732727454 31.9263745071 g B1g (4) + 31 45 2.7755200034 75.5257389469 Au B1u (5) + 32 31 2.8585480059 77.7850457547 u B3u (3) + 33 21 2.8585480059 77.7850457547 u B2u (2) + 34 9 3.9262938946 106.8398885073 Ag Ag (1) + 35 46 5.1852345712 141.0974059363 Au B1u (5) + 36 32 5.1950634435 141.3648631476 u B2u (3) + 37 22 5.1950634435 141.3648631476 u B3u (2) + 38 47 5.2247353172 142.1722758794 u B1u (5) + 39 59 5.2247353172 142.1722758794 u Au (8) + 40 33 5.2748944004 143.5371739242 u B3u (3) + 41 23 5.2748944004 143.5371739242 u B2u (2) + 42 10 5.6237035376 153.0287530889 Ag Ag (1) + 43 52 5.6488837279 153.7139409024 g B3g (6) + 44 56 5.6488837279 153.7139409024 g B2g (7) + 45 11 5.7276405215 155.8570222072 g Ag (1) + 46 38 5.7276405215 155.8570222072 g B1g (4) + 47 48 24.3684389739 663.0989357785 Au B1u (5) + 48 24 24.4468719822 665.2332064379 u B2u (2) + 49 34 24.4468719822 665.2332064379 u B3u (3) + 50 12 26.4841630484 720.6707147386 Ag Ag (1) + 51 13 42.2390461720 1149.3828798367 Ag Ag (1) + 52 53 42.2595936073 1149.9420039758 g B3g (6) + 53 57 42.2595936073 1149.9420039758 g B2g (7) + 54 39 42.3218198242 1151.6352654216 g B1g (4) + 55 14 42.3218198242 1151.6352654216 g Ag (1) + 56 49 136.5259527713 3715.0600449088 Au B1u (5) + 57 25 136.5650656748 3716.1243611231 u B2u (2) + 58 35 136.5650656748 3716.1243611231 u B3u (3) + 59 15 146.6990876688 3991.8851189859 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.36/ 0.39 seconds. +--executable xvscf finished with status 0 in 0.42 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7264 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30317 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48325 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.3136507 1 31 2.6658788 3 + 2 -2.6634600 1 32 5.1351278 3 + 3 -2.0425017 2 33 5.1649646 3 + 4 -2.0425017 3 34 24.3389816 3 + 5 -0.4328617 1 35 136.5405430 3 + 6 -0.0848068 1 36 -0.0824135 4 + 7 -0.0824135 1 37 1.0343865 4 + 8 0.2228941 1 38 5.5055657 4 + 9 1.0343865 1 39 42.2163270 4 + 10 1.0557482 1 40 -1.2233699 5 + 11 3.8267584 1 41 -0.3254280 5 + 12 5.5055657 1 42 0.1047439 5 + 13 5.5249035 1 43 1.1155944 5 + 14 26.4180552 1 44 1.1248094 5 + 15 42.1917092 1 45 2.7306424 5 + 16 42.2163270 1 46 5.1314181 5 + 17 146.6813226 1 47 5.1462858 5 + 18 -0.3354903 2 48 24.3382622 5 + 19 0.0731615 2 49 136.5172233 5 + 20 1.1178896 2 50 -0.0842175 6 + 21 1.1364484 2 51 1.0502484 6 + 22 2.6658788 2 52 5.5198967 6 + 23 5.1351278 2 53 42.1978343 6 + 24 5.1649646 2 54 -0.0842175 7 + 25 24.3389816 2 55 1.0502484 7 + 26 136.5405430 2 56 5.5198967 7 + 27 -0.3354903 3 57 42.1978343 7 + 28 0.0731615 3 58 1.1248094 8 + 29 1.1178896 3 59 5.1462858 8 + 30 1.1364484 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -22.2107616 1 31 2.8585480 3 + 2 -2.2972616 1 32 5.1950634 3 + 3 -0.4185462 1 33 5.2748944 3 + 4 -0.0721637 1 34 24.4468720 3 + 5 -0.0521689 1 35 136.5650657 3 + 6 0.2643390 1 36 -0.0521689 4 + 7 1.1147524 1 37 1.1732727 4 + 8 1.1732727 1 38 5.7276405 4 + 9 3.9262939 1 39 42.3218198 4 + 10 5.6237035 1 40 -1.1294178 5 + 11 5.7276405 1 41 -0.3199372 5 + 12 26.4841630 1 42 0.1215554 5 + 13 42.2390462 1 43 1.1280347 5 + 14 42.3218198 1 44 1.1429663 5 + 15 146.6990877 1 45 2.7755200 5 + 16 -1.0366342 2 46 5.1852346 5 + 17 -0.3082933 2 47 5.2247353 5 + 18 0.1540595 2 48 24.3684390 5 + 19 1.1317587 2 49 136.5259528 5 + 20 1.1618297 2 50 -0.0670135 6 + 21 2.8585480 2 51 1.1295601 6 + 22 5.1950634 2 52 5.6488837 6 + 23 5.2748944 2 53 42.2595936 6 + 24 24.4468720 2 54 -0.0670135 7 + 25 136.5650657 2 55 1.1295601 7 + 26 -1.0366342 3 56 5.6488837 7 + 27 -0.3082933 3 57 42.2595936 7 + 28 0.1540595 3 58 1.1429663 8 + 29 1.1317587 3 59 5.2247353 8 + 30 1.1618297 3 +------------------------------------------------------------------------ + -22.3136506956311 -2.66346000208650 -2.04250167398371 + -2.04250167398371 -0.432861726656619 -8.480677772263243E-002 + -8.241353636035782E-002 0.222894112570308 1.03438654969612 + 1.05574820063793 3.82675839405901 5.50556565661779 + 5.52490352056352 26.4180552037983 42.1917091884433 + 42.2163270236956 146.681322648783 -0.335490287196602 + 7.316151653352565E-002 1.11788956498581 1.13644843313413 + 2.66587881516648 5.13512784444142 5.16496463506095 + 24.3389815648705 136.540542973477 -0.335490287196604 + 7.316151653352021E-002 1.11788956498581 1.13644843313413 + 2.66587881516647 5.13512784444142 5.16496463506095 + 24.3389815648705 136.540542973477 -8.241353636035825E-002 + 1.03438654969612 5.50556565661780 42.2163270236955 + -1.22336991346014 -0.325427986402912 0.104743902734429 + 1.11559444879371 1.12480935929574 2.73064241002336 + 5.13141805523807 5.14628584007883 24.3382621706967 + 136.517223274362 -8.421745313290259E-002 1.05024840643627 + 5.51989672050941 42.1978342574888 -8.421745313290323E-002 + 1.05024840643627 5.51989672050942 42.1978342574888 + 1.12480935929574 5.14628584007884 + -22.2107616360285 -2.29726160171573 -0.418546218265642 + -7.216368178914695E-002 -5.216888041600534E-002 0.264338992450032 + 1.11475239839714 1.17327274537282 3.92629389461044 + 5.62370353757538 5.72764052147391 26.4841630484161 + 42.2390461720028 42.3218198241851 146.699087668798 + -1.03663421495132 -0.308293281078502 0.154059493353684 + 1.13175867964266 1.16182966427050 2.85854800585725 + 5.19506344347044 5.27489440041500 24.4468719821813 + 136.565065674799 -1.03663421495131 -0.308293281078502 + 0.154059493353680 1.13175867964266 1.16182966427050 + 2.85854800585721 5.19506344347044 5.27489440041499 + 24.4468719821813 136.565065674799 -5.216888041600343E-002 + 1.17327274537282 5.72764052147392 42.3218198241849 + -1.12941777320221 -0.319937241522685 0.121555436656951 + 1.12803471940749 1.14296634104654 2.77552000340141 + 5.18523457121608 5.22473531718226 24.3684389739083 + 136.525952771251 -6.701353091716299E-002 1.12956007051522 + 5.64888372791656 42.2595936072770 -6.701353091716333E-002 + 1.12956007051522 5.64888372791657 42.2595936072770 + 1.14296634104654 5.22473531718227 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 33.16 seconds. +--executable xvtran finished with status 0 in 33.19 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 154180 + PPPH 44876 + PPHH 3505 + PHPH 2318 + PHHH 386 + HHHH 22 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 177547 + PPPH 25690 + PPHH 1099 + PHPH 867 + PHHH 78 + HHHH 6 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 329253 + PPPH1H 48240 + PPPH2H 23954 + PPHH 3680 + PHPH1P 807 + PHPH2P 2505 + PHHH1P 132 + PHHH2P 218 + HHHH 15 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.094746923274 a.u. + E2(AA) = -0.017963142928 a.u. + E2(BB) = -0.001074505618 a.u. + E2(AB) = -0.110823749945 a.u. + E2(SINGLE) = -0.004720380564 a.u. + E2(TOT) = -0.129861398491 a.u. + Total MP2 energy = -73.229328702329 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 37 9]-0.01273 [ 4 2 55 40]-0.01107 [ 3 2 51 40]-0.01107 +[ 4 3 31 22]-0.01013 [ 4 3 28 19]-0.00809 [ 4 3 31 19]-0.00755 +[ 4 3 28 22]-0.00755 [ 4 3 38 12]-0.00752 [ 4 3 37 7]-0.00739 +[ 4 3 36 9]-0.00739 [ 4 3 37 12]-0.00697 [ 4 3 38 9]-0.00697 +[ 3 2 50 40]-0.00686 [ 4 2 54 40]-0.00686 [ 4 3 55 51]-0.00631 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1187 symmetry allowed elements): 0.0444703721. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 48 40]-0.00168 [ 2 1 24 16]-0.00164 [ 2 1 34 26]-0.00164 +[ 2 1 45 40] 0.00150 [ 2 1 21 16] 0.00147 [ 2 1 31 26] 0.00147 +[ 2 1 24 21]-0.00120 [ 2 1 34 31]-0.00120 [ 2 1 48 45]-0.00119 +[ 2 1 34 28]-0.00083 [ 2 1 24 18]-0.00083 [ 2 1 48 42]-0.00079 +[ 2 1 31 28] 0.00052 [ 2 1 21 18] 0.00052 [ 2 1 45 42] 0.00048 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0049494870. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 40 40]-0.06564 [ 4 2 55 40]-0.02161 [ 3 2 51 40]-0.02161 +[ 3 2 9 16]-0.02118 [ 4 2 37 16]-0.02118 [ 3 2 37 26]-0.02118 +[ 4 2 9 26] 0.02118 [ 4 2 54 40]-0.01285 [ 3 2 50 40]-0.01285 +[ 4 2 7 26] 0.01284 [ 3 2 36 26]-0.01284 [ 4 2 36 16]-0.01284 +[ 3 2 7 16]-0.01284 [ 4 2 10 26] 0.01194 [ 3 2 10 16] 0.01194 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3680 symmetry allowed elements): 0.1177500562. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.55/ 134.82 seconds. +--executable xintprc finished with status 0 in 134.86 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.134636153851 a.u. + The total correlation energy is -0.149901842456 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27183631E-01. + Largest element of DIIS residual : -0.27183631E-01. + The total correlation energy is -0.153856556366 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13500119E-01. + Largest element of DIIS residual : -0.46496689E-02. + The total correlation energy is -0.156344394585 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.25928940E-02. + Largest element of DIIS residual : -0.30551790E-03. + The total correlation energy is -0.156703548913 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17865419E-03. + Largest element of DIIS residual : -0.63616113E-04. + The total correlation energy is -0.156711759352 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14830239E-04. + Largest element of DIIS residual : 0.96317068E-05. + The total correlation energy is -0.156710156632 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.36583162E-05. + Largest element of DIIS residual : 0.19334671E-05. + The total correlation energy is -0.156710661442 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.10442099E-05. + Largest element of DIIS residual : 0.58342141E-06. + The total correlation energy is -0.156710636344 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.22933580E-06. + Largest element of DIIS residual : -0.64983538E-07. + The total correlation energy is -0.156710624203 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.26474675E-07. + Largest element of DIIS residual : -0.12846634E-07. + The total correlation energy is -0.156710623554 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.40232959E-08. + Largest element of DIIS residual : 0.19410706E-08. + The total correlation energy is -0.156710624276 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.72909415E-09. + Largest element of DIIS residual : 0.54523741E-09. + The total correlation energy is -0.156710624404 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.28450098E-09. + Largest element of DIIS residual : 0.24859725E-09. + The total correlation energy is -0.156710624401 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.13349384E-09. + Largest element of DIIS residual : 0.63969389E-10. + The total correlation energy is -0.156710624387 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.33277894E-10. + Largest element of DIIS residual : -0.10565426E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.156710624383 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ] 0.01475 [ 2 5 ] 0.01307 [ 2 10 ]-0.01110 +[ 2 6 ] 0.00656 [ 2 13 ]-0.00602 [ 2 11 ]-0.00568 +[ 4 31 ] 0.00149 [ 3 22 ] 0.00149 [ 1 11 ]-0.00141 +[ 3 19 ] 0.00101 [ 4 28 ] 0.00101 [ 1 8 ] 0.00094 +[ 1 13 ]-0.00090 [ 1 5 ] 0.00057 [ 1 14 ] 0.00054 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 44 symmetry allowed elements): 0.0251958732. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 37 9]-0.01317 [ 4 3 31 22]-0.01153 [ 3 2 51 40]-0.01062 +[ 4 2 55 40]-0.01062 [ 4 3 28 19]-0.00960 [ 4 3 31 19]-0.00898 +[ 4 3 28 22]-0.00898 [ 4 3 38 12]-0.00768 [ 4 3 37 7]-0.00757 +[ 4 3 36 9]-0.00757 [ 4 3 37 12]-0.00720 [ 4 3 38 9]-0.00720 +[ 4 2 54 40]-0.00701 [ 3 2 50 40]-0.00701 [ 3 2 22 11] 0.00684 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1187 symmetry allowed elements): 0.0475955168. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ] 0.02275 [ 2 4 ]-0.01458 [ 2 10 ] 0.01078 +[ 2 6 ]-0.01053 [ 2 3 ]-0.01019 [ 2 9 ] 0.00184 +[ 1 10 ] 0.00096 [ 1 9 ] 0.00084 [ 1 6 ]-0.00056 +[ 1 7 ] 0.00054 [ 2 12 ] 0.00046 [ 1 12 ]-0.00039 +[ 1 13 ]-0.00037 [ 1 3 ]-0.00033 [ 2 13 ]-0.00025 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 26 symmetry allowed elements): 0.0326683802. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 24 16]-0.00159 [ 2 1 34 26]-0.00159 [ 2 1 48 40]-0.00153 +[ 2 1 21 16] 0.00139 [ 2 1 31 26] 0.00139 [ 2 1 48 45]-0.00122 +[ 2 1 45 40] 0.00120 [ 2 1 24 21]-0.00119 [ 2 1 34 31]-0.00119 +[ 2 1 34 28]-0.00081 [ 2 1 24 18]-0.00081 [ 2 1 48 42]-0.00078 +[ 2 1 31 28] 0.00050 [ 2 1 21 18] 0.00050 [ 2 1 12 9]-0.00046 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0047070706. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 40 40]-0.12055 [ 3 2 51 40]-0.02768 [ 4 2 55 40]-0.02768 +[ 3 2 9 16]-0.02686 [ 4 2 37 16]-0.02686 [ 3 2 37 26]-0.02686 +[ 4 2 9 26] 0.02686 [ 2 2 40 42]-0.01967 [ 4 2 40 55]-0.01807 +[ 3 2 40 51]-0.01807 [ 2 2 42 40]-0.01788 [ 4 2 54 40]-0.01766 +[ 3 2 50 40]-0.01766 [ 4 2 7 26] 0.01750 [ 4 2 36 16]-0.01750 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3680 symmetry allowed elements): 0.1724221099. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.134636153851 -73.229383077124 DIIS + 1 -0.149901842456 -73.244648765729 DIIS + 2 -0.153856556366 -73.248603479640 DIIS + 3 -0.156344394585 -73.251091317858 DIIS + 4 -0.156703548913 -73.251450472186 DIIS + 5 -0.156711759352 -73.251458682625 DIIS + 6 -0.156710156632 -73.251457079906 DIIS + 7 -0.156710661442 -73.251457584716 DIIS + 8 -0.156710636344 -73.251457559618 DIIS + 9 -0.156710624203 -73.251457547477 DIIS + 10 -0.156710623554 -73.251457546827 DIIS + 11 -0.156710624276 -73.251457547550 DIIS + 12 -0.156710624404 -73.251457547678 DIIS + 13 -0.156710624401 -73.251457547674 DIIS + 14 -0.156710624383 -73.251457547656 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000024891955713 + @TRPS2-I, E4ST B 0.000005065351122 + E(CCSD) = -73.251457547656 + E(CCSD(T)) = -73.253194184384 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 0.29 seconds. +--executable xvcc finished with status 0 in 0.33 seconds (walltime). + The final electronic energy is -73.253194184383702 a.u. + This computation required 170.18 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 10:30:19 EDT 2024 + diff --git a/O++/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt b/O++/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..1a5d806 --- /dev/null +++ b/O++/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt @@ -0,0 +1,1425 @@ +Starting run at: Tue Mar 26 09:21:24 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1048 + Tue Mar 26 09:21:25 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 127 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 1.85 seconds. +--executable xjoda finished with status 0 in 1.90 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 6 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 15 7 + 164200.000000000 2.600000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 24590.0000000000 2.050000000000000E-004 -4.600000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5592.00000000000 1.076000000000000E-003 -2.440000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1582.00000000000 4.522000000000000E-003 -1.031000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 516.100000000000 1.610800000000000E-002 -3.688000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 187.200000000000 4.908500000000000E-002 -1.151400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 73.9300000000000 0.124857000000000 -3.043500000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.2200000000000 0.251686000000000 -6.814700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 13.8100000000000 0.362420000000000 -0.120368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.25600000000000 0.279051000000000 -0.148260000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.77600000000000 6.355200000000000E-002 9.905000000000001E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.13800000000000 1.063000000000000E-003 0.384286000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.460000000000000 1.144000000000000E-003 0.536805000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.182900000000000 -4.000000000000000E-005 0.202687000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.550000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 9 6 + 195.500000000000 9.180000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 46.1600000000000 7.388000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.5800000000000 3.495800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 5.29600000000000 0.115431000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.09400000000000 0.256803000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.847100000000000 0.373938000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.336800000000000 0.343447000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.128500000000000 0.129706000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 4.460000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.87900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.30700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.905000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.355000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.131000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 4.01600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.55400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.601000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.06/ 0.07 SECONDS. + @TWOEL-I, 97999 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 824535 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 495047 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1901362 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 3318943. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 7.91/ 8.29 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.99/ 8.71 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 8.77 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 127 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 26 + 2 20 + 3 20 + 4 11 + 5 20 + 6 11 + 7 11 + 8 8 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 1077901 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.917559142674790 0.9112441383D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.830948248348179 0.8221828595D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.096496518587585 0.7054947898D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.099967113124251 0.1038530343D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.100063577339370 0.1757918518D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.100065087754984 0.1164915985D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.100065142580192 0.2033832463D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.100065142936415 0.2144887632D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.100065142939997 0.2729657601D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.100065142939840 0.1987246536D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.100065142939926 0.9772065879D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.100065142940082 0.4136642140D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -73.100065142939883 0.5441846973D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3130136897 -607.1679703192 Ag Ag (1) + 2 2 -2.6629138031 -72.4615684582 Ag Ag (1) + 3 27 -2.0438928270 -55.6171513441 u B2u (2) + 4 47 -2.0438928270 -55.6171513441 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 78 -1.2238260078 -33.3019987121 Au B1u (5) + 6 3 -0.4339176076 -11.8074983839 Ag Ag (1) + 7 48 -0.3366597966 -9.1609788011 u B3u (3) + 8 28 -0.3366597966 -9.1609788011 u B2u (2) + 9 79 -0.3267261686 -8.8906710398 Au B1u (5) + 10 4 -0.1813110218 -4.9337237279 Ag Ag (1) + 11 98 -0.1805256965 -4.9123539423 g B3g (6) + 12 109 -0.1805256965 -4.9123539423 g B2g (7) + 13 67 -0.1778833124 -4.8404510148 g B1g (4) + 14 5 -0.1778833124 -4.8404510148 g Ag (1) + 15 49 -0.0996034957 -2.7103489086 u B3u (3) + 16 29 -0.0996034957 -2.7103489086 u B2u (2) + 17 80 -0.0872726876 -2.3748105624 Au B1u (5) + 18 6 0.0138525540 0.3769471589 Ag Ag (1) + 19 81 0.3185052221 8.6669677125 Au B1u (5) + 20 50 0.3196386595 8.6978101120 u B3u (3) + 21 30 0.3196386595 8.6978101120 u B2u (2) + 22 120 0.3230592547 8.7908892410 u Au (8) + 23 82 0.3230592547 8.7908892410 u B1u (5) + 24 31 0.3288301691 8.9479238052 u B2u (2) + 25 51 0.3288301691 8.9479238052 u B3u (3) + 26 7 0.4001940325 10.8898332538 g Ag (1) + 27 68 0.4001940325 10.8898332538 g B1g (4) + 28 99 0.4053518983 11.0301859163 g B3g (6) + 29 110 0.4053518983 11.0301859163 g B2g (7) + 30 8 0.4073254976 11.0838902841 Ag Ag (1) + 31 52 0.6997224694 19.0404163881 u B3u (3) + 32 32 0.6997224694 19.0404163881 u B2u (2) + 33 83 0.7367646875 20.0483863881 Au B1u (5) + 34 9 1.7604714845 47.9048645291 Ag Ag (1) + 35 111 1.7618324929 47.9418994514 g B2g (7) + 36 100 1.7618324929 47.9418994514 g B3g (6) + 37 10 1.7627627602 47.9672133123 Ag Ag (1) + 38 11 1.7658455261 48.0510996356 g Ag (1) + 39 69 1.7658455261 48.0510996356 g B1g (4) + 40 101 1.7725571050 48.2337309833 g B3g (6) + 41 112 1.7725571050 48.2337309833 g B2g (7) + 42 12 1.7819809535 48.4901669369 g Ag (1) + 43 70 1.7819809535 48.4901669369 g B1g (4) + 44 84 1.8970990220 51.6226888353 Au B1u (5) + 45 33 1.8995703315 51.6899365861 u B2u (2) + 46 53 1.8995703315 51.6899365861 u B3u (3) + 47 85 1.9070239488 51.8927598239 u B1u (5) + 48 121 1.9070239488 51.8927598239 u Au (8) + 49 34 1.9195563281 52.2337832010 u B2u (2) + 50 54 1.9195563281 52.2337832010 u B3u (3) + 51 13 2.0900909035 56.8742649166 g Ag (1) + 52 71 2.0900909035 56.8742649166 g B1g (4) + 53 102 2.1038173898 57.2477815963 g B3g (6) + 54 113 2.1038173898 57.2477815963 g B2g (7) + 55 14 2.1092868188 57.3966123262 Ag Ag (1) + 56 55 3.5745948583 97.2696711878 u B3u (3) + 57 35 3.5745948583 97.2696711878 u B2u (2) + 58 86 3.6045587519 98.0850301863 Au B1u (5) + 59 87 5.1225798378 139.3924839635 Au B1u (5) + 60 56 5.1241906984 139.4363177089 u B3u (3) + 61 36 5.1241906984 139.4363177089 u B2u (2) + 62 88 5.1290270494 139.5679215100 u B1u (5) + 63 122 5.1290270494 139.5679215100 u Au (8) + 64 57 5.1371002602 139.7876047458 u B3u (3) + 65 37 5.1371002602 139.7876047458 u B2u (2) + 66 89 5.1484294844 140.0958886075 B1u (5) + 67 123 5.1484294844 140.0958886075 Au (8) + 68 58 5.1630419611 140.4935143133 u B3u (3) + 69 38 5.1630419611 140.4935143133 u B2u (2) + 70 15 5.8733083874 159.8208463558 Ag Ag (1) + 71 114 5.8762844101 159.9018280500 g B2g (7) + 72 103 5.8762844101 159.9018280500 g B3g (6) + 73 72 5.8852190499 160.1449519591 g B1g (4) + 74 16 5.8852190499 160.1449519591 g Ag (1) + 75 104 5.9001269079 160.5506153995 g B3g (6) + 76 115 5.9001269079 160.5506153995 g B2g (7) + 77 17 5.9210155392 161.1190239549 g Ag (1) + 78 73 5.9210155392 161.1190239549 g B1g (4) + 79 90 6.0857505594 165.6016917494 Au B1u (5) + 80 59 6.0899645614 165.7163605717 u B3u (3) + 81 39 6.0899645614 165.7163605717 u B2u (2) + 82 124 6.1026381022 166.0612251493 u Au (8) + 83 91 6.1026381022 166.0612251493 u B1u (5) + 84 60 6.1238626719 166.6387750536 u B3u (3) + 85 40 6.1238626719 166.6387750536 u B2u (2) + 86 18 6.9244214737 188.4230875432 Ag Ag (1) + 87 116 6.9254443144 188.4509204535 g B2g (7) + 88 105 6.9254443144 188.4509204535 g B3g (6) + 89 19 6.9287083889 188.5397404360 g Ag (1) + 90 74 6.9287083889 188.5397404360 g B1g (4) + 91 20 8.6946525061 236.5935228732 Ag Ag (1) + 92 92 14.1284429261 384.4544773078 Au B1u (5) + 93 61 14.1326060615 384.5677619794 u B3u (3) + 94 41 14.1326060615 384.5677619794 u B2u (2) + 95 93 14.8341355899 403.6573509432 Au B1u (5) + 96 42 14.8372962832 403.7433577803 u B2u (2) + 97 62 14.8372962832 403.7433577803 u B3u (3) + 98 125 14.8467841501 404.0015357645 u Au (8) + 99 94 14.8467841501 404.0015357645 u B1u (5) + 100 43 14.8626165982 404.4323585809 u B2u (2) + 101 63 14.8626165982 404.4323585809 u B3u (3) + 102 126 14.8848227947 405.0366199070 Au (8) + 103 95 14.8848227947 405.0366199070 B1u (5) + 104 64 14.9134438957 405.8154396603 u B3u (3) + 105 44 14.9134438957 405.8154396603 u B2u (2) + 106 21 17.5640983073 477.9434131160 Ag Ag (1) + 107 117 17.5690592576 478.0784074347 g B2g (7) + 108 106 17.5690592576 478.0784074347 g B3g (6) + 109 75 17.5839514134 478.4836435967 g B1g (4) + 110 22 17.5839514134 478.4836435967 g Ag (1) + 111 107 17.6088018981 479.1598596636 g B3g (6) + 112 118 17.6088018981 479.1598596636 g B2g (7) + 113 96 17.6112122902 479.2254497674 Au B1u (5) + 114 45 17.6178792301 479.4068664244 u B2u (2) + 115 65 17.6178792301 479.4068664244 u B3u (3) + 116 97 17.6379177527 479.9521423451 u B1u (5) + 117 127 17.6379177527 479.9521423451 u Au (8) + 118 76 17.6436534171 480.1082177100 g B1g (4) + 119 23 17.6436534171 480.1082177100 g Ag (1) + 120 66 17.6714465428 480.8645071091 u B3u (3) + 121 46 17.6714465428 480.8645071091 u B2u (2) + 122 24 20.4323933936 555.9936904115 Ag Ag (1) + 123 119 20.4417742760 556.2489572000 g B3g (7) + 124 108 20.4417742760 556.2489572000 g B2g (6) + 125 77 20.4702148079 557.0228634169 g B1g (4) + 126 25 20.4702148079 557.0228634169 g Ag (1) + 127 26 58.1667691852 1582.7982574370 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2101340333 -604.3684725442 Ag Ag (1) + 2 2 -2.2961340030 -62.4809826938 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 78 -1.1297831718 -30.7429630456 Au B1u (5) + 4 27 -1.0368401686 -28.2138553511 u B2u (2) + 5 47 -1.0368401686 -28.2138553511 u B3u (3) + 6 3 -0.4200337288 -11.4296988362 Ag Ag (1) + 7 79 -0.3213508861 -8.7444021678 Au B1u (5) + 8 48 -0.3100344946 -8.4364674993 u B3u (3) + 9 28 -0.3100344946 -8.4364674993 u B2u (2) + 10 4 -0.1753214787 -4.7707399754 Ag Ag (1) + 11 98 -0.1723826061 -4.6907691861 g B3g (6) + 12 109 -0.1723826061 -4.6907691861 g B2g (7) + 13 67 -0.1637276893 -4.4552569269 g B1g (4) + 14 5 -0.1637276893 -4.4552569269 g Ag (1) + 15 80 -0.0805927726 -2.1930408351 Au B1u (5) + 16 29 -0.0665908696 -1.8120296824 u B2u (2) + 17 49 -0.0665908696 -1.8120296824 u B3u (3) + 18 6 0.0375530290 1.0218698705 Ag Ag (1) + 19 81 0.3205375183 8.7222693040 Au B1u (5) + 20 50 0.3219034115 8.7594371486 u B3u (3) + 21 30 0.3219034115 8.7594371486 u B2u (2) + 22 82 0.3260135852 8.8712806601 u B1u (5) + 23 120 0.3260135852 8.8712806601 u Au (8) + 24 51 0.3329329152 9.0595652007 u B3u (3) + 25 31 0.3329329152 9.0595652007 u B2u (2) + 26 7 0.4352801718 11.8445756416 Ag Ag (1) + 27 99 0.4434369791 12.0665336510 g B3g (6) + 28 110 0.4434369791 12.0665336510 g B2g (7) + 29 68 0.4675725121 12.7232948950 g B1g (4) + 30 8 0.4675725121 12.7232948950 g Ag (1) + 31 83 0.7584394240 20.6381859509 Au B1u (5) + 32 52 0.8009335957 21.7945111517 u B3u (3) + 33 32 0.8009335957 21.7945111517 u B2u (2) + 34 9 1.7646004814 48.0172202469 Ag Ag (1) + 35 100 1.7661607482 48.0596772664 g B3g (6) + 36 111 1.7661607482 48.0596772664 g B2g (7) + 37 10 1.7708540046 48.1873872639 g Ag (1) + 38 69 1.7708540046 48.1873872639 g B1g (4) + 39 101 1.7787221938 48.4014915769 g B3g (6) + 40 112 1.7787221938 48.4014915769 g B2g (7) + 41 11 1.7898432666 48.7041113541 g Ag (1) + 42 70 1.7898432666 48.7041113541 g B1g (4) + 43 12 1.8330308347 49.8793048260 Ag Ag (1) + 44 84 1.9151256964 52.1132195834 Au B1u (5) + 45 33 1.9196752076 52.2370180777 u B2u (2) + 46 53 1.9196752076 52.2370180777 u B3u (3) + 47 85 1.9333833048 52.6100343661 u B1u (5) + 48 121 1.9333833048 52.6100343661 u Au (8) + 49 54 1.9564984235 53.2390287245 u B3u (3) + 50 34 1.9564984235 53.2390287245 u B2u (2) + 51 13 2.1734616880 59.1428992966 Ag Ag (1) + 52 113 2.1902626740 59.6000773680 g B2g (7) + 53 102 2.1902626740 59.6000773680 g B3g (6) + 54 14 2.2407514486 60.9739467731 g Ag (1) + 55 71 2.2407514486 60.9739467731 g B1g (4) + 56 86 3.6422833655 99.1115691096 Au B1u (5) + 57 55 3.7218998537 101.2780438961 u B3u (3) + 58 35 3.7218998537 101.2780438961 u B2u (2) + 59 87 5.1307825851 139.6156920664 Au B1u (5) + 60 56 5.1327029974 139.6679491397 u B3u (3) + 61 36 5.1327029974 139.6679491397 u B2u (2) + 62 88 5.1384688358 139.8248455794 u B1u (5) + 63 122 5.1384688358 139.8248455794 u Au (8) + 64 57 5.1480942231 140.0867656838 u B3u (3) + 65 37 5.1480942231 140.0867656838 u B2u (2) + 66 123 5.1616036971 140.4543771594 Au (8) + 67 89 5.1616036971 140.4543771594 B1u (5) + 68 58 5.1790335657 140.9286679976 u B3u (3) + 69 38 5.1790335657 140.9286679976 u B2u (2) + 70 15 5.8959325101 160.4364800331 Ag Ag (1) + 71 114 5.9002148803 160.5530092514 g B2g (7) + 72 103 5.9002148803 160.5530092514 g B3g (6) + 73 72 5.9130939478 160.9034664945 g B1g (4) + 74 16 5.9130939478 160.9034664945 g Ag (1) + 75 104 5.9346742413 161.4906961355 g B3g (6) + 76 115 5.9346742413 161.4906961355 g B2g (7) + 77 17 5.9651561541 162.3201511493 g Ag (1) + 78 73 5.9651561541 162.3201511493 g B1g (4) + 79 90 6.1347285181 166.9344497622 Au B1u (5) + 80 59 6.1444987721 167.2003118882 u B3u (3) + 81 39 6.1444987721 167.2003118882 u B2u (2) + 82 124 6.1739730775 168.0023485120 u Au (8) + 83 91 6.1739730775 168.0023485120 u B1u (5) + 84 60 6.2237344008 169.3564229600 u B3u (3) + 85 40 6.2237344008 169.3564229600 u B2u (2) + 86 18 7.0022226525 190.5401652495 Ag Ag (1) + 87 116 7.0267070191 191.2064187373 g B2g (7) + 88 105 7.0267070191 191.2064187373 g B3g (6) + 89 19 7.1017326427 193.2479697460 g Ag (1) + 90 74 7.1017326427 193.2479697460 g B1g (4) + 91 20 8.7837683106 239.0184871957 Ag Ag (1) + 92 92 14.1624130398 385.3788510951 Au B1u (5) + 93 61 14.2500363263 387.7632019401 u B3u (3) + 94 41 14.2500363263 387.7632019401 u B2u (2) + 95 93 14.8604852098 404.3743605552 Au B1u (5) + 96 62 14.8646380579 404.4873652955 u B2u (3) + 97 42 14.8646380579 404.4873652955 u B3u (2) + 98 125 14.8771073053 404.8266707667 u Au (8) + 99 94 14.8771073053 404.8266707667 u B1u (5) + 100 43 14.8979253725 405.3931591744 u B2u (2) + 101 63 14.8979253725 405.3931591744 u B3u (3) + 102 126 14.9271473355 406.1883292153 Au (8) + 103 95 14.9271473355 406.1883292153 B1u (5) + 104 64 14.9648525389 407.2143399591 u B3u (3) + 105 44 14.9648525389 407.2143399591 u B2u (2) + 106 21 17.6087974486 479.1597385876 Ag Ag (1) + 107 117 17.6164298986 479.3674281090 g B2g (7) + 108 106 17.6164298986 479.3674281090 g B3g (6) + 109 75 17.6393657852 479.9915453133 g B1g (4) + 110 22 17.6393657852 479.9915453133 g Ag (1) + 111 96 17.6704212468 480.8366073853 Au B1u (5) + 112 118 17.6777236856 481.0353168483 g B2g (7) + 113 107 17.6777236856 481.0353168483 g B3g (6) + 114 45 17.6837276685 481.1986935294 u B2u (2) + 115 65 17.6837276685 481.1986935294 u B3u (3) + 116 97 17.7238036871 482.2892174368 u B1u (5) + 117 127 17.7238036871 482.2892174368 u Au (8) + 118 76 17.7317115139 482.5044003436 g B1g (4) + 119 23 17.7317115139 482.5044003436 g Ag (1) + 120 66 17.7911848142 484.1227511194 u B3u (3) + 121 46 17.7911848142 484.1227511194 u B2u (2) + 122 24 20.4904080210 557.5723486820 Ag Ag (1) + 123 119 20.5163518740 558.2783168115 g B2g (7) + 124 108 20.5163518740 558.2783168115 g B3g (6) + 125 77 20.5954168030 560.4297829087 g B1g (4) + 126 25 20.5954168030 560.4297829087 g Ag (1) + 127 26 58.2054394562 1583.8505290086 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.80/ 1.09 seconds. +--executable xvscf finished with status 0 in 1.14 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 126 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 126 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 97999 AO integrals were read. + 126739 MO integrals (Spin case AAAA) were written to HF2AA. + 126739 MO integrals (Spin case BBBB) were written to HF2BB. + 252289 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 495047 AO integrals were read. + 580716 MO integrals (Spin case AAAA) were written to HF2AA. + 580716 MO integrals (Spin case BBBB) were written to HF2BB. + 1161432 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 824535 AO integrals were read. + 1041621 MO integrals (Spin case AAAA) were written to HF2AA. + 1041620 MO integrals (Spin case BBBB) were written to HF2BB. + 2076430 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1901362 AO integrals were read. + 2287665 MO integrals (Spin case AAAA) were written to HF2AA. + 2287665 MO integrals (Spin case BBBB) were written to HF2BB. + 4575330 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.6629138 1 64 17.6178792 3 + 2 -2.0438928 2 65 17.6714465 3 + 3 -2.0438928 3 66 -0.1778833 4 + 4 -0.4339176 1 67 0.4001940 4 + 5 -0.1813110 1 68 1.7658455 4 + 6 -0.1778833 1 69 1.7819810 4 + 7 0.0138526 1 70 2.0900909 4 + 8 0.4001940 1 71 5.8852190 4 + 9 0.4073255 1 72 5.9210155 4 + 10 1.7604715 1 73 6.9287084 4 + 11 1.7627628 1 74 17.5839514 4 + 12 1.7658455 1 75 17.6436534 4 + 13 1.7819810 1 76 20.4702148 4 + 14 2.0900909 1 77 -1.2238260 5 + 15 2.1092868 1 78 -0.3267262 5 + 16 5.8733084 1 79 -0.0872727 5 + 17 5.8852190 1 80 0.3185052 5 + 18 5.9210155 1 81 0.3230593 5 + 19 6.9244215 1 82 0.7367647 5 + 20 6.9287084 1 83 1.8970990 5 + 21 8.6946525 1 84 1.9070239 5 + 22 17.5640983 1 85 3.6045588 5 + 23 17.5839514 1 86 5.1225798 5 + 24 17.6436534 1 87 5.1290270 5 + 25 20.4323934 1 88 5.1484295 5 + 26 20.4702148 1 89 6.0857506 5 + 27 58.1667692 1 90 6.1026381 5 + 28 -0.3366598 2 91 14.1284429 5 + 29 -0.0996035 2 92 14.8341356 5 + 30 0.3196387 2 93 14.8467842 5 + 31 0.3288302 2 94 14.8848228 5 + 32 0.6997225 2 95 17.6112123 5 + 33 1.8995703 2 96 17.6379178 5 + 34 1.9195563 2 97 -0.1805257 6 + 35 3.5745949 2 98 0.4053519 6 + 36 5.1241907 2 99 1.7618325 6 + 37 5.1371003 2 100 1.7725571 6 + 38 5.1630420 2 101 2.1038174 6 + 39 6.0899646 2 102 5.8762844 6 + 40 6.1238627 2 103 5.9001269 6 + 41 14.1326061 2 104 6.9254443 6 + 42 14.8372963 2 105 17.5690593 6 + 43 14.8626166 2 106 17.6088019 6 + 44 14.9134439 2 107 20.4417743 6 + 45 17.6178792 2 108 -0.1805257 7 + 46 17.6714465 2 109 0.4053519 7 + 47 -0.3366598 3 110 1.7618325 7 + 48 -0.0996035 3 111 1.7725571 7 + 49 0.3196387 3 112 2.1038174 7 + 50 0.3288302 3 113 5.8762844 7 + 51 0.6997225 3 114 5.9001269 7 + 52 1.8995703 3 115 6.9254443 7 + 53 1.9195563 3 116 17.5690593 7 + 54 3.5745949 3 117 17.6088019 7 + 55 5.1241907 3 118 20.4417743 7 + 56 5.1371003 3 119 0.3230593 8 + 57 5.1630420 3 120 1.9070239 8 + 58 6.0899646 3 121 5.1290270 8 + 59 6.1238627 3 122 5.1484295 8 + 60 14.1326061 3 123 6.1026381 8 + 61 14.8372963 3 124 14.8467842 8 + 62 14.8626166 3 125 14.8848228 8 + 63 14.9134439 3 126 17.6379178 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.2961340 1 64 17.6837277 3 + 2 -0.4200337 1 65 17.7911848 3 + 3 -0.1753215 1 66 -0.1637277 4 + 4 -0.1637277 1 67 0.4675725 4 + 5 0.0375530 1 68 1.7708540 4 + 6 0.4352802 1 69 1.7898433 4 + 7 0.4675725 1 70 2.2407514 4 + 8 1.7646005 1 71 5.9130939 4 + 9 1.7708540 1 72 5.9651562 4 + 10 1.7898433 1 73 7.1017326 4 + 11 1.8330308 1 74 17.6393658 4 + 12 2.1734617 1 75 17.7317115 4 + 13 2.2407514 1 76 20.5954168 4 + 14 5.8959325 1 77 -1.1297832 5 + 15 5.9130939 1 78 -0.3213509 5 + 16 5.9651562 1 79 -0.0805928 5 + 17 7.0022227 1 80 0.3205375 5 + 18 7.1017326 1 81 0.3260136 5 + 19 8.7837683 1 82 0.7584394 5 + 20 17.6087974 1 83 1.9151257 5 + 21 17.6393658 1 84 1.9333833 5 + 22 17.7317115 1 85 3.6422834 5 + 23 20.4904080 1 86 5.1307826 5 + 24 20.5954168 1 87 5.1384688 5 + 25 58.2054395 1 88 5.1616037 5 + 26 -1.0368402 2 89 6.1347285 5 + 27 -0.3100345 2 90 6.1739731 5 + 28 -0.0665909 2 91 14.1624130 5 + 29 0.3219034 2 92 14.8604852 5 + 30 0.3329329 2 93 14.8771073 5 + 31 0.8009336 2 94 14.9271473 5 + 32 1.9196752 2 95 17.6704212 5 + 33 1.9564984 2 96 17.7238037 5 + 34 3.7218999 2 97 -0.1723826 6 + 35 5.1327030 2 98 0.4434370 6 + 36 5.1480942 2 99 1.7661607 6 + 37 5.1790336 2 100 1.7787222 6 + 38 6.1444988 2 101 2.1902627 6 + 39 6.2237344 2 102 5.9002149 6 + 40 14.2500363 2 103 5.9346742 6 + 41 14.8646381 2 104 7.0267070 6 + 42 14.8979254 2 105 17.6164299 6 + 43 14.9648525 2 106 17.6777237 6 + 44 17.6837277 2 107 20.5163519 6 + 45 17.7911848 2 108 -0.1723826 7 + 46 -1.0368402 3 109 0.4434370 7 + 47 -0.3100345 3 110 1.7661607 7 + 48 -0.0665909 3 111 1.7787222 7 + 49 0.3219034 3 112 2.1902627 7 + 50 0.3329329 3 113 5.9002149 7 + 51 0.8009336 3 114 5.9346742 7 + 52 1.9196752 3 115 7.0267070 7 + 53 1.9564984 3 116 17.6164299 7 + 54 3.7218999 3 117 17.6777237 7 + 55 5.1327030 3 118 20.5163519 7 + 56 5.1480942 3 119 0.3260136 8 + 57 5.1790336 3 120 1.9333833 8 + 58 6.1444988 3 121 5.1384688 8 + 59 6.2237344 3 122 5.1616037 8 + 60 14.2500363 3 123 6.1739731 8 + 61 14.8646381 3 124 14.8771073 8 + 62 14.8979254 3 125 14.9271473 8 + 63 14.9648525 3 126 17.7238037 8 +------------------------------------------------------------------------ + -2.66291380313431 -2.04389282700385 -2.04389282700383 + -0.433917607582271 -0.181311021766431 -0.177883312423063 + 1.385255403293100E-002 0.400194032539329 0.407325497610834 + 1.76047148448506 1.76276276024530 1.76584552608923 + 1.78198095348828 2.09009090352372 2.10928681877400 + 5.87330838739187 5.88521904987546 5.92101553921507 + 6.92442147366756 6.92870838885692 8.69465250609826 + 17.5640983073296 17.5839514133902 17.6436534171222 + 20.4323933935500 20.4702148078545 58.1667691851721 + -0.336659796617568 -9.960349566837037E-002 0.319638659459985 + 0.328830169113418 0.699722469386188 1.89957033151583 + 1.91955632806993 3.57459485825933 5.12419069840005 + 5.13710026024625 5.16304196108393 6.08996456136542 + 6.12386267188541 14.1326060614562 14.8372962831546 + 14.8626165982027 14.9134438957005 17.6178792300707 + 17.6714465428131 -0.336659796617580 -9.960349566837481E-002 + 0.319638659459981 0.328830169113424 0.699722469386165 + 1.89957033151584 1.91955632806994 3.57459485825930 + 5.12419069840004 5.13710026024623 5.16304196108393 + 6.08996456136541 6.12386267188539 14.1326060614559 + 14.8372962831547 14.8626165982028 14.9134438957005 + 17.6178792300708 17.6714465428131 -0.177883312423068 + 0.400194032539329 1.76584552608923 1.78198095348828 + 2.09009090352375 5.88521904987544 5.92101553921508 + 6.92870838885692 17.5839514133902 17.6436534171221 + 20.4702148078544 -1.22382600776107 -0.326726168572824 + -8.727268759292407E-002 0.318505222065438 0.323059254714644 + 0.736764687534446 1.89709902199484 1.90702394880501 + 3.60455875191911 5.12257983780041 5.12902704939427 + 5.14842948438560 6.08575055943033 6.10263810215784 + 14.1284429261265 14.8341355898581 14.8467841500661 + 14.8848227946754 17.6112122901995 17.6379177526536 + -0.180525696548165 0.405351898291282 1.76183249292022 + 1.77255710502896 2.10381738975842 5.87628441007636 + 5.90012690789766 6.92544431436487 17.5690592575552 + 17.6088018980894 20.4417742759804 -0.180525696548164 + 0.405351898291284 1.76183249292022 1.77255710502896 + 2.10381738975843 5.87628441007635 5.90012690789766 + 6.92544431436484 17.5690592575551 17.6088018980894 + 20.4417742759804 0.323059254714640 1.90702394880501 + 5.12902704939431 5.14842948438560 6.10263810215781 + 14.8467841500660 14.8848227946753 17.6379177526536 + -2.29613400301373 -0.420033728833434 -0.175321478710397 + -0.163727689305595 3.755302902153663E-002 0.435280171810389 + 0.467572512134808 1.76460048139011 1.77085400457360 + 1.78984326662546 1.83303083466276 2.17346168797102 + 2.24075144864313 5.89593251011028 5.91309394782689 + 5.96515615407128 7.00222265250700 7.10173264274248 + 8.78376831057085 17.6087974486308 17.6393657851773 + 17.7317115139252 20.4904080210066 20.5954168029792 + 58.2054394562162 -1.03684016855647 -0.310034494580734 + -6.659086955399421E-002 0.321903411517706 0.332932915154072 + 0.800933595742495 1.91967520760834 1.95649842354073 + 3.72189985372602 5.13270299736932 5.14809422308766 + 5.17903356569526 6.14449877208940 6.22373440080308 + 14.2500363263439 14.8646380578914 14.8979253724512 + 14.9648525388504 17.6837276685243 17.7911848141969 + -1.03684016855647 -0.310034494580738 -6.659086955399368E-002 + 0.321903411517704 0.332932915154071 0.800933595742477 + 1.91967520760834 1.95649842354073 3.72189985372596 + 5.13270299736931 5.14809422308764 5.17903356569525 + 6.14449877208939 6.22373440080305 14.2500363263438 + 14.8646380578914 14.8979253724512 14.9648525388504 + 17.6837276685244 17.7911848141969 -0.163727689305599 + 0.467572512134803 1.77085400457360 1.78984326662547 + 2.24075144864316 5.91309394782688 5.96515615407129 + 7.10173264274249 17.6393657851772 17.7317115139250 + 20.5954168029792 -1.12978317175817 -0.321350886106860 + -8.059277262305524E-002 0.320537518278626 0.326013585187546 + 0.758439423956281 1.91512569638134 1.93338330480126 + 3.64228336548183 5.13078258514310 5.13846883578308 + 5.16160369705372 6.13472851814778 6.17397307745929 + 14.1624130397983 14.8604852098476 14.8771073052736 + 14.9271473355259 17.6704212467662 17.7238036871291 + -0.172382606101904 0.443436979063697 1.76616074823868 + 1.77872219377350 2.19026267396627 5.90021488034484 + 5.93467424134958 7.02670701914206 17.6164298985634 + 17.6777236856060 20.5163518739561 -0.172382606101896 + 0.443436979063707 1.76616074823869 1.77872219377351 + 2.19026267396626 5.90021488034483 5.93467424134958 + 7.02670701914203 17.6164298985633 17.6777236856059 + 20.5163518739561 0.326013585187547 1.93338330480128 + 5.13846883578313 5.16160369705372 6.17397307745925 + 14.8771073052735 14.9271473355258 17.7238036871291 + @CHECKOUT-I, Total execution time (CPU/WALL): 2.45/ 191.28 seconds. +--executable xvtran finished with status 0 in 191.33 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3664085 + PPPH 357004 + PPHH 9076 + PHPH 6224 + PHHH 343 + HHHH 9 + + TOTAL 4036741 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3907970 + PPPH 126417 + PPHH 1164 + PHPH 1164 + PHHH 24 + HHHH 1 + + TOTAL 4036740 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 7560252 + PPPH1H 368943 + PPPH2H 122396 + PPHH 6125 + PHPH1P 1124 + PHPH2P 6453 + PHHH1P 62 + PHHH2P 123 + HHHH 3 + + TOTAL 8065481 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.100065142940 a.u. + E2(AA) = -0.015028743704 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.071998286104 a.u. + E2(SINGLE) = -0.004597790894 a.u. + E2(TOT) = -0.087027029808 a.u. + Total MP2 energy = -73.191689963642 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 70 14]-0.00978 [ 2 1 101 77]-0.00919 [ 3 1 112 77]-0.00919 +[ 3 1 109 77] 0.00905 [ 2 1 98 77] 0.00905 [ 3 2 51 32]-0.00858 +[ 3 2 67 8]-0.00841 [ 3 2 67 14] 0.00810 [ 3 2 70 8] 0.00810 +[ 3 2 51 35]-0.00610 [ 3 2 54 32]-0.00610 [ 3 2 54 35]-0.00600 +[ 3 1 51 11] 0.00538 [ 2 1 32 11] 0.00538 [ 3 2 51 29]-0.00535 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2852 symmetry allowed elements): 0.0441194235. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 77 77]-0.06573 [ 2 1 101 77]-0.01808 [ 3 1 112 77]-0.01808 +[ 3 1 14 46] 0.01761 [ 2 1 14 26]-0.01761 [ 2 1 70 46]-0.01761 +[ 3 1 70 26]-0.01761 [ 2 1 98 77] 0.01732 [ 3 1 109 77] 0.01732 +[ 3 1 8 46]-0.01716 [ 3 1 67 26] 0.01716 [ 2 1 67 46] 0.01716 +[ 2 1 8 26] 0.01716 [ 2 1 15 26]-0.00989 [ 3 1 15 46]-0.00989 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6125 symmetry allowed elements): 0.1171712857. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 3.37/ 83.09 seconds. +--executable xintprc finished with status 0 in 83.57 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.091681425814 a.u. + transposing abij + The total correlation energy is -0.105165584924 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.28454356E-01. + Largest element of DIIS residual : -0.28454356E-01. + transposing abij + The total correlation energy is -0.109514108797 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14699940E-01. + Largest element of DIIS residual : -0.49870946E-02. + transposing abij + The total correlation energy is -0.112489715092 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.26768215E-02. + Largest element of DIIS residual : -0.29721603E-03. + transposing abij + The total correlation energy is -0.112878253434 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.29675416E-03. + Largest element of DIIS residual : -0.75782173E-04. + transposing abij + The total correlation energy is -0.112924156110 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.17185968E-04. + Largest element of DIIS residual : 0.10573080E-04. + transposing abij + The total correlation energy is -0.112921770013 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.83024948E-05. + Largest element of DIIS residual : 0.24075186E-05. + transposing abij + The total correlation energy is -0.112924117090 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.12138749E-05. + Largest element of DIIS residual : -0.80659988E-06. + transposing abij + The total correlation energy is -0.112924386911 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.49313456E-06. + Largest element of DIIS residual : 0.27479938E-06. + transposing abij + The total correlation energy is -0.112924532746 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.16836848E-06. + Largest element of DIIS residual : 0.81911874E-07. + transposing abij + The total correlation energy is -0.112924531568 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.12103061E-06. + Largest element of DIIS residual : 0.61284774E-07. + transposing abij + The total correlation energy is -0.112924560729 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.39913288E-07. + Largest element of DIIS residual : 0.76423033E-08. + transposing abij + The total correlation energy is -0.112924570171 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10877775E-07. + Largest element of DIIS residual : -0.21473409E-08. + transposing abij + The total correlation energy is -0.112924569173 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.15282758E-07. + Largest element of DIIS residual : 0.22469384E-08. + transposing abij + The total correlation energy is -0.112924571123 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.93785701E-08. + Largest element of DIIS residual : 0.22602768E-08. + transposing abij + The total correlation energy is -0.112924571846 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.52527648E-08. + Largest element of DIIS residual : 0.81283076E-09. + transposing abij + The total correlation energy is -0.112924572286 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.94011327E-09. + Largest element of DIIS residual : 0.32811410E-09. + transposing abij + The total correlation energy is -0.112924572494 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.53053336E-09. + Largest element of DIIS residual : 0.51294888E-10. + transposing abij + The total correlation energy is -0.112924572390 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.10829820E-08. + Largest element of DIIS residual : 0.10462360E-09. + transposing abij + The total correlation energy is -0.112924572495 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.14472354E-09. + Largest element of DIIS residual : 0.17784265E-10. + transposing abij + The total correlation energy is -0.112924572487 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.12079306E-09. + Largest element of DIIS residual : 0.24260722E-11. + transposing abij + The total correlation energy is -0.112924572478 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.22429148E-09. + Largest element of DIIS residual : 0.27884892E-11. + transposing abij + The total correlation energy is -0.112924572483 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.15255336E-09. + Largest element of DIIS residual : -0.47585618E-11. + transposing abij + The total correlation energy is -0.112924572490 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.59453848E-11. + Largest element of DIIS residual : 0.78044744E-12. + Amplitude equations converged in 23iterations. + The total correlation energy is -0.112924572491 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 4 ] 0.01342 [ 1 7 ] 0.01329 [ 1 11 ]-0.01037 +[ 1 15 ] 0.00921 [ 1 9 ]-0.00880 [ 1 5 ] 0.00467 +[ 1 19 ]-0.00417 [ 1 10 ]-0.00131 [ 1 21 ] 0.00099 +[ 3 51 ] 0.00079 [ 2 32 ] 0.00079 [ 1 25 ] 0.00047 +[ 3 54 ] 0.00038 [ 2 35 ] 0.00038 [ 3 48 ] 0.00028 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 62 symmetry allowed elements): 0.0258929436. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 51 32]-0.01040 [ 3 2 70 14]-0.01038 [ 2 1 98 77] 0.00940 +[ 3 1 109 77] 0.00940 [ 3 2 67 8]-0.00887 [ 2 1 101 77]-0.00887 +[ 3 1 112 77]-0.00887 [ 3 2 67 14] 0.00860 [ 3 2 70 8] 0.00860 +[ 3 2 51 35]-0.00720 [ 3 2 54 32]-0.00720 [ 3 2 54 35]-0.00676 +[ 3 2 51 29]-0.00653 [ 3 2 48 32]-0.00653 [ 3 2 47 32]-0.00640 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2852 symmetry allowed elements): 0.0483808418. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ] 0.01852 [ 1 12 ]-0.01803 [ 1 3 ]-0.01018 +[ 1 2 ]-0.00976 [ 1 5 ]-0.00925 [ 1 17 ] 0.00713 +[ 1 11 ] 0.00566 [ 1 23 ]-0.00080 [ 1 14 ]-0.00030 +[ 1 8 ] 0.00025 [ 1 25 ]-0.00011 [ 1 20 ]-0.00010 +[ 1 19 ]-0.00007 [ 1 24 ]-0.00000 [ 1 7 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 24 symmetry allowed elements): 0.0321872564. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 77 77]-0.12526 [ 2 1 98 77] 0.02344 [ 3 1 109 77] 0.02344 +[ 3 1 8 46]-0.02300 [ 3 1 67 26] 0.02300 [ 2 1 67 46] 0.02300 +[ 2 1 8 26] 0.02300 [ 2 1 101 77]-0.02247 [ 3 1 112 77]-0.02247 +[ 3 1 14 46] 0.02162 [ 2 1 14 26]-0.02162 [ 3 1 70 26]-0.02162 +[ 2 1 70 46]-0.02162 [ 1 1 77 78]-0.01657 [ 1 1 77 79]-0.01539 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6125 symmetry allowed elements): 0.1762898280. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.091681425814 -73.191746568754 DIIS + 1 -0.105165584924 -73.205230727864 DIIS + 2 -0.109514108797 -73.209579251737 DIIS + 3 -0.112489715092 -73.212554858032 DIIS + 4 -0.112878253434 -73.212943396374 DIIS + 5 -0.112924156110 -73.212989299050 DIIS + 6 -0.112921770013 -73.212986912953 DIIS + 7 -0.112924117090 -73.212989260030 DIIS + 8 -0.112924386911 -73.212989529851 DIIS + 9 -0.112924532746 -73.212989675686 DIIS + 10 -0.112924531568 -73.212989674508 DIIS + 11 -0.112924560729 -73.212989703669 DIIS + 12 -0.112924570171 -73.212989713110 DIIS + 13 -0.112924569173 -73.212989712113 DIIS + 14 -0.112924571123 -73.212989714063 DIIS + 15 -0.112924571846 -73.212989714786 DIIS + 16 -0.112924572286 -73.212989715226 DIIS + 17 -0.112924572494 -73.212989715434 DIIS + 18 -0.112924572390 -73.212989715330 DIIS + 19 -0.112924572495 -73.212989715435 DIIS + 20 -0.112924572487 -73.212989715427 DIIS + 21 -0.112924572478 -73.212989715418 DIIS + 22 -0.112924572483 -73.212989715423 DIIS + 23 -0.112924572491 -73.212989715431 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -73.10006514293988 a.u. + The correlation energy is -0.11292457249075 a.u. + The total energy is -73.21298971543064 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 145.63/ 168.41 seconds. +--executable xvcc finished with status 0 in 168.47 seconds (walltime). + The final electronic energy is -73.212989715430638 a.u. + This computation required 455.29 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 09:28:59 EDT 2024 + diff --git a/O++/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt b/O++/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..6e45924 --- /dev/null +++ b/O++/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt @@ -0,0 +1,1353 @@ +Starting run at: Tue Mar 26 09:20:53 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra283 + Tue Mar 26 09:20:54 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 127 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.21/ 0.34 seconds. +--executable xjoda finished with status 0 in 0.41 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 6 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 15 7 + 164200.000000000 2.600000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 24590.0000000000 2.050000000000000E-004 -4.600000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5592.00000000000 1.076000000000000E-003 -2.440000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1582.00000000000 4.522000000000000E-003 -1.031000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 516.100000000000 1.610800000000000E-002 -3.688000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 187.200000000000 4.908500000000000E-002 -1.151400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 73.9300000000000 0.124857000000000 -3.043500000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.2200000000000 0.251686000000000 -6.814700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 13.8100000000000 0.362420000000000 -0.120368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.25600000000000 0.279051000000000 -0.148260000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.77600000000000 6.355200000000000E-002 9.905000000000001E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.13800000000000 1.063000000000000E-003 0.384286000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.460000000000000 1.144000000000000E-003 0.536805000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.182900000000000 -4.000000000000000E-005 0.202687000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.550000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 9 6 + 195.500000000000 9.180000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 46.1600000000000 7.388000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.5800000000000 3.495800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 5.29600000000000 0.115431000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.09400000000000 0.256803000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.847100000000000 0.373938000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.336800000000000 0.343447000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.128500000000000 0.129706000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 4.460000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.87900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.30700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.905000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.355000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.131000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 4.01600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.55400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.601000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.05/ 0.05 SECONDS. + @TWOEL-I, 97999 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 824535 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 495047 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1901362 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 3318943. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 10.33/ 10.35 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 10.40/ 10.43 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 10.47 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 127 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 26 + 2 20 + 3 20 + 4 11 + 5 20 + 6 11 + 7 11 + 8 8 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 1077901 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.917559142674790 0.9112441383D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.830948248348179 0.8221828595D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.096496518587585 0.7054947898D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.099967113124251 0.1038530343D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.100063577339370 0.1757918518D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.100065087754984 0.1164915985D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.100065142580192 0.2033832463D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.100065142936415 0.2144887632D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.100065142939997 0.2729657601D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.100065142939840 0.1987246536D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.100065142939926 0.9772065879D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.100065142940082 0.4136642140D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -73.100065142939883 0.5441846973D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3130136897 -607.1679703192 Ag Ag (1) + 2 2 -2.6629138031 -72.4615684582 Ag Ag (1) + 3 27 -2.0438928270 -55.6171513441 u B2u (2) + 4 47 -2.0438928270 -55.6171513441 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 78 -1.2238260078 -33.3019987121 Au B1u (5) + 6 3 -0.4339176076 -11.8074983839 Ag Ag (1) + 7 48 -0.3366597966 -9.1609788011 u B3u (3) + 8 28 -0.3366597966 -9.1609788011 u B2u (2) + 9 79 -0.3267261686 -8.8906710398 Au B1u (5) + 10 4 -0.1813110218 -4.9337237279 Ag Ag (1) + 11 98 -0.1805256965 -4.9123539423 g B3g (6) + 12 109 -0.1805256965 -4.9123539423 g B2g (7) + 13 67 -0.1778833124 -4.8404510148 g B1g (4) + 14 5 -0.1778833124 -4.8404510148 g Ag (1) + 15 49 -0.0996034957 -2.7103489086 u B3u (3) + 16 29 -0.0996034957 -2.7103489086 u B2u (2) + 17 80 -0.0872726876 -2.3748105624 Au B1u (5) + 18 6 0.0138525540 0.3769471589 Ag Ag (1) + 19 81 0.3185052221 8.6669677125 Au B1u (5) + 20 50 0.3196386595 8.6978101120 u B3u (3) + 21 30 0.3196386595 8.6978101120 u B2u (2) + 22 120 0.3230592547 8.7908892410 u Au (8) + 23 82 0.3230592547 8.7908892410 u B1u (5) + 24 31 0.3288301691 8.9479238052 u B2u (2) + 25 51 0.3288301691 8.9479238052 u B3u (3) + 26 7 0.4001940325 10.8898332538 g Ag (1) + 27 68 0.4001940325 10.8898332538 g B1g (4) + 28 99 0.4053518983 11.0301859163 g B3g (6) + 29 110 0.4053518983 11.0301859163 g B2g (7) + 30 8 0.4073254976 11.0838902841 Ag Ag (1) + 31 52 0.6997224694 19.0404163881 u B3u (3) + 32 32 0.6997224694 19.0404163881 u B2u (2) + 33 83 0.7367646875 20.0483863881 Au B1u (5) + 34 9 1.7604714845 47.9048645291 Ag Ag (1) + 35 111 1.7618324929 47.9418994514 g B2g (7) + 36 100 1.7618324929 47.9418994514 g B3g (6) + 37 10 1.7627627602 47.9672133123 Ag Ag (1) + 38 11 1.7658455261 48.0510996356 g Ag (1) + 39 69 1.7658455261 48.0510996356 g B1g (4) + 40 101 1.7725571050 48.2337309833 g B3g (6) + 41 112 1.7725571050 48.2337309833 g B2g (7) + 42 12 1.7819809535 48.4901669369 g Ag (1) + 43 70 1.7819809535 48.4901669369 g B1g (4) + 44 84 1.8970990220 51.6226888353 Au B1u (5) + 45 33 1.8995703315 51.6899365861 u B2u (2) + 46 53 1.8995703315 51.6899365861 u B3u (3) + 47 85 1.9070239488 51.8927598239 u B1u (5) + 48 121 1.9070239488 51.8927598239 u Au (8) + 49 34 1.9195563281 52.2337832010 u B2u (2) + 50 54 1.9195563281 52.2337832010 u B3u (3) + 51 13 2.0900909035 56.8742649166 g Ag (1) + 52 71 2.0900909035 56.8742649166 g B1g (4) + 53 102 2.1038173898 57.2477815963 g B3g (6) + 54 113 2.1038173898 57.2477815963 g B2g (7) + 55 14 2.1092868188 57.3966123262 Ag Ag (1) + 56 55 3.5745948583 97.2696711878 u B3u (3) + 57 35 3.5745948583 97.2696711878 u B2u (2) + 58 86 3.6045587519 98.0850301863 Au B1u (5) + 59 87 5.1225798378 139.3924839635 Au B1u (5) + 60 56 5.1241906984 139.4363177089 u B3u (3) + 61 36 5.1241906984 139.4363177089 u B2u (2) + 62 88 5.1290270494 139.5679215100 u B1u (5) + 63 122 5.1290270494 139.5679215100 u Au (8) + 64 57 5.1371002602 139.7876047458 u B3u (3) + 65 37 5.1371002602 139.7876047458 u B2u (2) + 66 89 5.1484294844 140.0958886075 B1u (5) + 67 123 5.1484294844 140.0958886075 Au (8) + 68 58 5.1630419611 140.4935143133 u B3u (3) + 69 38 5.1630419611 140.4935143133 u B2u (2) + 70 15 5.8733083874 159.8208463558 Ag Ag (1) + 71 114 5.8762844101 159.9018280500 g B2g (7) + 72 103 5.8762844101 159.9018280500 g B3g (6) + 73 72 5.8852190499 160.1449519591 g B1g (4) + 74 16 5.8852190499 160.1449519591 g Ag (1) + 75 104 5.9001269079 160.5506153995 g B3g (6) + 76 115 5.9001269079 160.5506153995 g B2g (7) + 77 17 5.9210155392 161.1190239549 g Ag (1) + 78 73 5.9210155392 161.1190239549 g B1g (4) + 79 90 6.0857505594 165.6016917494 Au B1u (5) + 80 59 6.0899645614 165.7163605717 u B3u (3) + 81 39 6.0899645614 165.7163605717 u B2u (2) + 82 124 6.1026381022 166.0612251493 u Au (8) + 83 91 6.1026381022 166.0612251493 u B1u (5) + 84 60 6.1238626719 166.6387750536 u B3u (3) + 85 40 6.1238626719 166.6387750536 u B2u (2) + 86 18 6.9244214737 188.4230875432 Ag Ag (1) + 87 116 6.9254443144 188.4509204535 g B2g (7) + 88 105 6.9254443144 188.4509204535 g B3g (6) + 89 19 6.9287083889 188.5397404360 g Ag (1) + 90 74 6.9287083889 188.5397404360 g B1g (4) + 91 20 8.6946525061 236.5935228732 Ag Ag (1) + 92 92 14.1284429261 384.4544773078 Au B1u (5) + 93 61 14.1326060615 384.5677619794 u B3u (3) + 94 41 14.1326060615 384.5677619794 u B2u (2) + 95 93 14.8341355899 403.6573509432 Au B1u (5) + 96 42 14.8372962832 403.7433577803 u B2u (2) + 97 62 14.8372962832 403.7433577803 u B3u (3) + 98 125 14.8467841501 404.0015357645 u Au (8) + 99 94 14.8467841501 404.0015357645 u B1u (5) + 100 43 14.8626165982 404.4323585809 u B2u (2) + 101 63 14.8626165982 404.4323585809 u B3u (3) + 102 126 14.8848227947 405.0366199070 Au (8) + 103 95 14.8848227947 405.0366199070 B1u (5) + 104 64 14.9134438957 405.8154396603 u B3u (3) + 105 44 14.9134438957 405.8154396603 u B2u (2) + 106 21 17.5640983073 477.9434131160 Ag Ag (1) + 107 117 17.5690592576 478.0784074347 g B2g (7) + 108 106 17.5690592576 478.0784074347 g B3g (6) + 109 75 17.5839514134 478.4836435967 g B1g (4) + 110 22 17.5839514134 478.4836435967 g Ag (1) + 111 107 17.6088018981 479.1598596636 g B3g (6) + 112 118 17.6088018981 479.1598596636 g B2g (7) + 113 96 17.6112122902 479.2254497674 Au B1u (5) + 114 45 17.6178792301 479.4068664244 u B2u (2) + 115 65 17.6178792301 479.4068664244 u B3u (3) + 116 97 17.6379177527 479.9521423451 u B1u (5) + 117 127 17.6379177527 479.9521423451 u Au (8) + 118 76 17.6436534171 480.1082177100 g B1g (4) + 119 23 17.6436534171 480.1082177100 g Ag (1) + 120 66 17.6714465428 480.8645071091 u B3u (3) + 121 46 17.6714465428 480.8645071091 u B2u (2) + 122 24 20.4323933936 555.9936904115 Ag Ag (1) + 123 119 20.4417742760 556.2489572000 g B3g (7) + 124 108 20.4417742760 556.2489572000 g B2g (6) + 125 77 20.4702148079 557.0228634169 g B1g (4) + 126 25 20.4702148079 557.0228634169 g Ag (1) + 127 26 58.1667691852 1582.7982574370 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2101340333 -604.3684725442 Ag Ag (1) + 2 2 -2.2961340030 -62.4809826938 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 78 -1.1297831718 -30.7429630456 Au B1u (5) + 4 27 -1.0368401686 -28.2138553511 u B2u (2) + 5 47 -1.0368401686 -28.2138553511 u B3u (3) + 6 3 -0.4200337288 -11.4296988362 Ag Ag (1) + 7 79 -0.3213508861 -8.7444021678 Au B1u (5) + 8 48 -0.3100344946 -8.4364674993 u B3u (3) + 9 28 -0.3100344946 -8.4364674993 u B2u (2) + 10 4 -0.1753214787 -4.7707399754 Ag Ag (1) + 11 98 -0.1723826061 -4.6907691861 g B3g (6) + 12 109 -0.1723826061 -4.6907691861 g B2g (7) + 13 67 -0.1637276893 -4.4552569269 g B1g (4) + 14 5 -0.1637276893 -4.4552569269 g Ag (1) + 15 80 -0.0805927726 -2.1930408351 Au B1u (5) + 16 29 -0.0665908696 -1.8120296824 u B2u (2) + 17 49 -0.0665908696 -1.8120296824 u B3u (3) + 18 6 0.0375530290 1.0218698705 Ag Ag (1) + 19 81 0.3205375183 8.7222693040 Au B1u (5) + 20 50 0.3219034115 8.7594371486 u B3u (3) + 21 30 0.3219034115 8.7594371486 u B2u (2) + 22 82 0.3260135852 8.8712806601 u B1u (5) + 23 120 0.3260135852 8.8712806601 u Au (8) + 24 51 0.3329329152 9.0595652007 u B3u (3) + 25 31 0.3329329152 9.0595652007 u B2u (2) + 26 7 0.4352801718 11.8445756416 Ag Ag (1) + 27 99 0.4434369791 12.0665336510 g B3g (6) + 28 110 0.4434369791 12.0665336510 g B2g (7) + 29 68 0.4675725121 12.7232948950 g B1g (4) + 30 8 0.4675725121 12.7232948950 g Ag (1) + 31 83 0.7584394240 20.6381859509 Au B1u (5) + 32 52 0.8009335957 21.7945111517 u B3u (3) + 33 32 0.8009335957 21.7945111517 u B2u (2) + 34 9 1.7646004814 48.0172202469 Ag Ag (1) + 35 100 1.7661607482 48.0596772664 g B3g (6) + 36 111 1.7661607482 48.0596772664 g B2g (7) + 37 10 1.7708540046 48.1873872639 g Ag (1) + 38 69 1.7708540046 48.1873872639 g B1g (4) + 39 101 1.7787221938 48.4014915769 g B3g (6) + 40 112 1.7787221938 48.4014915769 g B2g (7) + 41 11 1.7898432666 48.7041113541 g Ag (1) + 42 70 1.7898432666 48.7041113541 g B1g (4) + 43 12 1.8330308347 49.8793048260 Ag Ag (1) + 44 84 1.9151256964 52.1132195834 Au B1u (5) + 45 33 1.9196752076 52.2370180777 u B2u (2) + 46 53 1.9196752076 52.2370180777 u B3u (3) + 47 85 1.9333833048 52.6100343661 u B1u (5) + 48 121 1.9333833048 52.6100343661 u Au (8) + 49 54 1.9564984235 53.2390287245 u B3u (3) + 50 34 1.9564984235 53.2390287245 u B2u (2) + 51 13 2.1734616880 59.1428992966 Ag Ag (1) + 52 113 2.1902626740 59.6000773680 g B2g (7) + 53 102 2.1902626740 59.6000773680 g B3g (6) + 54 14 2.2407514486 60.9739467731 g Ag (1) + 55 71 2.2407514486 60.9739467731 g B1g (4) + 56 86 3.6422833655 99.1115691096 Au B1u (5) + 57 55 3.7218998537 101.2780438961 u B3u (3) + 58 35 3.7218998537 101.2780438961 u B2u (2) + 59 87 5.1307825851 139.6156920664 Au B1u (5) + 60 56 5.1327029974 139.6679491397 u B3u (3) + 61 36 5.1327029974 139.6679491397 u B2u (2) + 62 88 5.1384688358 139.8248455794 u B1u (5) + 63 122 5.1384688358 139.8248455794 u Au (8) + 64 57 5.1480942231 140.0867656838 u B3u (3) + 65 37 5.1480942231 140.0867656838 u B2u (2) + 66 123 5.1616036971 140.4543771594 Au (8) + 67 89 5.1616036971 140.4543771594 B1u (5) + 68 58 5.1790335657 140.9286679976 u B3u (3) + 69 38 5.1790335657 140.9286679976 u B2u (2) + 70 15 5.8959325101 160.4364800331 Ag Ag (1) + 71 114 5.9002148803 160.5530092514 g B2g (7) + 72 103 5.9002148803 160.5530092514 g B3g (6) + 73 72 5.9130939478 160.9034664945 g B1g (4) + 74 16 5.9130939478 160.9034664945 g Ag (1) + 75 104 5.9346742413 161.4906961355 g B3g (6) + 76 115 5.9346742413 161.4906961355 g B2g (7) + 77 17 5.9651561541 162.3201511493 g Ag (1) + 78 73 5.9651561541 162.3201511493 g B1g (4) + 79 90 6.1347285181 166.9344497622 Au B1u (5) + 80 59 6.1444987721 167.2003118882 u B3u (3) + 81 39 6.1444987721 167.2003118882 u B2u (2) + 82 124 6.1739730775 168.0023485120 u Au (8) + 83 91 6.1739730775 168.0023485120 u B1u (5) + 84 60 6.2237344008 169.3564229600 u B3u (3) + 85 40 6.2237344008 169.3564229600 u B2u (2) + 86 18 7.0022226525 190.5401652495 Ag Ag (1) + 87 116 7.0267070191 191.2064187373 g B2g (7) + 88 105 7.0267070191 191.2064187373 g B3g (6) + 89 19 7.1017326427 193.2479697460 g Ag (1) + 90 74 7.1017326427 193.2479697460 g B1g (4) + 91 20 8.7837683106 239.0184871957 Ag Ag (1) + 92 92 14.1624130398 385.3788510951 Au B1u (5) + 93 61 14.2500363263 387.7632019401 u B3u (3) + 94 41 14.2500363263 387.7632019401 u B2u (2) + 95 93 14.8604852098 404.3743605552 Au B1u (5) + 96 62 14.8646380579 404.4873652955 u B2u (3) + 97 42 14.8646380579 404.4873652955 u B3u (2) + 98 125 14.8771073053 404.8266707667 u Au (8) + 99 94 14.8771073053 404.8266707667 u B1u (5) + 100 43 14.8979253725 405.3931591744 u B2u (2) + 101 63 14.8979253725 405.3931591744 u B3u (3) + 102 126 14.9271473355 406.1883292153 Au (8) + 103 95 14.9271473355 406.1883292153 B1u (5) + 104 64 14.9648525389 407.2143399591 u B3u (3) + 105 44 14.9648525389 407.2143399591 u B2u (2) + 106 21 17.6087974486 479.1597385876 Ag Ag (1) + 107 117 17.6164298986 479.3674281090 g B2g (7) + 108 106 17.6164298986 479.3674281090 g B3g (6) + 109 75 17.6393657852 479.9915453133 g B1g (4) + 110 22 17.6393657852 479.9915453133 g Ag (1) + 111 96 17.6704212468 480.8366073853 Au B1u (5) + 112 118 17.6777236856 481.0353168483 g B2g (7) + 113 107 17.6777236856 481.0353168483 g B3g (6) + 114 45 17.6837276685 481.1986935294 u B2u (2) + 115 65 17.6837276685 481.1986935294 u B3u (3) + 116 97 17.7238036871 482.2892174368 u B1u (5) + 117 127 17.7238036871 482.2892174368 u Au (8) + 118 76 17.7317115139 482.5044003436 g B1g (4) + 119 23 17.7317115139 482.5044003436 g Ag (1) + 120 66 17.7911848142 484.1227511194 u B3u (3) + 121 46 17.7911848142 484.1227511194 u B2u (2) + 122 24 20.4904080210 557.5723486820 Ag Ag (1) + 123 119 20.5163518740 558.2783168115 g B2g (7) + 124 108 20.5163518740 558.2783168115 g B3g (6) + 125 77 20.5954168030 560.4297829087 g B1g (4) + 126 25 20.5954168030 560.4297829087 g Ag (1) + 127 26 58.2054394562 1583.8505290086 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.35/ 1.08 seconds. +--executable xvscf finished with status 0 in 1.12 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 126 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 126 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 97999 AO integrals were read. + 126739 MO integrals (Spin case AAAA) were written to HF2AA. + 126739 MO integrals (Spin case BBBB) were written to HF2BB. + 252289 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 495047 AO integrals were read. + 580716 MO integrals (Spin case AAAA) were written to HF2AA. + 580716 MO integrals (Spin case BBBB) were written to HF2BB. + 1161432 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 824535 AO integrals were read. + 1041621 MO integrals (Spin case AAAA) were written to HF2AA. + 1041620 MO integrals (Spin case BBBB) were written to HF2BB. + 2076430 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1901362 AO integrals were read. + 2287665 MO integrals (Spin case AAAA) were written to HF2AA. + 2287665 MO integrals (Spin case BBBB) were written to HF2BB. + 4575330 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.6629138 1 64 17.6178792 3 + 2 -2.0438928 2 65 17.6714465 3 + 3 -2.0438928 3 66 -0.1778833 4 + 4 -0.4339176 1 67 0.4001940 4 + 5 -0.1813110 1 68 1.7658455 4 + 6 -0.1778833 1 69 1.7819810 4 + 7 0.0138526 1 70 2.0900909 4 + 8 0.4001940 1 71 5.8852190 4 + 9 0.4073255 1 72 5.9210155 4 + 10 1.7604715 1 73 6.9287084 4 + 11 1.7627628 1 74 17.5839514 4 + 12 1.7658455 1 75 17.6436534 4 + 13 1.7819810 1 76 20.4702148 4 + 14 2.0900909 1 77 -1.2238260 5 + 15 2.1092868 1 78 -0.3267262 5 + 16 5.8733084 1 79 -0.0872727 5 + 17 5.8852190 1 80 0.3185052 5 + 18 5.9210155 1 81 0.3230593 5 + 19 6.9244215 1 82 0.7367647 5 + 20 6.9287084 1 83 1.8970990 5 + 21 8.6946525 1 84 1.9070239 5 + 22 17.5640983 1 85 3.6045588 5 + 23 17.5839514 1 86 5.1225798 5 + 24 17.6436534 1 87 5.1290270 5 + 25 20.4323934 1 88 5.1484295 5 + 26 20.4702148 1 89 6.0857506 5 + 27 58.1667692 1 90 6.1026381 5 + 28 -0.3366598 2 91 14.1284429 5 + 29 -0.0996035 2 92 14.8341356 5 + 30 0.3196387 2 93 14.8467842 5 + 31 0.3288302 2 94 14.8848228 5 + 32 0.6997225 2 95 17.6112123 5 + 33 1.8995703 2 96 17.6379178 5 + 34 1.9195563 2 97 -0.1805257 6 + 35 3.5745949 2 98 0.4053519 6 + 36 5.1241907 2 99 1.7618325 6 + 37 5.1371003 2 100 1.7725571 6 + 38 5.1630420 2 101 2.1038174 6 + 39 6.0899646 2 102 5.8762844 6 + 40 6.1238627 2 103 5.9001269 6 + 41 14.1326061 2 104 6.9254443 6 + 42 14.8372963 2 105 17.5690593 6 + 43 14.8626166 2 106 17.6088019 6 + 44 14.9134439 2 107 20.4417743 6 + 45 17.6178792 2 108 -0.1805257 7 + 46 17.6714465 2 109 0.4053519 7 + 47 -0.3366598 3 110 1.7618325 7 + 48 -0.0996035 3 111 1.7725571 7 + 49 0.3196387 3 112 2.1038174 7 + 50 0.3288302 3 113 5.8762844 7 + 51 0.6997225 3 114 5.9001269 7 + 52 1.8995703 3 115 6.9254443 7 + 53 1.9195563 3 116 17.5690593 7 + 54 3.5745949 3 117 17.6088019 7 + 55 5.1241907 3 118 20.4417743 7 + 56 5.1371003 3 119 0.3230593 8 + 57 5.1630420 3 120 1.9070239 8 + 58 6.0899646 3 121 5.1290270 8 + 59 6.1238627 3 122 5.1484295 8 + 60 14.1326061 3 123 6.1026381 8 + 61 14.8372963 3 124 14.8467842 8 + 62 14.8626166 3 125 14.8848228 8 + 63 14.9134439 3 126 17.6379178 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.2961340 1 64 17.6837277 3 + 2 -0.4200337 1 65 17.7911848 3 + 3 -0.1753215 1 66 -0.1637277 4 + 4 -0.1637277 1 67 0.4675725 4 + 5 0.0375530 1 68 1.7708540 4 + 6 0.4352802 1 69 1.7898433 4 + 7 0.4675725 1 70 2.2407514 4 + 8 1.7646005 1 71 5.9130939 4 + 9 1.7708540 1 72 5.9651562 4 + 10 1.7898433 1 73 7.1017326 4 + 11 1.8330308 1 74 17.6393658 4 + 12 2.1734617 1 75 17.7317115 4 + 13 2.2407514 1 76 20.5954168 4 + 14 5.8959325 1 77 -1.1297832 5 + 15 5.9130939 1 78 -0.3213509 5 + 16 5.9651562 1 79 -0.0805928 5 + 17 7.0022227 1 80 0.3205375 5 + 18 7.1017326 1 81 0.3260136 5 + 19 8.7837683 1 82 0.7584394 5 + 20 17.6087974 1 83 1.9151257 5 + 21 17.6393658 1 84 1.9333833 5 + 22 17.7317115 1 85 3.6422834 5 + 23 20.4904080 1 86 5.1307826 5 + 24 20.5954168 1 87 5.1384688 5 + 25 58.2054395 1 88 5.1616037 5 + 26 -1.0368402 2 89 6.1347285 5 + 27 -0.3100345 2 90 6.1739731 5 + 28 -0.0665909 2 91 14.1624130 5 + 29 0.3219034 2 92 14.8604852 5 + 30 0.3329329 2 93 14.8771073 5 + 31 0.8009336 2 94 14.9271473 5 + 32 1.9196752 2 95 17.6704212 5 + 33 1.9564984 2 96 17.7238037 5 + 34 3.7218999 2 97 -0.1723826 6 + 35 5.1327030 2 98 0.4434370 6 + 36 5.1480942 2 99 1.7661607 6 + 37 5.1790336 2 100 1.7787222 6 + 38 6.1444988 2 101 2.1902627 6 + 39 6.2237344 2 102 5.9002149 6 + 40 14.2500363 2 103 5.9346742 6 + 41 14.8646381 2 104 7.0267070 6 + 42 14.8979254 2 105 17.6164299 6 + 43 14.9648525 2 106 17.6777237 6 + 44 17.6837277 2 107 20.5163519 6 + 45 17.7911848 2 108 -0.1723826 7 + 46 -1.0368402 3 109 0.4434370 7 + 47 -0.3100345 3 110 1.7661607 7 + 48 -0.0665909 3 111 1.7787222 7 + 49 0.3219034 3 112 2.1902627 7 + 50 0.3329329 3 113 5.9002149 7 + 51 0.8009336 3 114 5.9346742 7 + 52 1.9196752 3 115 7.0267070 7 + 53 1.9564984 3 116 17.6164299 7 + 54 3.7218999 3 117 17.6777237 7 + 55 5.1327030 3 118 20.5163519 7 + 56 5.1480942 3 119 0.3260136 8 + 57 5.1790336 3 120 1.9333833 8 + 58 6.1444988 3 121 5.1384688 8 + 59 6.2237344 3 122 5.1616037 8 + 60 14.2500363 3 123 6.1739731 8 + 61 14.8646381 3 124 14.8771073 8 + 62 14.8979254 3 125 14.9271473 8 + 63 14.9648525 3 126 17.7238037 8 +------------------------------------------------------------------------ + -2.66291380313431 -2.04389282700385 -2.04389282700383 + -0.433917607582271 -0.181311021766431 -0.177883312423063 + 1.385255403293100E-002 0.400194032539329 0.407325497610834 + 1.76047148448506 1.76276276024530 1.76584552608923 + 1.78198095348828 2.09009090352372 2.10928681877400 + 5.87330838739187 5.88521904987546 5.92101553921507 + 6.92442147366756 6.92870838885692 8.69465250609826 + 17.5640983073296 17.5839514133902 17.6436534171222 + 20.4323933935500 20.4702148078545 58.1667691851721 + -0.336659796617568 -9.960349566837037E-002 0.319638659459985 + 0.328830169113418 0.699722469386188 1.89957033151583 + 1.91955632806993 3.57459485825933 5.12419069840005 + 5.13710026024625 5.16304196108393 6.08996456136542 + 6.12386267188541 14.1326060614562 14.8372962831546 + 14.8626165982027 14.9134438957005 17.6178792300707 + 17.6714465428131 -0.336659796617580 -9.960349566837481E-002 + 0.319638659459981 0.328830169113424 0.699722469386165 + 1.89957033151584 1.91955632806994 3.57459485825930 + 5.12419069840004 5.13710026024623 5.16304196108393 + 6.08996456136541 6.12386267188539 14.1326060614559 + 14.8372962831547 14.8626165982028 14.9134438957005 + 17.6178792300708 17.6714465428131 -0.177883312423068 + 0.400194032539329 1.76584552608923 1.78198095348828 + 2.09009090352375 5.88521904987544 5.92101553921508 + 6.92870838885692 17.5839514133902 17.6436534171221 + 20.4702148078544 -1.22382600776107 -0.326726168572824 + -8.727268759292407E-002 0.318505222065438 0.323059254714644 + 0.736764687534446 1.89709902199484 1.90702394880501 + 3.60455875191911 5.12257983780041 5.12902704939427 + 5.14842948438560 6.08575055943033 6.10263810215784 + 14.1284429261265 14.8341355898581 14.8467841500661 + 14.8848227946754 17.6112122901995 17.6379177526536 + -0.180525696548165 0.405351898291282 1.76183249292022 + 1.77255710502896 2.10381738975842 5.87628441007636 + 5.90012690789766 6.92544431436487 17.5690592575552 + 17.6088018980894 20.4417742759804 -0.180525696548164 + 0.405351898291284 1.76183249292022 1.77255710502896 + 2.10381738975843 5.87628441007635 5.90012690789766 + 6.92544431436484 17.5690592575551 17.6088018980894 + 20.4417742759804 0.323059254714640 1.90702394880501 + 5.12902704939431 5.14842948438560 6.10263810215781 + 14.8467841500660 14.8848227946753 17.6379177526536 + -2.29613400301373 -0.420033728833434 -0.175321478710397 + -0.163727689305595 3.755302902153663E-002 0.435280171810389 + 0.467572512134808 1.76460048139011 1.77085400457360 + 1.78984326662546 1.83303083466276 2.17346168797102 + 2.24075144864313 5.89593251011028 5.91309394782689 + 5.96515615407128 7.00222265250700 7.10173264274248 + 8.78376831057085 17.6087974486308 17.6393657851773 + 17.7317115139252 20.4904080210066 20.5954168029792 + 58.2054394562162 -1.03684016855647 -0.310034494580734 + -6.659086955399421E-002 0.321903411517706 0.332932915154072 + 0.800933595742495 1.91967520760834 1.95649842354073 + 3.72189985372602 5.13270299736932 5.14809422308766 + 5.17903356569526 6.14449877208940 6.22373440080308 + 14.2500363263439 14.8646380578914 14.8979253724512 + 14.9648525388504 17.6837276685243 17.7911848141969 + -1.03684016855647 -0.310034494580738 -6.659086955399368E-002 + 0.321903411517704 0.332932915154071 0.800933595742477 + 1.91967520760834 1.95649842354073 3.72189985372596 + 5.13270299736931 5.14809422308764 5.17903356569525 + 6.14449877208939 6.22373440080305 14.2500363263438 + 14.8646380578914 14.8979253724512 14.9648525388504 + 17.6837276685244 17.7911848141969 -0.163727689305599 + 0.467572512134803 1.77085400457360 1.78984326662547 + 2.24075144864316 5.91309394782688 5.96515615407129 + 7.10173264274249 17.6393657851772 17.7317115139250 + 20.5954168029792 -1.12978317175817 -0.321350886106860 + -8.059277262305524E-002 0.320537518278626 0.326013585187546 + 0.758439423956281 1.91512569638134 1.93338330480126 + 3.64228336548183 5.13078258514310 5.13846883578308 + 5.16160369705372 6.13472851814778 6.17397307745929 + 14.1624130397983 14.8604852098476 14.8771073052736 + 14.9271473355259 17.6704212467662 17.7238036871291 + -0.172382606101904 0.443436979063697 1.76616074823868 + 1.77872219377350 2.19026267396627 5.90021488034484 + 5.93467424134958 7.02670701914206 17.6164298985634 + 17.6777236856060 20.5163518739561 -0.172382606101896 + 0.443436979063707 1.76616074823869 1.77872219377351 + 2.19026267396626 5.90021488034483 5.93467424134958 + 7.02670701914203 17.6164298985633 17.6777236856059 + 20.5163518739561 0.326013585187547 1.93338330480128 + 5.13846883578313 5.16160369705372 6.17397307745925 + 14.8771073052735 14.9271473355258 17.7238036871291 + @CHECKOUT-I, Total execution time (CPU/WALL): 9.88/ 140.41 seconds. +--executable xvtran finished with status 0 in 140.45 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3664085 + PPPH 357004 + PPHH 9076 + PHPH 6224 + PHHH 343 + HHHH 9 + + TOTAL 4036741 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3907970 + PPPH 126417 + PPHH 1164 + PHPH 1164 + PHHH 24 + HHHH 1 + + TOTAL 4036740 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 7560252 + PPPH1H 368943 + PPPH2H 122396 + PPHH 6125 + PHPH1P 1124 + PHPH2P 6453 + PHHH1P 62 + PHHH2P 123 + HHHH 3 + + TOTAL 8065481 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.100065142940 a.u. + E2(AA) = -0.015028743704 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.071998286104 a.u. + E2(SINGLE) = -0.004597790894 a.u. + E2(TOT) = -0.087027029808 a.u. + Total MP2 energy = -73.191689963642 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 70 14]-0.00978 [ 2 1 101 77]-0.00919 [ 3 1 112 77]-0.00919 +[ 3 1 109 77] 0.00905 [ 2 1 98 77] 0.00905 [ 3 2 51 32]-0.00858 +[ 3 2 67 8]-0.00841 [ 3 2 67 14] 0.00810 [ 3 2 70 8] 0.00810 +[ 3 2 51 35]-0.00610 [ 3 2 54 32]-0.00610 [ 3 2 54 35]-0.00600 +[ 3 1 51 11] 0.00538 [ 2 1 32 11] 0.00538 [ 3 2 51 29]-0.00535 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2852 symmetry allowed elements): 0.0441194235. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 77 77]-0.06573 [ 2 1 101 77]-0.01808 [ 3 1 112 77]-0.01808 +[ 3 1 14 46] 0.01761 [ 2 1 14 26]-0.01761 [ 2 1 70 46]-0.01761 +[ 3 1 70 26]-0.01761 [ 2 1 98 77] 0.01732 [ 3 1 109 77] 0.01732 +[ 3 1 8 46]-0.01716 [ 3 1 67 26] 0.01716 [ 2 1 67 46] 0.01716 +[ 2 1 8 26] 0.01716 [ 2 1 15 26]-0.00989 [ 3 1 15 46]-0.00989 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6125 symmetry allowed elements): 0.1171712857. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 4.52/ 47.79 seconds. +--executable xintprc finished with status 0 in 47.93 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.091681425814 a.u. + The total correlation energy is -0.104204128612 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27226341E-01. + Largest element of DIIS residual : -0.27226341E-01. + The total correlation energy is -0.108113998480 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13691618E-01. + Largest element of DIIS residual : -0.45231757E-02. + The total correlation energy is -0.110694976489 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.24384374E-02. + Largest element of DIIS residual : -0.26849362E-03. + The total correlation energy is -0.111017605275 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20417827E-03. + Largest element of DIIS residual : -0.68261770E-04. + The total correlation energy is -0.111033212618 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.15667999E-04. + Largest element of DIIS residual : 0.97957517E-05. + The total correlation energy is -0.111030257299 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.40812371E-05. + Largest element of DIIS residual : 0.22066736E-05. + The total correlation energy is -0.111030825454 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.11346662E-05. + Largest element of DIIS residual : 0.71856457E-06. + The total correlation energy is -0.111030802065 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.32569151E-06. + Largest element of DIIS residual : -0.74618905E-07. + The total correlation energy is -0.111030776157 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.39367519E-07. + Largest element of DIIS residual : 0.14374226E-07. + The total correlation energy is -0.111030770029 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66212043E-08. + Largest element of DIIS residual : -0.26889598E-08. + The total correlation energy is -0.111030769488 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.10856261E-08. + Largest element of DIIS residual : 0.63954181E-09. + The total correlation energy is -0.111030769559 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.21386685E-09. + Largest element of DIIS residual : 0.20738370E-09. + The total correlation energy is -0.111030769596 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.62086374E-10. + Largest element of DIIS residual : -0.56643996E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.111030769599 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 4 ] 0.01323 [ 1 7 ] 0.01314 [ 1 11 ]-0.01030 +[ 1 15 ] 0.00917 [ 1 9 ]-0.00868 [ 1 5 ] 0.00459 +[ 1 19 ]-0.00418 [ 1 10 ]-0.00129 [ 1 21 ] 0.00098 +[ 3 51 ] 0.00093 [ 2 32 ] 0.00093 [ 1 25 ] 0.00047 +[ 3 54 ] 0.00045 [ 2 35 ] 0.00045 [ 3 48 ] 0.00039 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 62 symmetry allowed elements): 0.0256357857. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 51 32]-0.01023 [ 3 2 70 14]-0.01022 [ 2 1 98 77] 0.00903 +[ 3 1 109 77] 0.00903 [ 3 2 67 8]-0.00861 [ 2 1 101 77]-0.00857 +[ 3 1 112 77]-0.00857 [ 3 2 67 14] 0.00843 [ 3 2 70 8] 0.00843 +[ 3 2 51 35]-0.00713 [ 3 2 54 32]-0.00713 [ 3 2 54 35]-0.00670 +[ 3 2 51 29]-0.00640 [ 3 2 48 32]-0.00640 [ 3 1 51 11] 0.00629 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2852 symmetry allowed elements): 0.0473578521. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ] 0.01848 [ 1 12 ]-0.01798 [ 1 3 ]-0.01016 +[ 1 2 ]-0.00979 [ 1 5 ]-0.00928 [ 1 17 ] 0.00709 +[ 1 11 ] 0.00568 [ 1 23 ]-0.00080 [ 1 14 ]-0.00030 +[ 1 8 ] 0.00025 [ 1 25 ]-0.00011 [ 1 20 ]-0.00010 +[ 1 19 ]-0.00007 [ 1 24 ]-0.00000 [ 1 7 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 24 symmetry allowed elements): 0.0321452037. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 77 77]-0.12113 [ 2 1 98 77] 0.02287 [ 3 1 109 77] 0.02287 +[ 3 1 8 46]-0.02246 [ 3 1 67 26] 0.02246 [ 2 1 67 46] 0.02246 +[ 2 1 8 26] 0.02246 [ 2 1 101 77]-0.02213 [ 3 1 112 77]-0.02213 +[ 3 1 14 46] 0.02130 [ 2 1 14 26]-0.02130 [ 3 1 70 26]-0.02130 +[ 2 1 70 46]-0.02130 [ 1 1 77 78]-0.01605 [ 1 1 77 79]-0.01489 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6125 symmetry allowed elements): 0.1718726617. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.091681425814 -73.191746568754 DIIS + 1 -0.104204128612 -73.204269271552 DIIS + 2 -0.108113998480 -73.208179141420 DIIS + 3 -0.110694976489 -73.210760119429 DIIS + 4 -0.111017605275 -73.211082748215 DIIS + 5 -0.111033212618 -73.211098355558 DIIS + 6 -0.111030257299 -73.211095400239 DIIS + 7 -0.111030825454 -73.211095968393 DIIS + 8 -0.111030802065 -73.211095945005 DIIS + 9 -0.111030776157 -73.211095919097 DIIS + 10 -0.111030770029 -73.211095912969 DIIS + 11 -0.111030769488 -73.211095912427 DIIS + 12 -0.111030769559 -73.211095912499 DIIS + 13 -0.111030769599 -73.211095912538 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000025660286985 + @TRPS2-I, E4ST B 0.000005429218661 + E(CCSD) = -73.211095912538 + E(CCSD(T)) = -73.212768393992 + @CHECKOUT-I, Total execution time (CPU/WALL): 5.40/ 1.83 seconds. +--executable xvcc finished with status 0 in 1.87 seconds (walltime). + The final electronic energy is -73.212768393991723 a.u. + This computation required 202.39 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 09:24:16 EDT 2024 + diff --git a/O++/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt b/O++/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..4bd2e7b --- /dev/null +++ b/O++/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt @@ -0,0 +1,1694 @@ +Starting run at: Tue Mar 26 09:36:36 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra129 + Tue Mar 26 09:36:38 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.33/ 2.47 seconds. +--executable xjoda finished with status 0 in 2.53 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.310000000000000E-005 -9.700000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266000000000000E-004 -5.140000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563000000000000E-004 -2.169000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916000000000001E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119770000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238760000000000E-002 -7.533100000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285969999999999E-002 -1.978890000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583800000000 -4.606280000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 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0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 482321 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119775 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366897 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122549 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091542. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 66.36/ 66.46 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 66.52/ 66.97 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 67.01 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.908530102826958 0.9132525258D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.830498855604972 0.8259250265D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.096652922720594 0.7080290810D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.100127713397086 0.9782951086D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.100225397689485 0.1669425131D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.100226964316818 0.1233316992D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.100227013149578 0.1885300918D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.100227013604552 0.2512117731D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.100227013614671 0.4835802846D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.100227013613960 0.2638138131D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.100227013614074 0.7884479278D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.100227013613960 0.7666831059D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -73.100227013614159 0.1153993567D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.100227013614173 0.6351141835D-11 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3128625833 -607.1638585046 Ag Ag (1) + 2 2 -2.6628894915 -72.4609069037 Ag Ag (1) + 3 67 -2.0438903292 -55.6170833761 u B3u (3) + 4 41 -2.0438903292 -55.6170833761 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 113 -1.2237788842 -33.3007164142 Au B1u (5) + 6 3 -0.4342435543 -11.8163678437 Ag Ag (1) + 7 68 -0.3364144665 -9.1543030281 u B3u (3) + 8 42 -0.3364144665 -9.1543030281 u B2u (2) + 9 114 -0.3264398299 -8.8828793692 Au B1u (5) + 10 4 -0.1959638566 -5.3324476354 Ag Ag (1) + 11 159 -0.1951762372 -5.3110154215 g B2g (7) + 12 139 -0.1951762372 -5.3110154215 g B3g (6) + 13 5 -0.1925797741 -5.2403620679 g Ag (1) + 14 93 -0.1925797741 -5.2403620679 g B1g (4) + 15 69 -0.1416304690 -3.8539609921 u B3u (3) + 16 43 -0.1416304690 -3.8539609921 u B2u (2) + 17 115 -0.1339598011 -3.6452315091 Au B1u (5) + 18 6 -0.0608541105 -1.6559245335 Ag Ag (1) + 19 116 0.2014353966 5.4813358084 Au B1u (5) + 20 44 0.2023356047 5.5058317145 u B2u (2) + 21 70 0.2023356047 5.5058317145 u B3u (3) + 22 117 0.2050414060 5.5794603114 u B1u (5) + 23 179 0.2050414060 5.5794603114 u Au (8) + 24 45 0.2095736152 5.7027879948 u B2u (2) + 25 71 0.2095736152 5.7027879948 u B3u (3) + 26 94 0.2825378097 7.6882446650 g B1g (4) + 27 7 0.2825378097 7.6882446650 g Ag (1) + 28 140 0.2856437803 7.7727624219 g B3g (6) + 29 160 0.2856437803 7.7727624219 g B2g (7) + 30 8 0.2868522479 7.8056464957 Ag Ag (1) + 31 72 0.3406510894 9.2695873997 u B3u (3) + 32 46 0.3406510894 9.2695873997 u B2u (2) + 33 118 0.3667688782 9.9802885644 Au B1u (5) + 34 9 1.1131105572 30.2892781384 Ag Ag (1) + 35 10 1.2842467965 34.9461319609 Ag Ag (1) + 36 161 1.2852454485 34.9733066619 g B2g (7) + 37 141 1.2852454485 34.9733066619 g B3g (6) + 38 95 1.2882486864 35.0550289206 g B1g (4) + 39 11 1.2882486864 35.0550289206 g Ag (1) + 40 142 1.2932730598 35.1917490724 g B3g (6) + 41 162 1.2932730598 35.1917490724 g B2g (7) + 42 96 1.3003329359 35.3838580659 g B1g (4) + 43 12 1.3003329359 35.3838580659 g Ag (1) + 44 119 1.4052623118 38.2391315441 Au B1u (5) + 45 73 1.4073429111 38.2957475299 u B3u (3) + 46 47 1.4073429111 38.2957475299 u B2u (2) + 47 180 1.4135806502 38.4654850390 u Au (8) + 48 120 1.4135806502 38.4654850390 u B1u (5) + 49 48 1.4239843550 38.7485842386 u B2u (2) + 50 74 1.4239843550 38.7485842386 u B3u (3) + 51 97 1.5532788359 42.2668659299 g B1g (4) + 52 13 1.5532788359 42.2668659299 g Ag (1) + 53 163 1.5646717718 42.5768834769 g B2g (7) + 54 143 1.5646717718 42.5768834769 g B3g (6) + 55 14 1.5689562472 42.6934699801 Ag Ag (1) + 56 49 1.9375599872 52.7236876713 u B2u (2) + 57 75 1.9375599872 52.7236876713 u B3u (3) + 58 121 1.9697984924 53.6009419984 Au B1u (5) + 59 122 3.5074133718 95.4415700033 Au B1u (5) + 60 76 3.5085260724 95.4718481261 u B3u (3) + 61 50 3.5085260724 95.4718481261 u B2u (2) + 62 181 3.5118672156 95.5627652526 u Au (8) + 63 123 3.5118672156 95.5627652526 u B1u (5) + 64 77 3.5174459740 95.7145709876 u B3u (3) + 65 51 3.5174459740 95.7145709876 u B2u (2) + 66 182 3.5252778021 95.9276858646 Au (8) + 67 124 3.5252778021 95.9276858646 B1u (5) + 68 78 3.5353846885 96.2027082247 u B3u (3) + 69 52 3.5353846885 96.2027082247 u B2u (2) + 70 125 4.2354558775 115.2526137573 Au B1u (5) + 71 53 4.2388903122 115.3460694762 u B2u (2) + 72 79 4.2388903122 115.3460694762 u B3u (3) + 73 126 4.2491907174 115.6263577499 u B1u (5) + 74 183 4.2491907174 115.6263577499 u Au (8) + 75 80 4.2663598420 116.0935533821 u B3u (3) + 76 54 4.2663598420 116.0935533821 u B2u (2) + 77 15 4.3523828682 118.4343589296 Ag Ag (1) + 78 144 4.3547817400 118.4996355514 g B3g (6) + 79 164 4.3547817400 118.4996355514 g B2g (7) + 80 16 4.3619798744 118.6955067445 g Ag (1) + 81 98 4.3619798744 118.6955067445 g B1g (4) + 82 165 4.3739726359 119.0218463757 g B2g (7) + 83 145 4.3739726359 119.0218463757 g B3g (6) + 84 17 4.3907130608 119.4773764975 g Ag (1) + 85 99 4.3907130608 119.4773764975 g B1g (4) + 86 100 4.7605798816 129.5419643657 g B1g (4) + 87 18 4.7605798816 129.5419643657 g Ag (1) + 88 166 4.7629868246 129.6074606121 g B2g (7) + 89 146 4.7629868246 129.6074606121 g B3g (6) + 90 19 4.7631735111 129.6125406120 Ag Ag (1) + 91 20 5.0334273881 136.9665224735 Ag Ag (1) + 92 55 6.3355082917 172.3979451599 u B2u (2) + 93 81 6.3355082917 172.3979451599 u B3u (3) + 94 127 6.3397956788 172.5146108931 Au B1u (5) + 95 21 8.2592042509 224.7443734488 Ag Ag (1) + 96 167 8.2605430083 224.7808028899 g B2g (7) + 97 147 8.2605430083 224.7808028899 g B3g (6) + 98 101 8.2645615373 224.8901526243 g B1g (4) + 99 22 8.2645615373 224.8901526243 g Ag (1) + 100 168 8.2712666261 225.0726073666 g B2g (7) + 101 148 8.2712666261 225.0726073666 g B3g (6) + 102 102 8.2806696477 225.3284765917 g B1g (4) + 103 23 8.2806696477 225.3284765917 g Ag (1) + 104 169 8.2927866511 225.6581970170 XXXX XXXX (7) + 105 149 8.2927866511 225.6581970170 XXXX XXXX (6) + 106 103 8.3076384935 226.0623361948 XXXX XXXX (4) + 107 24 8.3076384935 226.0623361948 XXXX XXXX (1) + 108 128 9.5724545171 260.4797299443 Au B1u (5) + 109 82 9.5748313249 260.5444061727 u B3u (3) + 110 56 9.5748313249 260.5444061727 u B2u (2) + 111 129 9.5819674509 260.7385900335 u B1u (5) + 112 184 9.5819674509 260.7385900335 u Au (8) + 113 83 9.5938800374 261.0627479909 u B3u (3) + 114 57 9.5938800374 261.0627479909 u B2u (2) + 115 185 9.6105977695 261.5176606094 Au (8) + 116 130 9.6105977695 261.5176606094 B1u (5) + 117 58 9.6321610457 262.1044271844 u B2u (2) + 118 84 9.6321610457 262.1044271844 u B3u (3) + 119 131 10.8344487709 294.8203394316 Au B1u (5) + 120 85 10.8402365557 294.9778330642 u B3u (3) + 121 59 10.8402365557 294.9778330642 u B2u (2) + 122 186 10.8576130019 295.4506702032 u Au (8) + 123 132 10.8576130019 295.4506702032 u B1u (5) + 124 86 10.8866219867 296.2400448108 u B3u (3) + 125 60 10.8866219867 296.2400448108 u B2u (2) + 126 25 11.6056084287 315.8046605432 Ag Ag (1) + 127 170 11.6098554992 315.9202292078 g B2g (7) + 128 150 11.6098554992 315.9202292079 g B3g (6) + 129 104 11.6225910560 316.2667813274 g B1g (4) + 130 26 11.6225910560 316.2667813274 g Ag (1) + 131 151 11.6437957763 316.8437911013 g B3g (6) + 132 171 11.6437957763 316.8437911013 g B2g (7) + 133 105 11.6734308171 317.6502015562 g B1g (4) + 134 27 11.6734308171 317.6502015562 g Ag (1) + 135 28 12.7504402219 346.9571173980 Ag Ag (1) + 136 172 12.7580239922 347.1634822787 g B2g (7) + 137 152 12.7580239922 347.1634822787 g B3g (6) + 138 29 12.7811699255 347.7933151444 g Ag (1) + 139 106 12.7811699255 347.7933151444 g B1g (4) + 140 30 18.2000865672 495.2495334945 Ag Ag (1) + 141 133 20.8444714527 567.2069044685 Au B1u (5) + 142 61 20.8652773983 567.7730630318 u B2u (2) + 143 87 20.8652773983 567.7730630318 u B3u (3) + 144 31 21.3226563012 580.2189757172 Ag Ag (1) + 145 153 21.3251580293 580.2870512004 g B3g (6) + 146 173 21.3251580293 580.2870512004 g B2g (7) + 147 107 21.3326665716 580.4913690242 g B1g (4) + 148 32 21.3326665716 580.4913690242 g Ag (1) + 149 174 21.3451920200 580.8322038023 g B2g (7) + 150 154 21.3451920200 580.8322038023 g B3g (6) + 151 108 21.3627512547 581.3100148710 g B1g (4) + 152 33 21.3627512547 581.3100148710 g Ag (1) + 153 155 21.3853680368 581.9254487989 XXXX XXXX (6) + 154 175 21.3853680368 581.9254487989 XXXX XXXX (7) + 155 109 21.4130731398 582.6793429805 XXXX XXXX (4) + 156 34 21.4130731398 582.6793429805 XXXX XXXX (1) + 157 134 25.2894782787 688.1616894289 Au B1u (5) + 158 88 25.2933624750 688.2673837825 u B3u (3) + 159 62 25.2933624750 688.2673837825 u B2u (2) + 160 135 25.3050194399 688.5845859246 u B1u (5) + 161 187 25.3050194399 688.5845859246 u Au (8) + 162 63 25.3244624288 689.1136565479 u B2u (2) + 163 89 25.3244624288 689.1136565479 u B3u (3) + 164 188 25.3517139435 689.8552079649 Au (8) + 165 136 25.3517139435 689.8552079649 B1u (5) + 166 90 25.3868063074 690.8101197335 u B3u (3) + 167 64 25.3868063074 690.8101197335 u B2u (2) + 168 137 26.8506275698 730.6427213315 Au B1u (5) + 169 91 26.8584160909 730.8546577656 u B3u (3) + 170 65 26.8584160909 730.8546577656 u B2u (2) + 171 138 26.8818091553 731.4912154104 u B1u (5) + 172 189 26.8818091553 731.4912154104 u Au (8) + 173 92 26.9208916877 732.5547051849 u B3u (3) + 174 66 26.9208916877 732.5547051849 u B2u (2) + 175 35 29.8814772661 813.1163344460 Ag Ag (1) + 176 176 29.8871342454 813.2702686778 g B2g (7) + 177 156 29.8871342454 813.2702686778 g B3g (6) + 178 110 29.9041110234 813.7322302927 g B1g (4) + 179 36 29.9041110234 813.7322302927 g Ag (1) + 180 177 29.9324250229 814.5026933906 g B2g (7) + 181 157 29.9324250229 814.5026933906 g B3g (6) + 182 111 29.9721050311 815.5824413070 g B1g (4) + 183 37 29.9721050311 815.5824413070 g Ag (1) + 184 38 32.8598777719 894.1627325286 Ag Ag (1) + 185 178 32.8726920710 894.5114273347 g B2g (7) + 186 158 32.8726920710 894.5114273348 g B3g (6) + 187 39 32.9114320675 895.5655962320 g Ag (1) + 188 112 32.9114320675 895.5655962320 g B1g (4) + 189 40 97.8203177577 2661.8261708147 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2100310395 -604.3656699404 Ag Ag (1) + 2 2 -2.2961011710 -62.4800892895 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 113 -1.1297360885 -30.7416818457 Au B1u (5) + 4 67 -1.0368016702 -28.2128077577 u B3u (3) + 5 41 -1.0368016702 -28.2128077577 u B2u (2) + 6 3 -0.4205409498 -11.4435010215 Ag Ag (1) + 7 114 -0.3210538467 -8.7363193134 Au B1u (5) + 8 68 -0.3097484192 -8.4286829916 u B3u (3) + 9 42 -0.3097484192 -8.4286829916 u B2u (2) + 10 4 -0.1909505302 -5.1960280882 Ag Ag (1) + 11 139 -0.1883729043 -5.1258873222 g B3g (6) + 12 159 -0.1883729043 -5.1258873222 g B2g (7) + 13 5 -0.1808144258 -4.9202106653 g Ag (1) + 14 93 -0.1808144258 -4.9202106653 g B1g (4) + 15 115 -0.1297155282 -3.5297389716 Au B1u (5) + 16 69 -0.1206072813 -3.2818909716 u B3u (3) + 17 43 -0.1206072813 -3.2818909716 u B2u (2) + 18 6 -0.0434103832 -1.1812565808 Ag Ag (1) + 19 116 0.2026141141 5.5134103401 Au B1u (5) + 20 70 0.2036535267 5.5416941958 u B3u (3) + 21 44 0.2036535267 5.5416941958 u B2u (2) + 22 117 0.2067601576 5.6262299216 u B1u (5) + 23 179 0.2067601576 5.6262299216 u Au (8) + 24 71 0.2119524407 5.7675191253 u B3u (3) + 25 45 0.2119524407 5.7675191253 u B2u (2) + 26 7 0.3084458684 8.3932387825 Ag Ag (1) + 27 140 0.3150852925 8.5739066979 g B3g (6) + 28 160 0.3150852925 8.5739066979 g B2g (7) + 29 94 0.3346553631 9.1064353915 g B1g (4) + 30 8 0.3346553631 9.1064353915 g Ag (1) + 31 118 0.3810254835 10.3682305180 Au B1u (5) + 32 72 0.4093600955 11.1392545079 u B3u (3) + 33 46 0.4093600955 11.1392545079 u B2u (2) + 34 9 1.1637339217 31.6668099184 Ag Ag (1) + 35 10 1.2863551913 35.0035042985 Ag Ag (1) + 36 161 1.2874674951 35.0337716246 g B2g (7) + 37 141 1.2874674951 35.0337716246 g B3g (6) + 38 95 1.2908133756 35.1248176616 g B1g (4) + 39 11 1.2908133756 35.1248176616 g Ag (1) + 40 162 1.2964212200 35.2774148663 g B2g (7) + 41 142 1.2964212200 35.2774148663 g B3g (6) + 42 12 1.3043446850 35.4930233096 g Ag (1) + 43 96 1.3043446850 35.4930233096 g B1g (4) + 44 119 1.4164467778 38.5434763362 Au B1u (5) + 45 73 1.4198588079 38.6363223968 u B3u (3) + 46 47 1.4198588079 38.6363223968 u B2u (2) + 47 180 1.4300432867 38.9134561522 u Au (8) + 48 120 1.4300432867 38.9134561522 u B1u (5) + 49 48 1.4470168605 39.3753305762 u B2u (2) + 50 74 1.4470168605 39.3753305762 u B3u (3) + 51 13 1.6203745231 44.0926323996 Ag Ag (1) + 52 143 1.6339786878 44.4628205417 g B3g (6) + 53 163 1.6339786878 44.4628205417 g B2g (7) + 54 97 1.6745794220 45.5676226850 g B1g (4) + 55 14 1.6745794220 45.5676226850 g Ag (1) + 56 121 1.9971582585 54.3454390824 Au B1u (5) + 57 49 2.0539669961 55.8912834208 u B2u (2) + 58 75 2.0539669961 55.8912834208 u B3u (3) + 59 122 3.5111726747 95.5438658358 Au B1u (5) + 60 76 3.5124259009 95.5779678541 u B3u (3) + 61 50 3.5124259009 95.5779678541 u B2u (2) + 62 181 3.5161891319 95.6803705756 u Au (8) + 63 123 3.5161891319 95.6803705756 u B1u (5) + 64 77 3.5224731862 95.8513683861 u B3u (3) + 65 51 3.5224731862 95.8513683861 u B2u (2) + 66 182 3.5312966053 96.0914658268 Au (8) + 67 124 3.5312966053 96.0914658268 B1u (5) + 68 78 3.5426863708 96.4013971026 u B3u (3) + 69 52 3.5426863708 96.4013971026 u B2u (2) + 70 125 4.2699614686 116.1915586263 Au B1u (5) + 71 53 4.2774070472 116.3941631187 u B2u (2) + 72 79 4.2774070472 116.3941631187 u B3u (3) + 73 183 4.2997725352 117.0027589880 u Au (8) + 74 126 4.2997725352 117.0027589880 u B1u (5) + 75 80 4.3372515077 118.0226136770 u B3u (3) + 76 54 4.3372515077 118.0226136770 u B2u (2) + 77 15 4.3671555625 118.8363443790 Ag Ag (1) + 78 144 4.3703913406 118.9243943759 g B3g (6) + 79 164 4.3703913406 118.9243943759 g B2g (7) + 80 98 4.3801179843 119.1890698077 g B1g (4) + 81 16 4.3801179843 119.1890698077 g Ag (1) + 82 165 4.3964040704 119.6322367401 g B2g (7) + 83 145 4.3964040704 119.6322367401 g B3g (6) + 84 17 4.4193900471 120.2577169658 g Ag (1) + 85 99 4.4193900471 120.2577169658 g B1g (4) + 86 18 4.8333225103 131.5213919226 Ag Ag (1) + 87 146 4.8541796828 132.0889444420 g B3g (6) + 88 166 4.8541796828 132.0889444420 g B2g (7) + 89 100 4.9175310559 133.8128229427 g B1g (4) + 90 19 4.9175310559 133.8128229427 g Ag (1) + 91 20 5.1129287872 139.1298655247 Ag Ag (1) + 92 127 6.3762535876 173.5066810289 Au B1u (5) + 93 55 6.4633720392 175.8772946166 u B2u (2) + 94 81 6.4633720392 175.8772946166 u B3u (3) + 95 21 8.2664284435 224.9409537261 Ag Ag (1) + 96 147 8.2679516000 224.9824009197 g B3g (6) + 97 167 8.2679516000 224.9824009197 g B2g (7) + 98 101 8.2725241559 225.1068264932 g B1g (4) + 99 22 8.2725241559 225.1068264932 g Ag (1) + 100 168 8.2801554093 225.3144834545 g B2g (7) + 101 148 8.2801554093 225.3144834545 g B3g (6) + 102 102 8.2908609846 225.6057969668 g B1g (4) + 103 23 8.2908609846 225.6057969668 g Ag (1) + 104 169 8.3046630315 225.9813697573 XXXX XXXX (7) + 105 149 8.3046630315 225.9813697573 XXXX XXXX (6) + 106 103 8.3215905183 226.4419900913 XXXX XXXX (4) + 107 24 8.3215905183 226.4419900913 XXXX XXXX (1) + 108 128 9.5888718057 260.9264670777 Au B1u (5) + 109 82 9.5918601829 261.0077849570 u B3u (3) + 110 56 9.5918601829 261.0077849570 u B2u (2) + 111 129 9.6008348470 261.2519979821 u B1u (5) + 112 184 9.6008348470 261.2519979821 u Au (8) + 113 83 9.6158246986 261.6598925797 u B3u (3) + 114 57 9.6158246986 261.6598925797 u B2u (2) + 115 185 9.6368789120 262.2328068544 Au (8) + 116 130 9.6368789120 262.2328068544 B1u (5) + 117 58 9.6640684564 262.9726719710 u B2u (2) + 118 84 9.6640684564 262.9726719710 u B3u (3) + 119 131 10.8864781799 296.2361316283 Au B1u (5) + 120 59 10.8981508290 296.5537605599 u B2u (2) + 121 85 10.8981508290 296.5537605599 u B3u (3) + 122 186 10.9332783458 297.5096288869 u Au (8) + 123 132 10.9332783458 297.5096288869 u B1u (5) + 124 86 10.9922312682 299.1138194600 u B3u (3) + 125 60 10.9922312682 299.1138194600 u B2u (2) + 126 25 11.6403066582 316.7488473688 Ag Ag (1) + 127 170 11.6466118877 316.9204213861 g B2g (7) + 128 150 11.6466118877 316.9204213861 g B3g (6) + 129 104 11.6655472569 317.4356789773 g B1g (4) + 130 26 11.6655472569 317.4356789773 g Ag (1) + 131 151 11.6971832957 318.2965393590 g B3g (6) + 132 171 11.6971832957 318.2965393590 g B2g (7) + 133 105 11.7416726294 319.5071556765 g B1g (4) + 134 27 11.7416726294 319.5071556765 g Ag (1) + 135 28 12.8139430366 348.6851168337 Ag Ag (1) + 136 172 12.8397366451 349.3869966052 g B2g (7) + 137 152 12.8397366451 349.3869966053 g B3g (6) + 138 29 12.9188507298 351.5398002973 g Ag (1) + 139 106 12.9188507298 351.5398002973 g B1g (4) + 140 30 18.2691706945 497.1294081668 Ag Ag (1) + 141 133 20.8730218054 567.9837990639 Au B1u (5) + 142 61 20.9574826919 570.2820966293 u B2u (2) + 143 87 20.9574826919 570.2820966293 u B3u (3) + 144 31 21.3425518312 580.7603606134 Ag Ag (1) + 145 153 21.3455657750 580.8423741928 g B3g (6) + 146 173 21.3455657750 580.8423741928 g B2g (7) + 147 107 21.3546129271 581.0885597168 g B1g (4) + 148 32 21.3546129271 581.0885597168 g Ag (1) + 149 174 21.3697093039 581.4993530153 g B2g (7) + 150 154 21.3697093039 581.4993530153 g B3g (6) + 151 108 21.3908817822 582.0754854395 g B1g (4) + 152 33 21.3908817822 582.0754854395 g Ag (1) + 153 155 21.4181683805 582.8179915262 XXXX XXXX (6) + 154 175 21.4181683805 582.8179915262 XXXX XXXX (7) + 155 109 21.4516186702 583.7282201863 XXXX XXXX (4) + 156 34 21.4516186702 583.7282201863 XXXX XXXX (1) + 157 134 25.3210593935 689.0210552499 Au B1u (5) + 158 62 25.3261457227 689.1594613046 u B2u (2) + 159 88 25.3261457227 689.1594613046 u B3u (3) + 160 135 25.3414112992 689.5748587605 u B1u (5) + 161 187 25.3414112992 689.5748587605 u Au (8) + 162 63 25.3668765802 690.2678042833 u B2u (2) + 163 89 25.3668765802 690.2678042833 u B3u (3) + 164 188 25.4025778454 691.2392850983 Au (8) + 165 136 25.4025778454 691.2392850983 B1u (5) + 166 90 25.4485701185 692.4907984762 u B3u (3) + 167 64 25.4485701185 692.4907984762 u B2u (2) + 168 137 26.8993583544 731.9687533947 Au B1u (5) + 169 65 26.9125683722 732.3282162542 u B2u (2) + 170 91 26.9125683722 732.3282162542 u B3u (3) + 171 138 26.9522924213 733.4091625861 u B1u (5) + 172 189 26.9522924213 733.4091625861 u Au (8) + 173 92 27.0188314416 735.2197813765 u B3u (3) + 174 66 27.0188314416 735.2197813765 u B2u (2) + 175 35 29.9225819051 814.2348485372 Ag Ag (1) + 176 176 29.9307040348 814.4558629237 g B2g (7) + 177 156 29.9307040348 814.4558629237 g B3g (6) + 178 110 29.9550930523 815.1195218282 g B1g (4) + 179 36 29.9550930523 815.1195218282 g Ag (1) + 180 177 29.9958185853 816.2277199222 g B2g (7) + 181 157 29.9958185853 816.2277199222 g B3g (6) + 182 37 30.0530026818 817.7837782949 g Ag (1) + 183 111 30.0530026818 817.7837782949 g B1g (4) + 184 38 32.9021614324 895.3133294257 Ag Ag (1) + 185 178 32.9266098639 895.9786050697 g B2g (7) + 186 158 32.9266098639 895.9786050697 g B3g (6) + 187 112 33.0008873238 897.9997975083 g B1g (4) + 188 39 33.0008873238 897.9997975083 g Ag (1) + 189 40 97.8449815324 2662.4973062446 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 6.28/ 3.64 seconds. +--executable xvscf finished with status 0 in 3.68 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482321 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366897 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281182 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119775 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122549 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.6628895 1 95 1.3003329 4 + 2 -2.0438903 2 96 1.5532788 4 + 3 -2.0438903 3 97 4.3619799 4 + 4 -0.4342436 1 98 4.3907131 4 + 5 -0.1959639 1 99 4.7605799 4 + 6 -0.1925798 1 100 8.2645615 4 + 7 -0.0608541 1 101 8.2806696 4 + 8 0.2825378 1 102 8.3076385 4 + 9 0.2868522 1 103 11.6225911 4 + 10 1.1131106 1 104 11.6734308 4 + 11 1.2842468 1 105 12.7811699 4 + 12 1.2882487 1 106 21.3326666 4 + 13 1.3003329 1 107 21.3627513 4 + 14 1.5532788 1 108 21.4130731 4 + 15 1.5689562 1 109 29.9041110 4 + 16 4.3523829 1 110 29.9721050 4 + 17 4.3619799 1 111 32.9114321 4 + 18 4.3907131 1 112 -1.2237789 5 + 19 4.7605799 1 113 -0.3264398 5 + 20 4.7631735 1 114 -0.1339598 5 + 21 5.0334274 1 115 0.2014354 5 + 22 8.2592043 1 116 0.2050414 5 + 23 8.2645615 1 117 0.3667689 5 + 24 8.2806696 1 118 1.4052623 5 + 25 8.3076385 1 119 1.4135807 5 + 26 11.6056084 1 120 1.9697985 5 + 27 11.6225911 1 121 3.5074134 5 + 28 11.6734308 1 122 3.5118672 5 + 29 12.7504402 1 123 3.5252778 5 + 30 12.7811699 1 124 4.2354559 5 + 31 18.2000866 1 125 4.2491907 5 + 32 21.3226563 1 126 6.3397957 5 + 33 21.3326666 1 127 9.5724545 5 + 34 21.3627513 1 128 9.5819675 5 + 35 21.4130731 1 129 9.6105978 5 + 36 29.8814773 1 130 10.8344488 5 + 37 29.9041110 1 131 10.8576130 5 + 38 29.9721050 1 132 20.8444715 5 + 39 32.8598778 1 133 25.2894783 5 + 40 32.9114321 1 134 25.3050194 5 + 41 97.8203178 1 135 25.3517139 5 + 42 -0.3364145 2 136 26.8506276 5 + 43 -0.1416305 2 137 26.8818092 5 + 44 0.2023356 2 138 -0.1951762 6 + 45 0.2095736 2 139 0.2856438 6 + 46 0.3406511 2 140 1.2852454 6 + 47 1.4073429 2 141 1.2932731 6 + 48 1.4239844 2 142 1.5646718 6 + 49 1.9375600 2 143 4.3547817 6 + 50 3.5085261 2 144 4.3739726 6 + 51 3.5174460 2 145 4.7629868 6 + 52 3.5353847 2 146 8.2605430 6 + 53 4.2388903 2 147 8.2712666 6 + 54 4.2663598 2 148 8.2927867 6 + 55 6.3355083 2 149 11.6098555 6 + 56 9.5748313 2 150 11.6437958 6 + 57 9.5938800 2 151 12.7580240 6 + 58 9.6321610 2 152 21.3251580 6 + 59 10.8402366 2 153 21.3451920 6 + 60 10.8866220 2 154 21.3853680 6 + 61 20.8652774 2 155 29.8871342 6 + 62 25.2933625 2 156 29.9324250 6 + 63 25.3244624 2 157 32.8726921 6 + 64 25.3868063 2 158 -0.1951762 7 + 65 26.8584161 2 159 0.2856438 7 + 66 26.9208917 2 160 1.2852454 7 + 67 -0.3364145 3 161 1.2932731 7 + 68 -0.1416305 3 162 1.5646718 7 + 69 0.2023356 3 163 4.3547817 7 + 70 0.2095736 3 164 4.3739726 7 + 71 0.3406511 3 165 4.7629868 7 + 72 1.4073429 3 166 8.2605430 7 + 73 1.4239844 3 167 8.2712666 7 + 74 1.9375600 3 168 8.2927867 7 + 75 3.5085261 3 169 11.6098555 7 + 76 3.5174460 3 170 11.6437958 7 + 77 3.5353847 3 171 12.7580240 7 + 78 4.2388903 3 172 21.3251580 7 + 79 4.2663598 3 173 21.3451920 7 + 80 6.3355083 3 174 21.3853680 7 + 81 9.5748313 3 175 29.8871342 7 + 82 9.5938800 3 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29.9225819050847 29.9550930522762 30.0530026817709 + 32.9021614323999 33.0008873238083 97.8449815324206 + -1.03680167020533 -0.309748419170916 -0.120607281276398 + 0.203653526699835 0.211952440657437 0.409360095521877 + 1.41985880794333 1.44701686045821 2.05396699606062 + 3.51242590092284 3.52247318620673 3.54268637082844 + 4.27740704717955 4.33725150765431 6.46337203924082 + 9.59186018293303 9.61582469855828 9.66406845640098 + 10.8981508290343 10.9922312681836 20.9574826919412 + 25.3261457226994 25.3668765801626 25.4485701184976 + 26.9125683721822 27.0188314415693 -1.03680167020534 + -0.309748419170918 -0.120607281276398 0.203653526699834 + 0.211952440657434 0.409360095521864 1.41985880794332 + 1.44701686045821 2.05396699606067 3.51242590092283 + 3.52247318620672 3.54268637082843 4.27740704717959 + 4.33725150765430 6.46337203924085 9.59186018293299 + 9.61582469855824 9.66406845640106 10.8981508290343 + 10.9922312681835 20.9574826919413 25.3261457226995 + 25.3668765801627 25.4485701184975 26.9125683721822 + 27.0188314415693 -0.180814425820813 0.334655363073696 + 1.29081337561202 1.30434468501108 1.67457942197215 + 4.38011798428976 4.41939004710181 4.91753105587211 + 8.27252415594459 8.29086098455473 8.32159051830172 + 11.6655472568606 11.7416726294216 12.9188507298494 + 21.3546129270580 21.3908817821976 21.4516186702325 + 29.9550930522758 30.0530026817709 33.0008873238083 + -1.12973608852568 -0.321053846657677 -0.129715528228873 + 0.202614114065220 0.206760157647554 0.381025483546671 + 1.41644677779086 1.43004328667172 1.99715825849465 + 3.51117267473544 3.51618913192150 3.53129660533096 + 4.26996146863488 4.29977253519603 6.37625358763992 + 9.58887180567497 9.60083484701140 9.63687891202214 + 10.8864781798754 10.9332783458161 20.8730218054234 + 25.3210593934711 25.3414112992304 25.4025778453567 + 26.8993583543692 26.9522924213444 -0.188372904339572 + 0.315085292499986 1.28746749511442 1.29642122003722 + 1.63397868781960 4.37039134055464 4.39640407036966 + 4.85417968282904 8.26795159997946 8.28015540931764 + 8.30466303147631 11.6466118876600 11.6971832956864 + 12.8397366451150 21.3455657749771 21.3697093039122 + 21.4181683804522 29.9307040348292 29.9958185853293 + 32.9266098639323 -0.188372904339560 0.315085292499987 + 1.28746749511442 1.29642122003721 1.63397868781963 + 4.37039134055466 4.39640407036965 4.85417968282905 + 8.26795159997948 8.28015540931763 8.30466303147628 + 11.6466118876600 11.6971832956865 12.8397366451148 + 21.3455657749771 21.3697093039121 21.4181683804522 + 29.9307040348291 29.9958185853291 32.9266098639323 + 0.206760157647558 1.43004328667171 3.51618913192149 + 3.53129660533095 4.29977253519602 9.60083484701143 + 9.63687891202211 10.9332783458160 25.3414112992305 + 25.4025778453565 26.9522924213444 + @CHECKOUT-I, Total execution time (CPU/WALL): 34.24/ 238.88 seconds. +--executable xvtran finished with status 0 in 238.93 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18583924 + PPPH 1205310 + PPHH 20216 + PHPH 13765 + PHHH 500 + HHHH 9 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37957210 + PPPH1H 1231982 + PPPH2H 410070 + PPHH 13617 + PHPH1P 2438 + PHPH2P 14088 + PHHH1P 88 + PHHH2P 186 + HHHH 3 + + TOTAL 39629682 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.100227013614 a.u. + E2(AA) = -0.015155024884 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.073071223385 a.u. + E2(SINGLE) = -0.004599308294 a.u. + E2(TOT) = -0.088226248269 a.u. + Total MP2 energy = -73.193052570177 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 96 14]-0.00931 [ 2 1 142 112] 0.00926 [ 3 1 162 112] 0.00926 +[ 3 1 159 112]-0.00823 [ 2 1 139 112]-0.00823 [ 3 2 96 8] 0.00749 +[ 3 2 93 14] 0.00749 [ 3 2 93 8]-0.00700 [ 3 2 74 49]-0.00692 +[ 3 2 71 46]-0.00654 [ 3 2 71 49]-0.00625 [ 3 2 74 46]-0.00625 +[ 3 2 99 14] 0.00606 [ 3 2 96 19] 0.00606 [ 3 2 99 19]-0.00570 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0441487181. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.06573 [ 3 1 162 112] 0.01817 [ 2 1 142 112] 0.01817 +[ 2 1 14 40] 0.01774 [ 2 1 96 66] 0.01774 [ 3 1 96 40] 0.01774 +[ 3 1 14 66]-0.01774 [ 3 1 159 112]-0.01568 [ 2 1 139 112]-0.01568 +[ 3 1 8 66] 0.01558 [ 2 1 8 40]-0.01558 [ 2 1 93 66]-0.01558 +[ 3 1 93 40]-0.01558 [ 3 1 165 112]-0.01094 [ 2 1 145 112]-0.01094 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1172899402. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 16.94/ 78.03 seconds. +--executable xintprc finished with status 0 in 78.22 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.092882177844 a.u. + transposing abij + The total correlation energy is -0.105947566290 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.28348964E-01. + Largest element of DIIS residual : -0.28348964E-01. + transposing abij + The total correlation energy is -0.110308411469 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14687075E-01. + Largest element of DIIS residual : -0.49824628E-02. + transposing abij + The total correlation energy is -0.113283038105 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.26392376E-02. + Largest element of DIIS residual : -0.30873375E-03. + transposing abij + The total correlation energy is -0.113659412255 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.32165370E-03. + Largest element of DIIS residual : -0.80525272E-04. + transposing abij + The total correlation energy is -0.113709056665 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.18112358E-04. + Largest element of DIIS residual : 0.10811257E-04. + transposing abij + The total correlation energy is -0.113707104904 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.70315611E-05. + Largest element of DIIS residual : 0.27398542E-05. + transposing abij + The total correlation energy is -0.113709104994 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13300773E-05. + Largest element of DIIS residual : -0.80233754E-06. + transposing abij + The total correlation energy is -0.113709417247 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.45913079E-06. + Largest element of DIIS residual : -0.23517686E-06. + transposing abij + The total correlation energy is -0.113709550722 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.13134880E-06. + Largest element of DIIS residual : 0.86343178E-07. + transposing abij + The total correlation energy is -0.113709562197 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.10192489E-06. + Largest element of DIIS residual : -0.54205324E-07. + transposing abij + The total correlation energy is -0.113709588534 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.23068249E-07. + Largest element of DIIS residual : -0.96734500E-08. + transposing abij + The total correlation energy is -0.113709592642 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.12023878E-07. + Largest element of DIIS residual : 0.33373690E-08. + transposing abij + The total correlation energy is -0.113709596121 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.29758112E-08. + Largest element of DIIS residual : -0.13715831E-08. + transposing abij + The total correlation energy is -0.113709596373 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.51599072E-08. + Largest element of DIIS residual : -0.12677631E-08. + transposing abij + The total correlation energy is -0.113709596978 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.49323885E-08. + Largest element of DIIS residual : -0.17602727E-08. + transposing abij + The total correlation energy is -0.113709595995 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.22042297E-07. + Largest element of DIIS residual : 0.32229358E-09. + transposing abij + The total correlation energy is -0.113709597291 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.45047566E-08. + Largest element of DIIS residual : 0.14546158E-09. + transposing abij + The total correlation energy is -0.113709597487 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22687303E-08. + Largest element of DIIS residual : 0.28475847E-10. + transposing abij + The total correlation energy is -0.113709597614 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.59249007E-09. + Largest element of DIIS residual : 0.19448309E-10. + transposing abij + The total correlation energy is -0.113709597657 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.14443896E-09. + Largest element of DIIS residual : 0.18415408E-10. + transposing abij + The total correlation energy is -0.113709597662 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.16578326E-09. + Largest element of DIIS residual : 0.11695803E-10. + transposing abij + The total correlation energy is -0.113709597657 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.37986805E-09. + Largest element of DIIS residual : 0.12261566E-10. + transposing abij + The total correlation energy is -0.113709597667 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.14080774E-09. + Largest element of DIIS residual : 0.37139852E-11. + transposing abij + The total correlation energy is -0.113709597673 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.10157150E-10. + Largest element of DIIS residual : 0.83398181E-12. + Amplitude equations converged in 24iterations. + The total correlation energy is -0.113709597674 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 4 ] 0.01339 [ 1 7 ]-0.01190 [ 1 10 ] 0.01160 +[ 1 15 ]-0.00939 [ 1 9 ] 0.00799 [ 1 20 ] 0.00599 +[ 1 5 ]-0.00433 [ 1 21 ]-0.00291 [ 1 29 ]-0.00144 +[ 2 49 ] 0.00070 [ 3 74 ] 0.00070 [ 3 71 ] 0.00066 +[ 2 46 ] 0.00066 [ 2 43 ] 0.00024 [ 3 68 ] 0.00024 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 88 symmetry allowed elements): 0.0259756630. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 96 14]-0.00990 [ 3 1 162 112] 0.00912 [ 2 1 142 112] 0.00912 +[ 2 1 139 112]-0.00861 [ 3 1 159 112]-0.00861 [ 3 2 74 49]-0.00813 +[ 3 2 71 46]-0.00796 [ 3 2 96 8] 0.00795 [ 3 2 93 14] 0.00795 +[ 3 2 74 46]-0.00754 [ 3 2 71 49]-0.00754 [ 3 2 93 8]-0.00736 +[ 3 2 99 14] 0.00641 [ 3 2 96 19] 0.00641 [ 3 2 99 19]-0.00595 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0484040910. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 12 ] 0.01842 [ 1 6 ]-0.01683 [ 1 17 ]-0.01019 +[ 1 2 ]-0.00960 [ 1 3 ] 0.00933 [ 1 5 ] 0.00827 +[ 1 8 ]-0.00674 [ 1 27 ] 0.00240 [ 1 19 ] 0.00148 +[ 1 14 ] 0.00034 [ 1 29 ] 0.00032 [ 1 9 ] 0.00020 +[ 1 24 ] 0.00018 [ 1 37 ]-0.00015 [ 1 39 ]-0.00003 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0320602357. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.12512 [ 3 1 162 112] 0.02303 [ 2 1 142 112] 0.02303 +[ 2 1 96 66] 0.02223 [ 2 1 14 40] 0.02223 [ 3 1 96 40] 0.02223 +[ 3 1 14 66]-0.02223 [ 2 1 139 112]-0.02138 [ 3 1 159 112]-0.02138 +[ 3 1 8 66] 0.02105 [ 2 1 8 40]-0.02105 [ 2 1 93 66]-0.02105 +[ 3 1 93 40]-0.02105 [ 1 1 112 113]-0.01657 [ 1 1 112 117]-0.01538 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1760967381. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.092882177844 -73.193109191458 DIIS + 1 -0.105947566290 -73.206174579905 DIIS + 2 -0.110308411469 -73.210535425083 DIIS + 3 -0.113283038105 -73.213510051720 DIIS + 4 -0.113659412255 -73.213886425869 DIIS + 5 -0.113709056665 -73.213936070279 DIIS + 6 -0.113707104904 -73.213934118518 DIIS + 7 -0.113709104994 -73.213936118608 DIIS + 8 -0.113709417247 -73.213936430861 DIIS + 9 -0.113709550722 -73.213936564336 DIIS + 10 -0.113709562197 -73.213936575811 DIIS + 11 -0.113709588534 -73.213936602148 DIIS + 12 -0.113709592642 -73.213936606256 DIIS + 13 -0.113709596121 -73.213936609736 DIIS + 14 -0.113709596373 -73.213936609987 DIIS + 15 -0.113709596978 -73.213936610592 DIIS + 16 -0.113709595995 -73.213936609609 DIIS + 17 -0.113709597291 -73.213936610905 DIIS + 18 -0.113709597487 -73.213936611101 DIIS + 19 -0.113709597614 -73.213936611228 DIIS + 20 -0.113709597657 -73.213936611271 DIIS + 21 -0.113709597662 -73.213936611277 DIIS + 22 -0.113709597657 -73.213936611271 DIIS + 23 -0.113709597667 -73.213936611281 DIIS + 24 -0.113709597674 -73.213936611288 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -73.10022701361417 a.u. + The correlation energy is -0.11370959767403 a.u. + The total energy is -73.21393661128820 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 1683.18/ 760.60 seconds. +--executable xvcc finished with status 0 in 760.66 seconds (walltime). + The final electronic energy is -73.213936611288204 a.u. + This computation required 1151.19 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 09:55:48 EDT 2024 + diff --git a/O++/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt b/O++/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..a970880 --- /dev/null +++ b/O++/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt @@ -0,0 +1,1616 @@ +Starting run at: Tue Mar 26 09:36:01 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1048 + Tue Mar 26 09:36:01 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 1.41 seconds. +--executable xjoda finished with status 0 in 1.45 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.310000000000000E-005 -9.700000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266000000000000E-004 -5.140000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563000000000000E-004 -2.169000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916000000000001E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119770000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238760000000000E-002 -7.533100000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285969999999999E-002 -1.978890000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583800000000 -4.606280000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893400000000 -0.137542100000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426100000000 -0.105119400000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049100000000000E-002 0.144771400000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680000000000000E-004 0.441463300000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.365800000000000 1.057100000000000E-003 0.444681400000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.157000000000000 -9.720000000000000E-005 0.128242500000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.935000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 525.600000000000 1.666000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.600000000000 1.433300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 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0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260900000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 482321 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119775 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366897 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122549 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091542. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 51.68/ 52.20 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 51.84/ 52.82 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 52.86 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.48 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.908530102826958 0.9132525258D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.830498855604972 0.8259250265D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.096652922720594 0.7080290810D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.100127713397086 0.9782951086D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.100225397689485 0.1669425131D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.100226964316818 0.1233316992D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.100227013149578 0.1885300918D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.100227013604552 0.2512117731D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.100227013614671 0.4835802846D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.100227013613960 0.2638138131D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.100227013614074 0.7884479278D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.100227013613960 0.7666831059D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -73.100227013614159 0.1153993567D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.100227013614173 0.6351141835D-11 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3128625833 -607.1638585046 Ag Ag (1) + 2 2 -2.6628894915 -72.4609069037 Ag Ag (1) + 3 67 -2.0438903292 -55.6170833761 u B3u (3) + 4 41 -2.0438903292 -55.6170833761 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 113 -1.2237788842 -33.3007164142 Au B1u (5) + 6 3 -0.4342435543 -11.8163678437 Ag Ag (1) + 7 68 -0.3364144665 -9.1543030281 u B3u (3) + 8 42 -0.3364144665 -9.1543030281 u B2u (2) + 9 114 -0.3264398299 -8.8828793692 Au B1u (5) + 10 4 -0.1959638566 -5.3324476354 Ag Ag (1) + 11 159 -0.1951762372 -5.3110154215 g B2g (7) + 12 139 -0.1951762372 -5.3110154215 g B3g (6) + 13 5 -0.1925797741 -5.2403620679 g Ag (1) + 14 93 -0.1925797741 -5.2403620679 g B1g (4) + 15 69 -0.1416304690 -3.8539609921 u B3u (3) + 16 43 -0.1416304690 -3.8539609921 u B2u (2) + 17 115 -0.1339598011 -3.6452315091 Au B1u (5) + 18 6 -0.0608541105 -1.6559245335 Ag Ag (1) + 19 116 0.2014353966 5.4813358084 Au B1u (5) + 20 44 0.2023356047 5.5058317145 u B2u (2) + 21 70 0.2023356047 5.5058317145 u B3u (3) + 22 117 0.2050414060 5.5794603114 u B1u (5) + 23 179 0.2050414060 5.5794603114 u Au (8) + 24 45 0.2095736152 5.7027879948 u B2u (2) + 25 71 0.2095736152 5.7027879948 u B3u (3) + 26 94 0.2825378097 7.6882446650 g B1g (4) + 27 7 0.2825378097 7.6882446650 g Ag (1) + 28 140 0.2856437803 7.7727624219 g B3g (6) + 29 160 0.2856437803 7.7727624219 g B2g (7) + 30 8 0.2868522479 7.8056464957 Ag Ag (1) + 31 72 0.3406510894 9.2695873997 u B3u (3) + 32 46 0.3406510894 9.2695873997 u B2u (2) + 33 118 0.3667688782 9.9802885644 Au B1u (5) + 34 9 1.1131105572 30.2892781384 Ag Ag (1) + 35 10 1.2842467965 34.9461319609 Ag Ag (1) + 36 161 1.2852454485 34.9733066619 g B2g (7) + 37 141 1.2852454485 34.9733066619 g B3g (6) + 38 95 1.2882486864 35.0550289206 g B1g (4) + 39 11 1.2882486864 35.0550289206 g Ag (1) + 40 142 1.2932730598 35.1917490724 g B3g (6) + 41 162 1.2932730598 35.1917490724 g B2g (7) + 42 96 1.3003329359 35.3838580659 g B1g (4) + 43 12 1.3003329359 35.3838580659 g Ag (1) + 44 119 1.4052623118 38.2391315441 Au B1u (5) + 45 73 1.4073429111 38.2957475299 u B3u (3) + 46 47 1.4073429111 38.2957475299 u B2u (2) + 47 180 1.4135806502 38.4654850390 u Au (8) + 48 120 1.4135806502 38.4654850390 u B1u (5) + 49 48 1.4239843550 38.7485842386 u B2u (2) + 50 74 1.4239843550 38.7485842386 u B3u (3) + 51 97 1.5532788359 42.2668659299 g B1g (4) + 52 13 1.5532788359 42.2668659299 g Ag (1) + 53 163 1.5646717718 42.5768834769 g B2g (7) + 54 143 1.5646717718 42.5768834769 g B3g (6) + 55 14 1.5689562472 42.6934699801 Ag Ag (1) + 56 49 1.9375599872 52.7236876713 u B2u (2) + 57 75 1.9375599872 52.7236876713 u B3u (3) + 58 121 1.9697984924 53.6009419984 Au B1u (5) + 59 122 3.5074133718 95.4415700033 Au B1u (5) + 60 76 3.5085260724 95.4718481261 u B3u (3) + 61 50 3.5085260724 95.4718481261 u B2u (2) + 62 181 3.5118672156 95.5627652526 u Au (8) + 63 123 3.5118672156 95.5627652526 u B1u (5) + 64 77 3.5174459740 95.7145709876 u B3u (3) + 65 51 3.5174459740 95.7145709876 u B2u (2) + 66 182 3.5252778021 95.9276858646 Au (8) + 67 124 3.5252778021 95.9276858646 B1u (5) + 68 78 3.5353846885 96.2027082247 u B3u (3) + 69 52 3.5353846885 96.2027082247 u B2u (2) + 70 125 4.2354558775 115.2526137573 Au B1u (5) + 71 53 4.2388903122 115.3460694762 u B2u (2) + 72 79 4.2388903122 115.3460694762 u B3u (3) + 73 126 4.2491907174 115.6263577499 u B1u (5) + 74 183 4.2491907174 115.6263577499 u Au (8) + 75 80 4.2663598420 116.0935533821 u B3u (3) + 76 54 4.2663598420 116.0935533821 u B2u (2) + 77 15 4.3523828682 118.4343589296 Ag Ag (1) + 78 144 4.3547817400 118.4996355514 g B3g (6) + 79 164 4.3547817400 118.4996355514 g B2g (7) + 80 16 4.3619798744 118.6955067445 g Ag (1) + 81 98 4.3619798744 118.6955067445 g B1g (4) + 82 165 4.3739726359 119.0218463757 g B2g (7) + 83 145 4.3739726359 119.0218463757 g B3g (6) + 84 17 4.3907130608 119.4773764975 g Ag (1) + 85 99 4.3907130608 119.4773764975 g B1g (4) + 86 100 4.7605798816 129.5419643657 g B1g (4) + 87 18 4.7605798816 129.5419643657 g Ag (1) + 88 166 4.7629868246 129.6074606121 g B2g (7) + 89 146 4.7629868246 129.6074606121 g B3g (6) + 90 19 4.7631735111 129.6125406120 Ag Ag (1) + 91 20 5.0334273881 136.9665224735 Ag Ag (1) + 92 55 6.3355082917 172.3979451599 u B2u (2) + 93 81 6.3355082917 172.3979451599 u B3u (3) + 94 127 6.3397956788 172.5146108931 Au B1u (5) + 95 21 8.2592042509 224.7443734488 Ag Ag (1) + 96 167 8.2605430083 224.7808028899 g B2g (7) + 97 147 8.2605430083 224.7808028899 g B3g (6) + 98 101 8.2645615373 224.8901526243 g B1g (4) + 99 22 8.2645615373 224.8901526243 g Ag (1) + 100 168 8.2712666261 225.0726073666 g B2g (7) + 101 148 8.2712666261 225.0726073666 g B3g (6) + 102 102 8.2806696477 225.3284765917 g B1g (4) + 103 23 8.2806696477 225.3284765917 g Ag (1) + 104 169 8.2927866511 225.6581970170 XXXX XXXX (7) + 105 149 8.2927866511 225.6581970170 XXXX XXXX (6) + 106 103 8.3076384935 226.0623361948 XXXX XXXX (4) + 107 24 8.3076384935 226.0623361948 XXXX XXXX (1) + 108 128 9.5724545171 260.4797299443 Au B1u (5) + 109 82 9.5748313249 260.5444061727 u B3u (3) + 110 56 9.5748313249 260.5444061727 u B2u (2) + 111 129 9.5819674509 260.7385900335 u B1u (5) + 112 184 9.5819674509 260.7385900335 u Au (8) + 113 83 9.5938800374 261.0627479909 u B3u (3) + 114 57 9.5938800374 261.0627479909 u B2u (2) + 115 185 9.6105977695 261.5176606094 Au (8) + 116 130 9.6105977695 261.5176606094 B1u (5) + 117 58 9.6321610457 262.1044271844 u B2u (2) + 118 84 9.6321610457 262.1044271844 u B3u (3) + 119 131 10.8344487709 294.8203394316 Au B1u (5) + 120 85 10.8402365557 294.9778330642 u B3u (3) + 121 59 10.8402365557 294.9778330642 u B2u (2) + 122 186 10.8576130019 295.4506702032 u Au (8) + 123 132 10.8576130019 295.4506702032 u B1u (5) + 124 86 10.8866219867 296.2400448108 u B3u (3) + 125 60 10.8866219867 296.2400448108 u B2u (2) + 126 25 11.6056084287 315.8046605432 Ag Ag (1) + 127 170 11.6098554992 315.9202292078 g B2g (7) + 128 150 11.6098554992 315.9202292079 g B3g (6) + 129 104 11.6225910560 316.2667813274 g B1g (4) + 130 26 11.6225910560 316.2667813274 g Ag (1) + 131 151 11.6437957763 316.8437911013 g B3g (6) + 132 171 11.6437957763 316.8437911013 g B2g (7) + 133 105 11.6734308171 317.6502015562 g B1g (4) + 134 27 11.6734308171 317.6502015562 g Ag (1) + 135 28 12.7504402219 346.9571173980 Ag Ag (1) + 136 172 12.7580239922 347.1634822787 g B2g (7) + 137 152 12.7580239922 347.1634822787 g B3g (6) + 138 29 12.7811699255 347.7933151444 g Ag (1) + 139 106 12.7811699255 347.7933151444 g B1g (4) + 140 30 18.2000865672 495.2495334945 Ag Ag (1) + 141 133 20.8444714527 567.2069044685 Au B1u (5) + 142 61 20.8652773983 567.7730630318 u B2u (2) + 143 87 20.8652773983 567.7730630318 u B3u (3) + 144 31 21.3226563012 580.2189757172 Ag Ag (1) + 145 153 21.3251580293 580.2870512004 g B3g (6) + 146 173 21.3251580293 580.2870512004 g B2g (7) + 147 107 21.3326665716 580.4913690242 g B1g (4) + 148 32 21.3326665716 580.4913690242 g Ag (1) + 149 174 21.3451920200 580.8322038023 g B2g (7) + 150 154 21.3451920200 580.8322038023 g B3g (6) + 151 108 21.3627512547 581.3100148710 g B1g (4) + 152 33 21.3627512547 581.3100148710 g Ag (1) + 153 155 21.3853680368 581.9254487989 XXXX XXXX (6) + 154 175 21.3853680368 581.9254487989 XXXX XXXX (7) + 155 109 21.4130731398 582.6793429805 XXXX XXXX (4) + 156 34 21.4130731398 582.6793429805 XXXX XXXX (1) + 157 134 25.2894782787 688.1616894289 Au B1u (5) + 158 88 25.2933624750 688.2673837825 u B3u (3) + 159 62 25.2933624750 688.2673837825 u B2u (2) + 160 135 25.3050194399 688.5845859246 u B1u (5) + 161 187 25.3050194399 688.5845859246 u Au (8) + 162 63 25.3244624288 689.1136565479 u B2u (2) + 163 89 25.3244624288 689.1136565479 u B3u (3) + 164 188 25.3517139435 689.8552079649 Au (8) + 165 136 25.3517139435 689.8552079649 B1u (5) + 166 90 25.3868063074 690.8101197335 u B3u (3) + 167 64 25.3868063074 690.8101197335 u B2u (2) + 168 137 26.8506275698 730.6427213315 Au B1u (5) + 169 91 26.8584160909 730.8546577656 u B3u (3) + 170 65 26.8584160909 730.8546577656 u B2u (2) + 171 138 26.8818091553 731.4912154104 u B1u (5) + 172 189 26.8818091553 731.4912154104 u Au (8) + 173 92 26.9208916877 732.5547051849 u B3u (3) + 174 66 26.9208916877 732.5547051849 u B2u (2) + 175 35 29.8814772661 813.1163344460 Ag Ag (1) + 176 176 29.8871342454 813.2702686778 g B2g (7) + 177 156 29.8871342454 813.2702686778 g B3g (6) + 178 110 29.9041110234 813.7322302927 g B1g (4) + 179 36 29.9041110234 813.7322302927 g Ag (1) + 180 177 29.9324250229 814.5026933906 g B2g (7) + 181 157 29.9324250229 814.5026933906 g B3g (6) + 182 111 29.9721050311 815.5824413070 g B1g (4) + 183 37 29.9721050311 815.5824413070 g Ag (1) + 184 38 32.8598777719 894.1627325286 Ag Ag (1) + 185 178 32.8726920710 894.5114273347 g B2g (7) + 186 158 32.8726920710 894.5114273348 g B3g (6) + 187 39 32.9114320675 895.5655962320 g Ag (1) + 188 112 32.9114320675 895.5655962320 g B1g (4) + 189 40 97.8203177577 2661.8261708147 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2100310395 -604.3656699404 Ag Ag (1) + 2 2 -2.2961011710 -62.4800892895 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 113 -1.1297360885 -30.7416818457 Au B1u (5) + 4 67 -1.0368016702 -28.2128077577 u B3u (3) + 5 41 -1.0368016702 -28.2128077577 u B2u (2) + 6 3 -0.4205409498 -11.4435010215 Ag Ag (1) + 7 114 -0.3210538467 -8.7363193134 Au B1u (5) + 8 68 -0.3097484192 -8.4286829916 u B3u (3) + 9 42 -0.3097484192 -8.4286829916 u B2u (2) + 10 4 -0.1909505302 -5.1960280882 Ag Ag (1) + 11 139 -0.1883729043 -5.1258873222 g B3g (6) + 12 159 -0.1883729043 -5.1258873222 g B2g (7) + 13 5 -0.1808144258 -4.9202106653 g Ag (1) + 14 93 -0.1808144258 -4.9202106653 g B1g (4) + 15 115 -0.1297155282 -3.5297389716 Au B1u (5) + 16 69 -0.1206072813 -3.2818909716 u B3u (3) + 17 43 -0.1206072813 -3.2818909716 u B2u (2) + 18 6 -0.0434103832 -1.1812565808 Ag Ag (1) + 19 116 0.2026141141 5.5134103401 Au B1u (5) + 20 70 0.2036535267 5.5416941958 u B3u (3) + 21 44 0.2036535267 5.5416941958 u B2u (2) + 22 117 0.2067601576 5.6262299216 u B1u (5) + 23 179 0.2067601576 5.6262299216 u Au (8) + 24 71 0.2119524407 5.7675191253 u B3u (3) + 25 45 0.2119524407 5.7675191253 u B2u (2) + 26 7 0.3084458684 8.3932387825 Ag Ag (1) + 27 140 0.3150852925 8.5739066979 g B3g (6) + 28 160 0.3150852925 8.5739066979 g B2g (7) + 29 94 0.3346553631 9.1064353915 g B1g (4) + 30 8 0.3346553631 9.1064353915 g Ag (1) + 31 118 0.3810254835 10.3682305180 Au B1u (5) + 32 72 0.4093600955 11.1392545079 u B3u (3) + 33 46 0.4093600955 11.1392545079 u B2u (2) + 34 9 1.1637339217 31.6668099184 Ag Ag (1) + 35 10 1.2863551913 35.0035042985 Ag Ag (1) + 36 161 1.2874674951 35.0337716246 g B2g (7) + 37 141 1.2874674951 35.0337716246 g B3g (6) + 38 95 1.2908133756 35.1248176616 g B1g (4) + 39 11 1.2908133756 35.1248176616 g Ag (1) + 40 162 1.2964212200 35.2774148663 g B2g (7) + 41 142 1.2964212200 35.2774148663 g B3g (6) + 42 12 1.3043446850 35.4930233096 g Ag (1) + 43 96 1.3043446850 35.4930233096 g B1g (4) + 44 119 1.4164467778 38.5434763362 Au B1u (5) + 45 73 1.4198588079 38.6363223968 u B3u (3) + 46 47 1.4198588079 38.6363223968 u B2u (2) + 47 180 1.4300432867 38.9134561522 u Au (8) + 48 120 1.4300432867 38.9134561522 u B1u (5) + 49 48 1.4470168605 39.3753305762 u B2u (2) + 50 74 1.4470168605 39.3753305762 u B3u (3) + 51 13 1.6203745231 44.0926323996 Ag Ag (1) + 52 143 1.6339786878 44.4628205417 g B3g (6) + 53 163 1.6339786878 44.4628205417 g B2g (7) + 54 97 1.6745794220 45.5676226850 g B1g (4) + 55 14 1.6745794220 45.5676226850 g Ag (1) + 56 121 1.9971582585 54.3454390824 Au B1u (5) + 57 49 2.0539669961 55.8912834208 u B2u (2) + 58 75 2.0539669961 55.8912834208 u B3u (3) + 59 122 3.5111726747 95.5438658358 Au B1u (5) + 60 76 3.5124259009 95.5779678541 u B3u (3) + 61 50 3.5124259009 95.5779678541 u B2u (2) + 62 181 3.5161891319 95.6803705756 u Au (8) + 63 123 3.5161891319 95.6803705756 u B1u (5) + 64 77 3.5224731862 95.8513683861 u B3u (3) + 65 51 3.5224731862 95.8513683861 u B2u (2) + 66 182 3.5312966053 96.0914658268 Au (8) + 67 124 3.5312966053 96.0914658268 B1u (5) + 68 78 3.5426863708 96.4013971026 u B3u (3) + 69 52 3.5426863708 96.4013971026 u B2u (2) + 70 125 4.2699614686 116.1915586263 Au B1u (5) + 71 53 4.2774070472 116.3941631187 u B2u (2) + 72 79 4.2774070472 116.3941631187 u B3u (3) + 73 183 4.2997725352 117.0027589880 u Au (8) + 74 126 4.2997725352 117.0027589880 u B1u (5) + 75 80 4.3372515077 118.0226136770 u B3u (3) + 76 54 4.3372515077 118.0226136770 u B2u (2) + 77 15 4.3671555625 118.8363443790 Ag Ag (1) + 78 144 4.3703913406 118.9243943759 g B3g (6) + 79 164 4.3703913406 118.9243943759 g B2g (7) + 80 98 4.3801179843 119.1890698077 g B1g (4) + 81 16 4.3801179843 119.1890698077 g Ag (1) + 82 165 4.3964040704 119.6322367401 g B2g (7) + 83 145 4.3964040704 119.6322367401 g B3g (6) + 84 17 4.4193900471 120.2577169658 g Ag (1) + 85 99 4.4193900471 120.2577169658 g B1g (4) + 86 18 4.8333225103 131.5213919226 Ag Ag (1) + 87 146 4.8541796828 132.0889444420 g B3g (6) + 88 166 4.8541796828 132.0889444420 g B2g (7) + 89 100 4.9175310559 133.8128229427 g B1g (4) + 90 19 4.9175310559 133.8128229427 g Ag (1) + 91 20 5.1129287872 139.1298655247 Ag Ag (1) + 92 127 6.3762535876 173.5066810289 Au B1u (5) + 93 55 6.4633720392 175.8772946166 u B2u (2) + 94 81 6.4633720392 175.8772946166 u B3u (3) + 95 21 8.2664284435 224.9409537261 Ag Ag (1) + 96 147 8.2679516000 224.9824009197 g B3g (6) + 97 167 8.2679516000 224.9824009197 g B2g (7) + 98 101 8.2725241559 225.1068264932 g B1g (4) + 99 22 8.2725241559 225.1068264932 g Ag (1) + 100 168 8.2801554093 225.3144834545 g B2g (7) + 101 148 8.2801554093 225.3144834545 g B3g (6) + 102 102 8.2908609846 225.6057969668 g B1g (4) + 103 23 8.2908609846 225.6057969668 g Ag (1) + 104 169 8.3046630315 225.9813697573 XXXX XXXX (7) + 105 149 8.3046630315 225.9813697573 XXXX XXXX (6) + 106 103 8.3215905183 226.4419900913 XXXX XXXX (4) + 107 24 8.3215905183 226.4419900913 XXXX XXXX (1) + 108 128 9.5888718057 260.9264670777 Au B1u (5) + 109 82 9.5918601829 261.0077849570 u B3u (3) + 110 56 9.5918601829 261.0077849570 u B2u (2) + 111 129 9.6008348470 261.2519979821 u B1u (5) + 112 184 9.6008348470 261.2519979821 u Au (8) + 113 83 9.6158246986 261.6598925797 u B3u (3) + 114 57 9.6158246986 261.6598925797 u B2u (2) + 115 185 9.6368789120 262.2328068544 Au (8) + 116 130 9.6368789120 262.2328068544 B1u (5) + 117 58 9.6640684564 262.9726719710 u B2u (2) + 118 84 9.6640684564 262.9726719710 u B3u (3) + 119 131 10.8864781799 296.2361316283 Au B1u (5) + 120 59 10.8981508290 296.5537605599 u B2u (2) + 121 85 10.8981508290 296.5537605599 u B3u (3) + 122 186 10.9332783458 297.5096288869 u Au (8) + 123 132 10.9332783458 297.5096288869 u B1u (5) + 124 86 10.9922312682 299.1138194600 u B3u (3) + 125 60 10.9922312682 299.1138194600 u B2u (2) + 126 25 11.6403066582 316.7488473688 Ag Ag (1) + 127 170 11.6466118877 316.9204213861 g B2g (7) + 128 150 11.6466118877 316.9204213861 g B3g (6) + 129 104 11.6655472569 317.4356789773 g B1g (4) + 130 26 11.6655472569 317.4356789773 g Ag (1) + 131 151 11.6971832957 318.2965393590 g B3g (6) + 132 171 11.6971832957 318.2965393590 g B2g (7) + 133 105 11.7416726294 319.5071556765 g B1g (4) + 134 27 11.7416726294 319.5071556765 g Ag (1) + 135 28 12.8139430366 348.6851168337 Ag Ag (1) + 136 172 12.8397366451 349.3869966052 g B2g (7) + 137 152 12.8397366451 349.3869966053 g B3g (6) + 138 29 12.9188507298 351.5398002973 g Ag (1) + 139 106 12.9188507298 351.5398002973 g B1g (4) + 140 30 18.2691706945 497.1294081668 Ag Ag (1) + 141 133 20.8730218054 567.9837990639 Au B1u (5) + 142 61 20.9574826919 570.2820966293 u B2u (2) + 143 87 20.9574826919 570.2820966293 u B3u (3) + 144 31 21.3425518312 580.7603606134 Ag Ag (1) + 145 153 21.3455657750 580.8423741928 g B3g (6) + 146 173 21.3455657750 580.8423741928 g B2g (7) + 147 107 21.3546129271 581.0885597168 g B1g (4) + 148 32 21.3546129271 581.0885597168 g Ag (1) + 149 174 21.3697093039 581.4993530153 g B2g (7) + 150 154 21.3697093039 581.4993530153 g B3g (6) + 151 108 21.3908817822 582.0754854395 g B1g (4) + 152 33 21.3908817822 582.0754854395 g Ag (1) + 153 155 21.4181683805 582.8179915262 XXXX XXXX (6) + 154 175 21.4181683805 582.8179915262 XXXX XXXX (7) + 155 109 21.4516186702 583.7282201863 XXXX XXXX (4) + 156 34 21.4516186702 583.7282201863 XXXX XXXX (1) + 157 134 25.3210593935 689.0210552499 Au B1u (5) + 158 62 25.3261457227 689.1594613046 u B2u (2) + 159 88 25.3261457227 689.1594613046 u B3u (3) + 160 135 25.3414112992 689.5748587605 u B1u (5) + 161 187 25.3414112992 689.5748587605 u Au (8) + 162 63 25.3668765802 690.2678042833 u B2u (2) + 163 89 25.3668765802 690.2678042833 u B3u (3) + 164 188 25.4025778454 691.2392850983 Au (8) + 165 136 25.4025778454 691.2392850983 B1u (5) + 166 90 25.4485701185 692.4907984762 u B3u (3) + 167 64 25.4485701185 692.4907984762 u B2u (2) + 168 137 26.8993583544 731.9687533947 Au B1u (5) + 169 65 26.9125683722 732.3282162542 u B2u (2) + 170 91 26.9125683722 732.3282162542 u B3u (3) + 171 138 26.9522924213 733.4091625861 u B1u (5) + 172 189 26.9522924213 733.4091625861 u Au (8) + 173 92 27.0188314416 735.2197813765 u B3u (3) + 174 66 27.0188314416 735.2197813765 u B2u (2) + 175 35 29.9225819051 814.2348485372 Ag Ag (1) + 176 176 29.9307040348 814.4558629237 g B2g (7) + 177 156 29.9307040348 814.4558629237 g B3g (6) + 178 110 29.9550930523 815.1195218282 g B1g (4) + 179 36 29.9550930523 815.1195218282 g Ag (1) + 180 177 29.9958185853 816.2277199222 g B2g (7) + 181 157 29.9958185853 816.2277199222 g B3g (6) + 182 37 30.0530026818 817.7837782949 g Ag (1) + 183 111 30.0530026818 817.7837782949 g B1g (4) + 184 38 32.9021614324 895.3133294257 Ag Ag (1) + 185 178 32.9266098639 895.9786050697 g B2g (7) + 186 158 32.9266098639 895.9786050697 g B3g (6) + 187 112 33.0008873238 897.9997975083 g B1g (4) + 188 39 33.0008873238 897.9997975083 g Ag (1) + 189 40 97.8449815324 2662.4973062446 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.51/ 2.83 seconds. +--executable xvscf finished with status 0 in 2.86 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482321 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366897 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281182 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119775 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122549 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.6628895 1 95 1.3003329 4 + 2 -2.0438903 2 96 1.5532788 4 + 3 -2.0438903 3 97 4.3619799 4 + 4 -0.4342436 1 98 4.3907131 4 + 5 -0.1959639 1 99 4.7605799 4 + 6 -0.1925798 1 100 8.2645615 4 + 7 -0.0608541 1 101 8.2806696 4 + 8 0.2825378 1 102 8.3076385 4 + 9 0.2868522 1 103 11.6225911 4 + 10 1.1131106 1 104 11.6734308 4 + 11 1.2842468 1 105 12.7811699 4 + 12 1.2882487 1 106 21.3326666 4 + 13 1.3003329 1 107 21.3627513 4 + 14 1.5532788 1 108 21.4130731 4 + 15 1.5689562 1 109 29.9041110 4 + 16 4.3523829 1 110 29.9721050 4 + 17 4.3619799 1 111 32.9114321 4 + 18 4.3907131 1 112 -1.2237789 5 + 19 4.7605799 1 113 -0.3264398 5 + 20 4.7631735 1 114 -0.1339598 5 + 21 5.0334274 1 115 0.2014354 5 + 22 8.2592043 1 116 0.2050414 5 + 23 8.2645615 1 117 0.3667689 5 + 24 8.2806696 1 118 1.4052623 5 + 25 8.3076385 1 119 1.4135807 5 + 26 11.6056084 1 120 1.9697985 5 + 27 11.6225911 1 121 3.5074134 5 + 28 11.6734308 1 122 3.5118672 5 + 29 12.7504402 1 123 3.5252778 5 + 30 12.7811699 1 124 4.2354559 5 + 31 18.2000866 1 125 4.2491907 5 + 32 21.3226563 1 126 6.3397957 5 + 33 21.3326666 1 127 9.5724545 5 + 34 21.3627513 1 128 9.5819675 5 + 35 21.4130731 1 129 9.6105978 5 + 36 29.8814773 1 130 10.8344488 5 + 37 29.9041110 1 131 10.8576130 5 + 38 29.9721050 1 132 20.8444715 5 + 39 32.8598778 1 133 25.2894783 5 + 40 32.9114321 1 134 25.3050194 5 + 41 97.8203178 1 135 25.3517139 5 + 42 -0.3364145 2 136 26.8506276 5 + 43 -0.1416305 2 137 26.8818092 5 + 44 0.2023356 2 138 -0.1951762 6 + 45 0.2095736 2 139 0.2856438 6 + 46 0.3406511 2 140 1.2852454 6 + 47 1.4073429 2 141 1.2932731 6 + 48 1.4239844 2 142 1.5646718 6 + 49 1.9375600 2 143 4.3547817 6 + 50 3.5085261 2 144 4.3739726 6 + 51 3.5174460 2 145 4.7629868 6 + 52 3.5353847 2 146 8.2605430 6 + 53 4.2388903 2 147 8.2712666 6 + 54 4.2663598 2 148 8.2927867 6 + 55 6.3355083 2 149 11.6098555 6 + 56 9.5748313 2 150 11.6437958 6 + 57 9.5938800 2 151 12.7580240 6 + 58 9.6321610 2 152 21.3251580 6 + 59 10.8402366 2 153 21.3451920 6 + 60 10.8866220 2 154 21.3853680 6 + 61 20.8652774 2 155 29.8871342 6 + 62 25.2933625 2 156 29.9324250 6 + 63 25.3244624 2 157 32.8726921 6 + 64 25.3868063 2 158 -0.1951762 7 + 65 26.8584161 2 159 0.2856438 7 + 66 26.9208917 2 160 1.2852454 7 + 67 -0.3364145 3 161 1.2932731 7 + 68 -0.1416305 3 162 1.5646718 7 + 69 0.2023356 3 163 4.3547817 7 + 70 0.2095736 3 164 4.3739726 7 + 71 0.3406511 3 165 4.7629868 7 + 72 1.4073429 3 166 8.2605430 7 + 73 1.4239844 3 167 8.2712666 7 + 74 1.9375600 3 168 8.2927867 7 + 75 3.5085261 3 169 11.6098555 7 + 76 3.5174460 3 170 11.6437958 7 + 77 3.5353847 3 171 12.7580240 7 + 78 4.2388903 3 172 21.3251580 7 + 79 4.2663598 3 173 21.3451920 7 + 80 6.3355083 3 174 21.3853680 7 + 81 9.5748313 3 175 29.8871342 7 + 82 9.5938800 3 176 29.9324250 7 + 83 9.6321610 3 177 32.8726921 7 + 84 10.8402366 3 178 0.2050414 8 + 85 10.8866220 3 179 1.4135807 8 + 86 20.8652774 3 180 3.5118672 8 + 87 25.2933625 3 181 3.5252778 8 + 88 25.3244624 3 182 4.2491907 8 + 89 25.3868063 3 183 9.5819675 8 + 90 26.8584161 3 184 9.6105978 8 + 91 26.9208917 3 185 10.8576130 8 + 92 -0.1925798 4 186 25.3050194 8 + 93 0.2825378 4 187 25.3517139 8 + 94 1.2882487 4 188 26.8818092 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.2961012 1 95 1.3043447 4 + 2 -0.4205409 1 96 1.6745794 4 + 3 -0.1909505 1 97 4.3801180 4 + 4 -0.1808144 1 98 4.4193900 4 + 5 -0.0434104 1 99 4.9175311 4 + 6 0.3084459 1 100 8.2725242 4 + 7 0.3346554 1 101 8.2908610 4 + 8 1.1637339 1 102 8.3215905 4 + 9 1.2863552 1 103 11.6655473 4 + 10 1.2908134 1 104 11.7416726 4 + 11 1.3043447 1 105 12.9188507 4 + 12 1.6203745 1 106 21.3546129 4 + 13 1.6745794 1 107 21.3908818 4 + 14 4.3671556 1 108 21.4516187 4 + 15 4.3801180 1 109 29.9550931 4 + 16 4.4193900 1 110 30.0530027 4 + 17 4.8333225 1 111 33.0008873 4 + 18 4.9175311 1 112 -1.1297361 5 + 19 5.1129288 1 113 -0.3210538 5 + 20 8.2664284 1 114 -0.1297155 5 + 21 8.2725242 1 115 0.2026141 5 + 22 8.2908610 1 116 0.2067602 5 + 23 8.3215905 1 117 0.3810255 5 + 24 11.6403067 1 118 1.4164468 5 + 25 11.6655473 1 119 1.4300433 5 + 26 11.7416726 1 120 1.9971583 5 + 27 12.8139430 1 121 3.5111727 5 + 28 12.9188507 1 122 3.5161891 5 + 29 18.2691707 1 123 3.5312966 5 + 30 21.3425518 1 124 4.2699615 5 + 31 21.3546129 1 125 4.2997725 5 + 32 21.3908818 1 126 6.3762536 5 + 33 21.4516187 1 127 9.5888718 5 + 34 29.9225819 1 128 9.6008348 5 + 35 29.9550931 1 129 9.6368789 5 + 36 30.0530027 1 130 10.8864782 5 + 37 32.9021614 1 131 10.9332783 5 + 38 33.0008873 1 132 20.8730218 5 + 39 97.8449815 1 133 25.3210594 5 + 40 -1.0368017 2 134 25.3414113 5 + 41 -0.3097484 2 135 25.4025778 5 + 42 -0.1206073 2 136 26.8993584 5 + 43 0.2036535 2 137 26.9522924 5 + 44 0.2119524 2 138 -0.1883729 6 + 45 0.4093601 2 139 0.3150853 6 + 46 1.4198588 2 140 1.2874675 6 + 47 1.4470169 2 141 1.2964212 6 + 48 2.0539670 2 142 1.6339787 6 + 49 3.5124259 2 143 4.3703913 6 + 50 3.5224732 2 144 4.3964041 6 + 51 3.5426864 2 145 4.8541797 6 + 52 4.2774070 2 146 8.2679516 6 + 53 4.3372515 2 147 8.2801554 6 + 54 6.4633720 2 148 8.3046630 6 + 55 9.5918602 2 149 11.6466119 6 + 56 9.6158247 2 150 11.6971833 6 + 57 9.6640685 2 151 12.8397366 6 + 58 10.8981508 2 152 21.3455658 6 + 59 10.9922313 2 153 21.3697093 6 + 60 20.9574827 2 154 21.4181684 6 + 61 25.3261457 2 155 29.9307040 6 + 62 25.3668766 2 156 29.9958186 6 + 63 25.4485701 2 157 32.9266099 6 + 64 26.9125684 2 158 -0.1883729 7 + 65 27.0188314 2 159 0.3150853 7 + 66 -1.0368017 3 160 1.2874675 7 + 67 -0.3097484 3 161 1.2964212 7 + 68 -0.1206073 3 162 1.6339787 7 + 69 0.2036535 3 163 4.3703913 7 + 70 0.2119524 3 164 4.3964041 7 + 71 0.4093601 3 165 4.8541797 7 + 72 1.4198588 3 166 8.2679516 7 + 73 1.4470169 3 167 8.2801554 7 + 74 2.0539670 3 168 8.3046630 7 + 75 3.5124259 3 169 11.6466119 7 + 76 3.5224732 3 170 11.6971833 7 + 77 3.5426864 3 171 12.8397366 7 + 78 4.2774070 3 172 21.3455658 7 + 79 4.3372515 3 173 21.3697093 7 + 80 6.4633720 3 174 21.4181684 7 + 81 9.5918602 3 175 29.9307040 7 + 82 9.6158247 3 176 29.9958186 7 + 83 9.6640685 3 177 32.9266099 7 + 84 10.8981508 3 178 0.2067602 8 + 85 10.9922313 3 179 1.4300433 8 + 86 20.9574827 3 180 3.5161891 8 + 87 25.3261457 3 181 3.5312966 8 + 88 25.3668766 3 182 4.2997725 8 + 89 25.4485701 3 183 9.6008348 8 + 90 26.9125684 3 184 9.6368789 8 + 91 27.0188314 3 185 10.9332783 8 + 92 -0.1808144 4 186 25.3414113 8 + 93 0.3346554 4 187 25.4025778 8 + 94 1.2908134 4 188 26.9522924 8 +------------------------------------------------------------------------ + -2.66288949145169 -2.04389032922527 -2.04389032922528 + -0.434243554252558 -0.195963856633508 -0.192579774093240 + -6.085411054547889E-002 0.282537809708596 0.286852247860534 + 1.11311055719375 1.28424679654107 1.28824868641388 + 1.30033293588197 1.55327883586824 1.56895624718871 + 4.35238286817810 4.36197987436883 4.39071306082430 + 4.76057988164368 4.76317351112629 5.03342738809267 + 8.25920425085157 8.26456153729670 8.28066964767834 + 8.30763849348259 11.6056084286848 11.6225910560425 + 11.6734308170522 12.7504402219386 12.7811699255407 + 18.2000865672452 21.3226563011573 21.3326665716008 + 21.3627512547190 21.4130731398423 29.8814772660915 + 29.9041110233571 29.9721050311238 32.8598777719090 + 32.9114320675090 97.8203177577039 -0.336414466459261 + -0.141630468965313 0.202335604683849 0.209573615238579 + 0.340651089413367 1.40734291112508 1.42398435496623 + 1.93755998716555 3.50852607244055 3.51744597401257 + 3.53538468848023 4.23889031221261 4.26635984196542 + 6.33550829172086 9.57483132491745 9.59388003738571 + 9.63216104567361 10.8402365557133 10.8866219866930 + 20.8652773982727 25.2933624750042 25.3244624287617 + 25.3868063074478 26.8584160908791 26.9208916877368 + -0.336414466459268 -0.141630468965319 0.202335604683851 + 0.209573615238586 0.340651089413340 1.40734291112507 + 1.42398435496623 1.93755998716556 3.50852607244055 + 3.51744597401256 3.53538468848022 4.23889031221265 + 4.26635984196540 6.33550829172087 9.57483132491739 + 9.59388003738566 9.63216104567367 10.8402365557133 + 10.8866219866930 20.8652773982731 25.2933624750042 + 25.3244624287617 25.3868063074478 26.8584160908791 + 26.9208916877368 -0.192579774093239 0.282537809708593 + 1.28824868641388 1.30033293588197 1.55327883586818 + 4.36197987436885 4.39071306082432 4.76057988164361 + 8.26456153729663 8.28066964767830 8.30763849348248 + 11.6225910560423 11.6734308170522 12.7811699255409 + 21.3326665716007 21.3627512547188 21.4130731398420 + 29.9041110233567 29.9721050311238 32.9114320675090 + -1.22377888417957 -0.326439829928582 -0.133959801143738 + 0.201435396645186 0.205041405994272 0.366768878217985 + 1.40526231180543 1.41358065018508 1.96979849243693 + 3.50741337183617 3.51186721556343 3.52527780210672 + 4.23545587753084 4.24919071736323 6.33979567878422 + 9.57245451711428 9.58196745092622 9.61059776951344 + 10.8344487708623 10.8576130018892 20.8444714526533 + 25.2894782787457 25.3050194399392 25.3517139435455 + 26.8506275697671 26.8818091552975 -0.195176237218395 + 0.285643780311641 1.28524544848787 1.29327305984585 + 1.56467177177425 4.35478174003482 4.37397263586660 + 4.76298682455356 8.26054300825660 8.27126662610593 + 8.29278665108079 11.6098554992191 11.6437957763396 + 12.7580239922199 21.3251580292822 21.3451920199785 + 21.3853680367793 29.8871342453630 29.9324250229280 + 32.8726920710231 -0.195176237218411 0.285643780311645 + 1.28524544848787 1.29327305984585 1.56467177177425 + 4.35478174003482 4.37397263586659 4.76298682455354 + 8.26054300825660 8.27126662610593 8.29278665108075 + 11.6098554992191 11.6437957763397 12.7580239922198 + 21.3251580292823 21.3451920199785 21.3853680367794 + 29.8871342453629 29.9324250229279 32.8726920710231 + 0.205041405994282 1.41358065018508 3.51186721556341 + 3.52527780210671 4.24919071736323 9.58196745092626 + 9.61059776951343 10.8576130018892 25.3050194399392 + 25.3517139435453 26.8818091552976 + -2.29610117100922 -0.420540949838432 -0.190950530218925 + -0.180814425820824 -4.341038320114585E-002 0.308445868373437 + 0.334655363073701 1.16373392168044 1.28635519127965 + 1.29081337561202 1.30434468501108 1.62037452309678 + 1.67457942197220 4.36715556251240 4.38011798428976 + 4.41939004710180 4.83332251026422 4.91753105587219 + 5.11292878717437 8.26642844354976 8.27252415594468 + 8.29086098455478 8.32159051830185 11.6403066581605 + 11.6655472568607 11.7416726294216 12.8139430365648 + 12.9188507298492 18.2691706944543 21.3425518312104 + 21.3546129270581 21.3908817821978 21.4516186702327 + 29.9225819050847 29.9550930522762 30.0530026817709 + 32.9021614323999 33.0008873238083 97.8449815324206 + -1.03680167020533 -0.309748419170916 -0.120607281276398 + 0.203653526699835 0.211952440657437 0.409360095521877 + 1.41985880794333 1.44701686045821 2.05396699606062 + 3.51242590092284 3.52247318620673 3.54268637082844 + 4.27740704717955 4.33725150765431 6.46337203924082 + 9.59186018293303 9.61582469855828 9.66406845640098 + 10.8981508290343 10.9922312681836 20.9574826919412 + 25.3261457226994 25.3668765801626 25.4485701184976 + 26.9125683721822 27.0188314415693 -1.03680167020534 + -0.309748419170918 -0.120607281276398 0.203653526699834 + 0.211952440657434 0.409360095521864 1.41985880794332 + 1.44701686045821 2.05396699606067 3.51242590092283 + 3.52247318620672 3.54268637082843 4.27740704717959 + 4.33725150765430 6.46337203924085 9.59186018293299 + 9.61582469855824 9.66406845640106 10.8981508290343 + 10.9922312681835 20.9574826919413 25.3261457226995 + 25.3668765801627 25.4485701184975 26.9125683721822 + 27.0188314415693 -0.180814425820813 0.334655363073696 + 1.29081337561202 1.30434468501108 1.67457942197215 + 4.38011798428976 4.41939004710181 4.91753105587211 + 8.27252415594459 8.29086098455473 8.32159051830172 + 11.6655472568606 11.7416726294216 12.9188507298494 + 21.3546129270580 21.3908817821976 21.4516186702325 + 29.9550930522758 30.0530026817709 33.0008873238083 + -1.12973608852568 -0.321053846657677 -0.129715528228873 + 0.202614114065220 0.206760157647554 0.381025483546671 + 1.41644677779086 1.43004328667172 1.99715825849465 + 3.51117267473544 3.51618913192150 3.53129660533096 + 4.26996146863488 4.29977253519603 6.37625358763992 + 9.58887180567497 9.60083484701140 9.63687891202214 + 10.8864781798754 10.9332783458161 20.8730218054234 + 25.3210593934711 25.3414112992304 25.4025778453567 + 26.8993583543692 26.9522924213444 -0.188372904339572 + 0.315085292499986 1.28746749511442 1.29642122003722 + 1.63397868781960 4.37039134055464 4.39640407036966 + 4.85417968282904 8.26795159997946 8.28015540931764 + 8.30466303147631 11.6466118876600 11.6971832956864 + 12.8397366451150 21.3455657749771 21.3697093039122 + 21.4181683804522 29.9307040348292 29.9958185853293 + 32.9266098639323 -0.188372904339560 0.315085292499987 + 1.28746749511442 1.29642122003721 1.63397868781963 + 4.37039134055466 4.39640407036965 4.85417968282905 + 8.26795159997948 8.28015540931763 8.30466303147628 + 11.6466118876600 11.6971832956865 12.8397366451148 + 21.3455657749771 21.3697093039121 21.4181683804522 + 29.9307040348291 29.9958185853291 32.9266098639323 + 0.206760157647558 1.43004328667171 3.51618913192149 + 3.53129660533095 4.29977253519602 9.60083484701143 + 9.63687891202211 10.9332783458160 25.3414112992305 + 25.4025778453565 26.9522924213444 + @CHECKOUT-I, Total execution time (CPU/WALL): 10.48/ 641.37 seconds. +--executable xvtran finished with status 0 in 641.40 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18583924 + PPPH 1205310 + PPHH 20216 + PHPH 13765 + PHHH 500 + HHHH 9 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37957210 + PPPH1H 1231982 + PPPH2H 410070 + PPHH 13617 + PHPH1P 2438 + PHPH2P 14088 + PHHH1P 88 + PHHH2P 186 + HHHH 3 + + TOTAL 39629682 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.100227013614 a.u. + E2(AA) = -0.015155024884 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.073071223385 a.u. + E2(SINGLE) = -0.004599308294 a.u. + E2(TOT) = -0.088226248269 a.u. + Total MP2 energy = -73.193052570177 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 96 14]-0.00931 [ 2 1 142 112] 0.00926 [ 3 1 162 112] 0.00926 +[ 3 1 159 112]-0.00823 [ 2 1 139 112]-0.00823 [ 3 2 96 8] 0.00749 +[ 3 2 93 14] 0.00749 [ 3 2 93 8]-0.00700 [ 3 2 74 49]-0.00692 +[ 3 2 71 46]-0.00654 [ 3 2 71 49]-0.00625 [ 3 2 74 46]-0.00625 +[ 3 2 99 14] 0.00606 [ 3 2 96 19] 0.00606 [ 3 2 99 19]-0.00570 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0441487181. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.06573 [ 3 1 162 112] 0.01817 [ 2 1 142 112] 0.01817 +[ 2 1 14 40] 0.01774 [ 2 1 96 66] 0.01774 [ 3 1 96 40] 0.01774 +[ 3 1 14 66]-0.01774 [ 3 1 159 112]-0.01568 [ 2 1 139 112]-0.01568 +[ 3 1 8 66] 0.01558 [ 2 1 8 40]-0.01558 [ 2 1 93 66]-0.01558 +[ 3 1 93 40]-0.01558 [ 3 1 165 112]-0.01094 [ 2 1 145 112]-0.01094 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1172899402. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 13.94/ 71.71 seconds. +--executable xintprc finished with status 0 in 71.75 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.092882177844 a.u. + The total correlation energy is -0.104965828636 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27103899E-01. + Largest element of DIIS residual : -0.27103899E-01. + The total correlation energy is -0.108891950812 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13673989E-01. + Largest element of DIIS residual : -0.45170747E-02. + The total correlation energy is -0.111469949069 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.23955469E-02. + Largest element of DIIS residual : -0.27820204E-03. + The total correlation energy is -0.111780767114 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.23020075E-03. + Largest element of DIIS residual : -0.71641293E-04. + The total correlation energy is -0.111800843511 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.16721526E-04. + Largest element of DIIS residual : 0.10161075E-04. + The total correlation energy is -0.111797466612 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.43766197E-05. + Largest element of DIIS residual : 0.26060169E-05. + The total correlation energy is -0.111797969957 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.12803389E-05. + Largest element of DIIS residual : 0.72225538E-06. + The total correlation energy is -0.111797949380 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.33827370E-06. + Largest element of DIIS residual : 0.91738418E-07. + The total correlation energy is -0.111797926214 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.53680886E-07. + Largest element of DIIS residual : 0.25529352E-07. + The total correlation energy is -0.111797919140 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.13210240E-07. + Largest element of DIIS residual : 0.27555877E-08. + The total correlation energy is -0.111797917861 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.24369014E-08. + Largest element of DIIS residual : 0.85095551E-09. + The total correlation energy is -0.111797917732 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.39820076E-09. + Largest element of DIIS residual : 0.25449168E-09. + The total correlation energy is -0.111797917724 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.96144481E-10. + Largest element of DIIS residual : -0.64648288E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.111797917721 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 4 ] 0.01320 [ 1 7 ]-0.01176 [ 1 10 ] 0.01151 +[ 1 15 ]-0.00932 [ 1 9 ] 0.00787 [ 1 20 ] 0.00600 +[ 1 5 ]-0.00425 [ 1 21 ]-0.00290 [ 1 29 ]-0.00145 +[ 2 49 ] 0.00080 [ 3 74 ] 0.00080 [ 3 71 ] 0.00079 +[ 2 46 ] 0.00079 [ 2 43 ] 0.00033 [ 3 68 ] 0.00033 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 88 symmetry allowed elements): 0.0257190110. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 96 14]-0.00971 [ 3 1 162 112] 0.00880 [ 2 1 142 112] 0.00880 +[ 3 1 159 112]-0.00826 [ 2 1 139 112]-0.00826 [ 3 2 74 49]-0.00804 +[ 3 2 71 46]-0.00780 [ 3 2 96 8] 0.00776 [ 3 2 93 14] 0.00776 +[ 3 2 74 46]-0.00744 [ 3 2 71 49]-0.00744 [ 3 2 93 8]-0.00713 +[ 3 2 99 14] 0.00632 [ 3 2 96 19] 0.00632 [ 3 2 99 19]-0.00588 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6451 symmetry allowed elements): 0.0473673591. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 12 ] 0.01837 [ 1 6 ]-0.01680 [ 1 17 ]-0.01015 +[ 1 2 ]-0.00963 [ 1 3 ] 0.00932 [ 1 5 ] 0.00831 +[ 1 8 ]-0.00676 [ 1 27 ] 0.00239 [ 1 19 ] 0.00148 +[ 1 14 ] 0.00034 [ 1 29 ] 0.00032 [ 1 9 ] 0.00020 +[ 1 24 ] 0.00018 [ 1 37 ]-0.00015 [ 1 39 ]-0.00003 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0320176749. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 112 112]-0.12096 [ 3 1 162 112] 0.02263 [ 2 1 142 112] 0.02263 +[ 2 1 96 66] 0.02185 [ 3 1 96 40] 0.02185 [ 2 1 14 40] 0.02185 +[ 3 1 14 66]-0.02185 [ 2 1 139 112]-0.02084 [ 3 1 159 112]-0.02084 +[ 3 1 8 66] 0.02053 [ 2 1 8 40]-0.02053 [ 2 1 93 66]-0.02053 +[ 3 1 93 40]-0.02053 [ 1 1 112 113]-0.01604 [ 1 1 112 117]-0.01484 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 13617 symmetry allowed elements): 0.1716431663. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.092882177844 -73.193109191458 DIIS + 1 -0.104965828636 -73.205192842250 DIIS + 2 -0.108891950812 -73.209118964426 DIIS + 3 -0.111469949069 -73.211696962683 DIIS + 4 -0.111780767114 -73.212007780729 DIIS + 5 -0.111800843511 -73.212027857125 DIIS + 6 -0.111797466612 -73.212024480226 DIIS + 7 -0.111797969957 -73.212024983571 DIIS + 8 -0.111797949380 -73.212024962994 DIIS + 9 -0.111797926214 -73.212024939828 DIIS + 10 -0.111797919140 -73.212024932755 DIIS + 11 -0.111797917861 -73.212024931476 DIIS + 12 -0.111797917732 -73.212024931346 DIIS + 13 -0.111797917721 -73.212024931335 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000025601030496 + @TRPS2-I, E4ST B 0.000005412084220 + E(CCSD) = -73.212024931335 + E(CCSD(T)) = -73.213722808599 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.21/ 6.78 seconds. +--executable xvcc finished with status 0 in 6.82 seconds (walltime). + The final electronic energy is -73.213722808599059 a.u. + This computation required 777.68 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 09:48:59 EDT 2024 + diff --git a/O++/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt b/O++/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..d6184ae --- /dev/null +++ b/O++/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt @@ -0,0 +1,999 @@ +Starting run at: Tue Mar 26 08:41:43 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1252 + Tue Mar 26 08:41:44 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 23 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 1.87 seconds. +--executable xjoda finished with status 0 in 1.97 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 10 4 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 3 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 379 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 1506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1760 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4806. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.20 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.76 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.85 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 23 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 8 + 2 3 + 3 3 + 4 2 + 5 3 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 62860 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.002 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -72.199137293728668 0.4806927762D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -73.048941588989976 0.2952777698D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.077066427496746 0.2438270455D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.077694256458656 0.8447060086D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.077702291601000 0.2621425038D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.077702395990073 0.3266440292D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.077702397491493 0.4980869172D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.077702397494917 0.2494729299D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.077702397495088 0.3375602431D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.077702397494889 0.2534568111D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.077702397494946 0.4359468342D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.077702397495031 0.1394018234D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3346440688 -607.7565628577 Ag Ag (1) + 2 2 -2.6643513471 -72.5006860188 Ag Ag (1) + 3 9 -2.0414764143 -55.5513974110 u B2u (2) + 4 12 -2.0414764143 -55.5513974110 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 17 -1.2236462448 -33.2971071137 Au B1u (5) + 6 3 -0.4311533172 -11.7322782198 Ag Ag (1) + 7 13 -0.3341142313 -9.0917104486 u B3u (3) + 8 10 -0.3341142313 -9.0917104486 u B2u (2) + 9 18 -0.3234484470 -8.8014797021 Au B1u (5) + 10 15 0.0820204837 2.2318908283 g B1g (4) + 11 4 0.0820204837 2.2318908283 g Ag (1) + 12 20 0.0841009192 2.2885023575 g B3g (6) + 13 22 0.0841009192 2.2885023575 g B2g (7) + 14 5 0.0847222072 2.3054084636 Ag Ag (1) + 15 14 0.2822760535 7.6811219161 u B3u (3) + 16 11 0.2822760535 7.6811219161 u B2u (2) + 17 19 0.3423736928 9.3164618217 Au B1u (5) + 18 6 0.6938292766 18.8800544596 Ag Ag (1) + 19 7 2.2093778870 60.1202287584 g Ag (1) + 20 16 2.2093778870 60.1202287584 g B1g (4) + 21 23 2.2338644628 60.7865423601 g B2g (7) + 22 21 2.2338644628 60.7865423601 g B3g (6) + 23 8 2.2423749689 61.0181250044 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2337575236 -605.0113003968 Ag Ag (1) + 2 2 -2.2982209395 -62.5377711223 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 17 -1.1294162687 -30.7329791066 Au B1u (5) + 4 12 -1.0370405994 -28.2193093510 u B3u (3) + 5 9 -1.0370405994 -28.2193093510 u B2u (2) + 6 3 -0.4163618171 -11.3297810387 Ag Ag (1) + 7 18 -0.3176834434 -8.6446059786 Au B1u (5) + 8 13 -0.3055264057 -8.3137961636 u B3u (3) + 9 10 -0.3055264057 -8.3137961636 u B2u (2) + 10 4 0.1104430689 3.0053086904 Ag Ag (1) + 11 20 0.1189589435 3.2370374192 g B3g (6) + 12 22 0.1189589435 3.2370374192 g B2g (7) + 13 15 0.1433820215 3.9016231593 g B1g (4) + 14 5 0.1433820215 3.9016231593 g Ag (1) + 15 19 0.3710374604 10.0964425914 Au B1u (5) + 16 11 0.4213719039 11.4661124308 u B2u (2) + 17 14 0.4213719039 11.4661124308 u B3u (3) + 18 6 0.7655025470 20.8303832998 Ag Ag (1) + 19 7 2.3328455207 63.4799538761 Ag Ag (1) + 20 23 2.3539956430 64.0554779649 g B2g (7) + 21 21 2.3539956430 64.0554779649 g B3g (6) + 22 8 2.4180096915 65.7973887815 g Ag (1) + 23 16 2.4180096915 65.7973887815 g B1g (4) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.22 seconds. +--executable xvscf finished with status 0 in 0.30 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 22 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 22 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 379 AO integrals were read. + 487 MO integrals (Spin case AAAA) were written to HF2AA. + 487 MO integrals (Spin case BBBB) were written to HF2BB. + 919 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1161 AO integrals were read. + 1053 MO integrals (Spin case AAAA) were written to HF2AA. + 1053 MO integrals (Spin case BBBB) were written to HF2BB. + 2106 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 1506 AO integrals were read. + 1362 MO integrals (Spin case AAAA) were written to HF2AA. + 1362 MO integrals (Spin case BBBB) were written to HF2BB. + 2526 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1760 AO integrals were read. + 1626 MO integrals (Spin case AAAA) were written to HF2AA. + 1626 MO integrals (Spin case BBBB) were written to HF2BB. + 3252 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.6643513 1 12 -0.3341142 3 + 2 -2.0414764 2 13 0.2822761 3 + 3 -2.0414764 3 14 0.0820205 4 + 4 -0.4311533 1 15 2.2093779 4 + 5 0.0820205 1 16 -1.2236462 5 + 6 0.0847222 1 17 -0.3234484 5 + 7 0.6938293 1 18 0.3423737 5 + 8 2.2093779 1 19 0.0841009 6 + 9 2.2423750 1 20 2.2338645 6 + 10 -0.3341142 2 21 0.0841009 7 + 11 0.2822761 2 22 2.2338645 7 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.2982209 1 12 -0.3055264 3 + 2 -0.4163618 1 13 0.4213719 3 + 3 0.1104431 1 14 0.1433820 4 + 4 0.1433820 1 15 2.4180097 4 + 5 0.7655025 1 16 -1.1294163 5 + 6 2.3328455 1 17 -0.3176834 5 + 7 2.4180097 1 18 0.3710375 5 + 8 -1.0370406 2 19 0.1189589 6 + 9 -0.3055264 2 20 2.3539956 6 + 10 0.4213719 2 21 0.1189589 7 + 11 -1.0370406 3 22 2.3539956 7 +------------------------------------------------------------------------ + -2.66435134712008 -2.04147641427861 -2.04147641427861 + -0.431153317248039 8.202048368936099E-002 8.472220723562091E-002 + 0.693829276596015 2.20937788699259 2.24237496886805 + -0.334114231347610 0.282276053489448 -0.334114231347611 + 0.282276053489448 8.202048368935698E-002 2.20937788699260 + -1.22364624481826 -0.323448447025648 0.342373692831315 + 8.410091923120552E-002 2.23386446277254 8.410091923120637E-002 + 2.23386446277253 + -2.29822093948789 -0.416361817115557 0.110443068853522 + 0.143382021486649 0.765502546990432 2.33284552067560 + 2.41800969154341 -1.03704059937672 -0.305526405671964 + 0.421371903892026 -1.03704059937672 -0.305526405671964 + 0.421371903892027 0.143382021486645 2.41800969154342 + -1.12941626872960 -0.317683443416117 0.371037460425028 + 0.118958943453180 2.35399564304883 0.118958943453182 + 2.35399564304883 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 6.26 seconds. +--executable xvtran finished with status 0 in 6.34 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2581 + PPPH 1438 + PPHH 254 + PHPH 190 + PHHH 56 + HHHH 9 + + TOTAL 4528 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3717 + PPPH 708 + PPHH 48 + PHPH 48 + PHHH 6 + HHHH 1 + + TOTAL 4528 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 5968 + PPPH1H 1762 + PPPH2H 590 + PPHH 173 + PHPH1P 42 + PHPH2P 229 + PHHH1P 10 + PHHH2P 26 + HHHH 3 + + TOTAL 8803 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.077702397495 a.u. + E2(AA) = -0.008101250207 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.049264080680 a.u. + E2(SINGLE) = -0.004301269244 a.u. + E2(TOT) = -0.057365330887 a.u. + Total MP2 energy = -73.139368997626 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 13 11]-0.01336 [ 3 2 15 8]-0.01319 [ 3 1 22 16]-0.01055 +[ 2 1 20 16]-0.01055 [ 2 1 19 16]-0.00908 [ 3 1 21 16]-0.00908 +[ 3 2 14 5]-0.00893 [ 3 2 14 8]-0.00886 [ 3 2 15 5]-0.00886 +[ 2 1 11 7]-0.00862 [ 3 1 13 7]-0.00862 [ 3 2 13 10]-0.00685 +[ 3 2 12 11]-0.00685 [ 3 2 22 20]-0.00662 [ 2 1 11 4]-0.00516 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 64 symmetry allowed elements): 0.0381948427. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.06516 [ 3 1 22 16]-0.02081 [ 2 1 20 16]-0.02081 +[ 3 1 8 11] 0.02025 [ 2 1 15 11]-0.02025 [ 3 1 15 8]-0.02025 +[ 2 1 8 8]-0.02025 [ 2 1 19 16]-0.01729 [ 3 1 21 16]-0.01729 +[ 3 1 5 11] 0.01712 [ 2 1 14 11]-0.01712 [ 3 1 14 8]-0.01712 +[ 2 1 5 8]-0.01712 [ 2 1 11 5]-0.01443 [ 3 1 13 5]-0.01443 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 173 symmetry allowed elements): 0.1095019294. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 23.68 seconds. +--executable xintprc finished with status 0 in 23.75 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.061718524086 a.u. + transposing abij + The total correlation energy is -0.077097648530 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.30111789E-01. + Largest element of DIIS residual : -0.30111789E-01. + transposing abij + The total correlation energy is -0.081939687455 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.15097220E-01. + Largest element of DIIS residual : -0.53615092E-02. + transposing abij + The total correlation energy is -0.085038617007 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.29281797E-02. + Largest element of DIIS residual : -0.35541163E-03. + transposing abij + The total correlation energy is -0.085468656588 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.26285636E-03. + Largest element of DIIS residual : 0.43545415E-04. + transposing abij + The total correlation energy is -0.085512294317 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.19128749E-04. + Largest element of DIIS residual : 0.72837361E-05. + transposing abij + The total correlation energy is -0.085505975837 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.14280250E-04. + Largest element of DIIS residual : 0.22327544E-05. + transposing abij + The total correlation energy is -0.085509822926 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.14517962E-05. + Largest element of DIIS residual : -0.13660305E-05. + transposing abij + The total correlation energy is -0.085510299489 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74279159E-06. + Largest element of DIIS residual : 0.33464653E-06. + transposing abij + The total correlation energy is -0.085510373854 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18925128E-06. + Largest element of DIIS residual : -0.58283395E-07. + transposing abij + The total correlation energy is -0.085510430162 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.95531101E-07. + Largest element of DIIS residual : -0.37633521E-07. + transposing abij + The total correlation energy is -0.085510458718 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.21558475E-07. + Largest element of DIIS residual : -0.10424360E-07. + transposing abij + The total correlation energy is -0.085510457561 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.47479891E-07. + Largest element of DIIS residual : -0.44614660E-08. + transposing abij + The total correlation energy is -0.085510466115 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.35092927E-08. + Largest element of DIIS residual : 0.32089706E-08. + transposing abij + The total correlation energy is -0.085510466702 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.63782518E-08. + Largest element of DIIS residual : 0.21556676E-08. + transposing abij + The total correlation energy is -0.085510468393 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.71447315E-08. + Largest element of DIIS residual : 0.83080747E-09. + transposing abij + The total correlation energy is -0.085510467401 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.68164694E-08. + Largest element of DIIS residual : 0.50132439E-09. + transposing abij + The total correlation energy is -0.085510467765 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.25178494E-08. + Largest element of DIIS residual : 0.14693222E-09. + transposing abij + The total correlation energy is -0.085510467884 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.12455142E-08. + Largest element of DIIS residual : -0.17129463E-10. + transposing abij + The total correlation energy is -0.085510467963 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.28400208E-09. + Largest element of DIIS residual : 0.24630992E-11. + transposing abij + The total correlation energy is -0.085510467988 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.10156592E-09. + Largest element of DIIS residual : 0.37867471E-11. + transposing abij + The total correlation energy is -0.085510467990 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.25407801E-09. + Largest element of DIIS residual : -0.16045693E-11. + transposing abij + The total correlation energy is -0.085510467996 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.19132572E-09. + Largest element of DIIS residual : -0.17040382E-11. + transposing abij + The total correlation energy is -0.085510467997 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.20428293E-09. + Largest element of DIIS residual : -0.17369750E-11. + transposing abij + The total correlation energy is -0.085510467995 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.27487046E-09. + Largest element of DIIS residual : -0.13359222E-11. + transposing abij + The total correlation energy is -0.085510467994 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : 0.32199225E-09. + Largest element of DIIS residual : -0.81121226E-12. + transposing abij + The total correlation energy is -0.085510467999 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : 0.18711183E-09. + Largest element of DIIS residual : -0.97926800E-12. + transposing abij + The total correlation energy is -0.085510468003 a.u. + Convergence information after 27 iterations: + Largest element of residual vector : 0.10638854E-09. + Largest element of DIIS residual : -0.80291120E-13. + transposing abij + The total correlation energy is -0.085510468007 a.u. + Convergence information after 28 iterations: + Largest element of residual vector : -0.42059672E-11. + Largest element of DIIS residual : -0.28131098E-13. + Amplitude equations converged in 28iterations. + The total correlation energy is -0.085510468007 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.01552 [ 1 4 ] 0.01279 [ 1 9 ] 0.01095 +[ 1 6 ] 0.00917 [ 3 13 ]-0.00178 [ 2 11 ]-0.00178 +[ 3 12 ]-0.00131 [ 2 10 ]-0.00131 [ 1 5 ]-0.00000 +[ 1 8 ] 0.00000 [ 1 3 ] 0.00000 [ 1 3 ] 0.00000 +[ 1 3 ] 0.00000 [ 1 3 ] 0.00000 [ 1 3 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 10 symmetry allowed elements): 0.0248654320. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 13 11]-0.01588 [ 3 2 15 8]-0.01371 [ 3 1 13 7]-0.01015 +[ 2 1 11 7]-0.01015 [ 3 1 22 16]-0.01006 [ 2 1 20 16]-0.01006 +[ 3 1 21 16]-0.00962 [ 2 1 19 16]-0.00962 [ 3 2 14 8]-0.00929 +[ 3 2 15 5]-0.00929 [ 3 2 14 5]-0.00927 [ 3 2 13 10]-0.00834 +[ 3 2 12 11]-0.00834 [ 3 2 22 20]-0.00695 [ 2 1 11 4]-0.00613 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 64 symmetry allowed elements): 0.0417500949. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ]-0.02164 [ 1 3 ]-0.02045 [ 1 5 ]-0.01229 +[ 1 2 ]-0.01201 [ 1 4 ]-0.00000 [ 1 7 ]-0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 6 symmetry allowed elements): 0.0343771309. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.12652 [ 3 1 22 16]-0.02646 [ 2 1 20 16]-0.02646 +[ 3 1 8 11] 0.02547 [ 2 1 15 11]-0.02547 [ 2 1 8 8]-0.02547 +[ 3 1 15 8]-0.02547 [ 3 1 21 16]-0.02491 [ 2 1 19 16]-0.02491 +[ 3 1 5 11] 0.02441 [ 3 1 14 8]-0.02441 [ 2 1 14 11]-0.02441 +[ 2 1 5 8]-0.02441 [ 1 1 16 18]-0.02036 [ 1 1 18 16]-0.01890 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 173 symmetry allowed elements): 0.1748447125. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.061718524086 -73.139420921581 DIIS + 1 -0.077097648530 -73.154800046025 DIIS + 2 -0.081939687455 -73.159642084950 DIIS + 3 -0.085038617007 -73.162741014502 DIIS + 4 -0.085468656588 -73.163171054084 DIIS + 5 -0.085512294317 -73.163214691812 DIIS + 6 -0.085505975837 -73.163208373332 DIIS + 7 -0.085509822926 -73.163212220421 DIIS + 8 -0.085510299489 -73.163212696984 DIIS + 9 -0.085510373854 -73.163212771349 DIIS + 10 -0.085510430162 -73.163212827657 DIIS + 11 -0.085510458718 -73.163212856213 DIIS + 12 -0.085510457561 -73.163212855056 DIIS + 13 -0.085510466115 -73.163212863610 DIIS + 14 -0.085510466702 -73.163212864197 DIIS + 15 -0.085510468393 -73.163212865888 DIIS + 16 -0.085510467401 -73.163212864897 DIIS + 17 -0.085510467765 -73.163212865260 DIIS + 18 -0.085510467884 -73.163212865379 DIIS + 19 -0.085510467963 -73.163212865458 DIIS + 20 -0.085510467988 -73.163212865483 DIIS + 21 -0.085510467990 -73.163212865485 DIIS + 22 -0.085510467996 -73.163212865491 DIIS + 23 -0.085510467997 -73.163212865492 DIIS + 24 -0.085510467995 -73.163212865490 DIIS + 25 -0.085510467994 -73.163212865489 DIIS + 26 -0.085510467999 -73.163212865494 DIIS + 27 -0.085510468003 -73.163212865498 DIIS + 28 -0.085510468007 -73.163212865502 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -73.07770239749503 a.u. + The correlation energy is -0.08551046800689 a.u. + The total energy is -73.16321286550192 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.35/ 0.36 seconds. +--executable xvcc finished with status 0 in 0.66 seconds (walltime). + The final electronic energy is -73.163212865501919 a.u. + This computation required 34.04 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 08:42:18 EDT 2024 + diff --git a/O++/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt b/O++/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..df3ee2a --- /dev/null +++ b/O++/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt @@ -0,0 +1,897 @@ +Starting run at: Tue Mar 26 08:41:42 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1234 + Tue Mar 26 08:41:44 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 23 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 2.21 seconds. +--executable xjoda finished with status 0 in 2.30 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 10 4 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 3 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 379 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 1506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1760 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4806. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.44 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.88 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.97 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 23 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 8 + 2 3 + 3 3 + 4 2 + 5 3 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 62860 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -72.199137293728668 0.4806927762D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -73.048941588989976 0.2952777698D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.077066427496746 0.2438270455D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.077694256458656 0.8447060086D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.077702291601000 0.2621425038D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.077702395990073 0.3266440292D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.077702397491493 0.4980869172D-04 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.077702397494917 0.2494729299D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.077702397495088 0.3375602431D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.077702397494889 0.2534568111D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.077702397494946 0.4359468342D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.077702397495031 0.1394018234D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3346440688 -607.7565628577 Ag Ag (1) + 2 2 -2.6643513471 -72.5006860188 Ag Ag (1) + 3 9 -2.0414764143 -55.5513974110 u B2u (2) + 4 12 -2.0414764143 -55.5513974110 u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 17 -1.2236462448 -33.2971071137 Au B1u (5) + 6 3 -0.4311533172 -11.7322782198 Ag Ag (1) + 7 13 -0.3341142313 -9.0917104486 u B3u (3) + 8 10 -0.3341142313 -9.0917104486 u B2u (2) + 9 18 -0.3234484470 -8.8014797021 Au B1u (5) + 10 15 0.0820204837 2.2318908283 g B1g (4) + 11 4 0.0820204837 2.2318908283 g Ag (1) + 12 20 0.0841009192 2.2885023575 g B3g (6) + 13 22 0.0841009192 2.2885023575 g B2g (7) + 14 5 0.0847222072 2.3054084636 Ag Ag (1) + 15 14 0.2822760535 7.6811219161 u B3u (3) + 16 11 0.2822760535 7.6811219161 u B2u (2) + 17 19 0.3423736928 9.3164618217 Au B1u (5) + 18 6 0.6938292766 18.8800544596 Ag Ag (1) + 19 7 2.2093778870 60.1202287584 g Ag (1) + 20 16 2.2093778870 60.1202287584 g B1g (4) + 21 23 2.2338644628 60.7865423601 g B2g (7) + 22 21 2.2338644628 60.7865423601 g B3g (6) + 23 8 2.2423749689 61.0181250044 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2337575236 -605.0113003968 Ag Ag (1) + 2 2 -2.2982209395 -62.5377711223 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 17 -1.1294162687 -30.7329791066 Au B1u (5) + 4 12 -1.0370405994 -28.2193093510 u B3u (3) + 5 9 -1.0370405994 -28.2193093510 u B2u (2) + 6 3 -0.4163618171 -11.3297810387 Ag Ag (1) + 7 18 -0.3176834434 -8.6446059786 Au B1u (5) + 8 13 -0.3055264057 -8.3137961636 u B3u (3) + 9 10 -0.3055264057 -8.3137961636 u B2u (2) + 10 4 0.1104430689 3.0053086904 Ag Ag (1) + 11 20 0.1189589435 3.2370374192 g B3g (6) + 12 22 0.1189589435 3.2370374192 g B2g (7) + 13 15 0.1433820215 3.9016231593 g B1g (4) + 14 5 0.1433820215 3.9016231593 g Ag (1) + 15 19 0.3710374604 10.0964425914 Au B1u (5) + 16 11 0.4213719039 11.4661124308 u B2u (2) + 17 14 0.4213719039 11.4661124308 u B3u (3) + 18 6 0.7655025470 20.8303832998 Ag Ag (1) + 19 7 2.3328455207 63.4799538761 Ag Ag (1) + 20 23 2.3539956430 64.0554779649 g B2g (7) + 21 21 2.3539956430 64.0554779649 g B3g (6) + 22 8 2.4180096915 65.7973887815 g Ag (1) + 23 16 2.4180096915 65.7973887815 g B1g (4) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 1.14 seconds. +--executable xvscf finished with status 0 in 1.21 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 22 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 22 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 379 AO integrals were read. + 487 MO integrals (Spin case AAAA) were written to HF2AA. + 487 MO integrals (Spin case BBBB) were written to HF2BB. + 919 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1161 AO integrals were read. + 1053 MO integrals (Spin case AAAA) were written to HF2AA. + 1053 MO integrals (Spin case BBBB) were written to HF2BB. + 2106 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 1506 AO integrals were read. + 1362 MO integrals (Spin case AAAA) were written to HF2AA. + 1362 MO integrals (Spin case BBBB) were written to HF2BB. + 2526 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1760 AO integrals were read. + 1626 MO integrals (Spin case AAAA) were written to HF2AA. + 1626 MO integrals (Spin case BBBB) were written to HF2BB. + 3252 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.6643513 1 12 -0.3341142 3 + 2 -2.0414764 2 13 0.2822761 3 + 3 -2.0414764 3 14 0.0820205 4 + 4 -0.4311533 1 15 2.2093779 4 + 5 0.0820205 1 16 -1.2236462 5 + 6 0.0847222 1 17 -0.3234484 5 + 7 0.6938293 1 18 0.3423737 5 + 8 2.2093779 1 19 0.0841009 6 + 9 2.2423750 1 20 2.2338645 6 + 10 -0.3341142 2 21 0.0841009 7 + 11 0.2822761 2 22 2.2338645 7 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.2982209 1 12 -0.3055264 3 + 2 -0.4163618 1 13 0.4213719 3 + 3 0.1104431 1 14 0.1433820 4 + 4 0.1433820 1 15 2.4180097 4 + 5 0.7655025 1 16 -1.1294163 5 + 6 2.3328455 1 17 -0.3176834 5 + 7 2.4180097 1 18 0.3710375 5 + 8 -1.0370406 2 19 0.1189589 6 + 9 -0.3055264 2 20 2.3539956 6 + 10 0.4213719 2 21 0.1189589 7 + 11 -1.0370406 3 22 2.3539956 7 +------------------------------------------------------------------------ + -2.66435134712008 -2.04147641427861 -2.04147641427861 + -0.431153317248039 8.202048368936099E-002 8.472220723562091E-002 + 0.693829276596015 2.20937788699259 2.24237496886805 + -0.334114231347610 0.282276053489448 -0.334114231347611 + 0.282276053489448 8.202048368935698E-002 2.20937788699260 + -1.22364624481826 -0.323448447025648 0.342373692831315 + 8.410091923120552E-002 2.23386446277254 8.410091923120637E-002 + 2.23386446277253 + -2.29822093948789 -0.416361817115557 0.110443068853522 + 0.143382021486649 0.765502546990432 2.33284552067560 + 2.41800969154341 -1.03704059937672 -0.305526405671964 + 0.421371903892026 -1.03704059937672 -0.305526405671964 + 0.421371903892027 0.143382021486645 2.41800969154342 + -1.12941626872960 -0.317683443416117 0.371037460425028 + 0.118958943453180 2.35399564304883 0.118958943453182 + 2.35399564304883 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 13.38 seconds. +--executable xvtran finished with status 0 in 13.46 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2581 + PPPH 1438 + PPHH 254 + PHPH 190 + PHHH 56 + HHHH 9 + + TOTAL 4528 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3717 + PPPH 708 + PPHH 48 + PHPH 48 + PHHH 6 + HHHH 1 + + TOTAL 4528 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 5968 + PPPH1H 1762 + PPPH2H 590 + PPHH 173 + PHPH1P 42 + PHPH2P 229 + PHHH1P 10 + PHHH2P 26 + HHHH 3 + + TOTAL 8803 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.077702397495 a.u. + E2(AA) = -0.008101250207 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.049264080680 a.u. + E2(SINGLE) = -0.004301269244 a.u. + E2(TOT) = -0.057365330887 a.u. + Total MP2 energy = -73.139368997626 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 13 11]-0.01336 [ 3 2 15 8]-0.01319 [ 3 1 22 16]-0.01055 +[ 2 1 20 16]-0.01055 [ 2 1 19 16]-0.00908 [ 3 1 21 16]-0.00908 +[ 3 2 14 5]-0.00893 [ 3 2 14 8]-0.00886 [ 3 2 15 5]-0.00886 +[ 2 1 11 7]-0.00862 [ 3 1 13 7]-0.00862 [ 3 2 13 10]-0.00685 +[ 3 2 12 11]-0.00685 [ 3 2 22 20]-0.00662 [ 2 1 11 4]-0.00516 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 64 symmetry allowed elements): 0.0381948427. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.06516 [ 3 1 22 16]-0.02081 [ 2 1 20 16]-0.02081 +[ 3 1 8 11] 0.02025 [ 2 1 15 11]-0.02025 [ 3 1 15 8]-0.02025 +[ 2 1 8 8]-0.02025 [ 2 1 19 16]-0.01729 [ 3 1 21 16]-0.01729 +[ 3 1 5 11] 0.01712 [ 2 1 14 11]-0.01712 [ 3 1 14 8]-0.01712 +[ 2 1 5 8]-0.01712 [ 2 1 11 5]-0.01443 [ 3 1 13 5]-0.01443 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 173 symmetry allowed elements): 0.1095019294. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.32/ 20.97 seconds. +--executable xintprc finished with status 0 in 21.03 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.061718524086 a.u. + The total correlation energy is -0.076759788829 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.29496403E-01. + Largest element of DIIS residual : -0.29496403E-01. + The total correlation energy is -0.081365475636 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14509794E-01. + Largest element of DIIS residual : -0.51045782E-02. + The total correlation energy is -0.084228951608 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28161842E-02. + Largest element of DIIS residual : -0.36005644E-03. + The total correlation energy is -0.084619636308 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.20679172E-03. + Largest element of DIIS residual : -0.47028483E-04. + The total correlation energy is -0.084639147395 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14528969E-04. + Largest element of DIIS residual : 0.77447847E-05. + The total correlation energy is -0.084634285849 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.59624556E-05. + Largest element of DIIS residual : 0.21917127E-05. + The total correlation energy is -0.084635595636 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.10222823E-05. + Largest element of DIIS residual : 0.64066032E-06. + The total correlation energy is -0.084635587320 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.29013268E-06. + Largest element of DIIS residual : 0.56223450E-07. + The total correlation energy is -0.084635551929 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.18274671E-07. + Largest element of DIIS residual : 0.92133766E-08. + The total correlation energy is -0.084635555650 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.25665016E-08. + Largest element of DIIS residual : -0.12614850E-08. + The total correlation energy is -0.084635555678 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.41983633E-09. + Largest element of DIIS residual : -0.32669016E-09. + The total correlation energy is -0.084635555667 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.11372287E-09. + Largest element of DIIS residual : -0.63599516E-10. + The total correlation energy is -0.084635555688 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.31072533E-10. + Largest element of DIIS residual : 0.14005053E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.084635555693 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.01535 [ 1 4 ] 0.01260 [ 1 9 ] 0.01086 +[ 1 6 ] 0.00900 [ 3 13 ]-0.00172 [ 2 11 ]-0.00172 +[ 3 12 ]-0.00125 [ 2 10 ]-0.00125 [ 1 5 ]-0.00000 +[ 1 8 ] 0.00000 [ 1 3 ] 0.00000 [ 1 3 ] 0.00000 +[ 1 3 ] 0.00000 [ 1 3 ] 0.00000 [ 1 3 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 10 symmetry allowed elements): 0.0245421017. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 13 11]-0.01567 [ 3 2 15 8]-0.01367 [ 2 1 11 7]-0.01002 +[ 3 1 13 7]-0.01002 [ 3 1 22 16]-0.00995 [ 2 1 20 16]-0.00995 +[ 3 1 21 16]-0.00949 [ 2 1 19 16]-0.00949 [ 3 2 14 8]-0.00925 +[ 3 2 15 5]-0.00925 [ 3 2 14 5]-0.00911 [ 3 2 13 10]-0.00818 +[ 3 2 12 11]-0.00818 [ 3 2 22 20]-0.00693 [ 2 1 11 4]-0.00600 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 64 symmetry allowed elements): 0.0412536777. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ]-0.02162 [ 1 3 ]-0.02046 [ 1 5 ]-0.01237 +[ 1 2 ]-0.01206 [ 1 4 ]-0.00000 [ 1 7 ]-0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 6 symmetry allowed elements): 0.0344163642. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 16 16]-0.12420 [ 3 1 22 16]-0.02629 [ 2 1 20 16]-0.02629 +[ 3 1 8 11] 0.02536 [ 2 1 15 11]-0.02536 [ 2 1 8 8]-0.02536 +[ 3 1 15 8]-0.02536 [ 3 1 21 16]-0.02454 [ 2 1 19 16]-0.02454 +[ 3 1 5 11] 0.02412 [ 2 1 14 11]-0.02412 [ 3 1 14 8]-0.02412 +[ 2 1 5 8]-0.02412 [ 1 1 16 18]-0.02006 [ 1 1 18 16]-0.01872 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 173 symmetry allowed elements): 0.1724716887. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.061718524086 -73.139420921581 DIIS + 1 -0.076759788829 -73.154462186324 DIIS + 2 -0.081365475636 -73.159067873131 DIIS + 3 -0.084228951608 -73.161931349104 DIIS + 4 -0.084619636308 -73.162322033803 DIIS + 5 -0.084639147395 -73.162341544890 DIIS + 6 -0.084634285849 -73.162336683344 DIIS + 7 -0.084635595636 -73.162337993131 DIIS + 8 -0.084635587320 -73.162337984815 DIIS + 9 -0.084635551929 -73.162337949425 DIIS + 10 -0.084635555650 -73.162337953145 DIIS + 11 -0.084635555678 -73.162337953173 DIIS + 12 -0.084635555667 -73.162337953163 DIIS + 13 -0.084635555693 -73.162337953188 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000022937398920 + @TRPS2-I, E4ST B 0.000006521471158 + E(CCSD) = -73.162337953188 + E(CCSD(T)) = -73.163045875618 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.05 seconds. +--executable xvcc finished with status 0 in 0.12 seconds (walltime). + The final electronic energy is -73.163045875618366 a.u. + This computation required 39.24 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 08:42:22 EDT 2024 + diff --git a/O++/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt b/O++/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..b56bb10 --- /dev/null +++ b/O++/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt @@ -0,0 +1,1216 @@ +Starting run at: Tue Mar 26 09:11:57 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1047 + Tue Mar 26 09:11:58 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 80 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 0.64 seconds. +--executable xjoda finished with status 0 in 0.75 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 6 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 6.959000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 7 5 + 63.4200000000000 6.044000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 19479 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 132339 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 82795 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 286616 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 521229. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.91/ 0.91 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.95/ 0.97 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 80 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 20 + 2 11 + 3 11 + 4 8 + 5 11 + 6 8 + 7 8 + 8 3 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 390598 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -70.103014786928000 0.8865464816D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.852525462941969 0.7919203663D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.095699525724413 0.6544851723D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.098840387976765 0.6082750715D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.098927888285942 0.1490407720D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.098929523295752 0.1211857932D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.098929574438969 0.1910029140D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.098929574515694 0.5258986057D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.098929574515893 0.4392250596D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.098929574515864 0.2093713791D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.098929574516021 0.3478635713D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.098929574516063 0.3140222526D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -73.098929574515992 0.2200795102D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3135847477 -607.1835095969 Ag Ag (1) + 2 2 -2.6632061498 -72.4695236163 Ag Ag (1) + 3 32 -2.0436533829 -55.6106357394 u B3u (3) + 4 21 -2.0436533829 -55.6106357394 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 51 -1.2239270144 -33.3047472431 Au B1u (5) + 6 3 -0.4335137732 -11.7965094918 Ag Ag (1) + 7 33 -0.3361322388 -9.1466232239 u B3u (3) + 8 22 -0.3361322388 -9.1466232239 u B2u (2) + 9 52 -0.3261857243 -8.8759648033 Au B1u (5) + 10 4 -0.1573648312 -4.2821147545 Ag Ag (1) + 11 62 -0.1565876768 -4.2609673104 g B3g (6) + 12 70 -0.1565876768 -4.2609673104 g B2g (7) + 13 43 -0.1539706678 -4.1897548733 g B1g (4) + 14 5 -0.1539706678 -4.1897548733 g Ag (1) + 15 34 -0.0179668557 -0.4889029986 u B3u (3) + 16 23 -0.0179668557 -0.4889029986 u B2u (2) + 17 53 0.0036629950 0.0996751618 Au B1u (5) + 18 6 0.0965290452 2.6266888573 Ag Ag (1) + 19 54 0.5715034206 15.5513986935 Au B1u (5) + 20 24 0.5730808706 15.5943232892 u B2u (2) + 21 35 0.5730808706 15.5943232892 u B3u (3) + 22 78 0.5778576365 15.7243056969 u Au (8) + 23 55 0.5778576365 15.7243056969 u B1u (5) + 24 44 0.5809430685 15.8082645715 g B1g (4) + 25 7 0.5809430685 15.8082645715 g Ag (1) + 26 36 0.5859379923 15.9441833576 u B3u (3) + 27 25 0.5859379923 15.9441833576 u B2u (2) + 28 63 0.5896838783 16.0461140964 g B3g (6) + 29 71 0.5896838783 16.0461140964 g B2g (7) + 30 8 0.5928920091 16.1334117755 Ag Ag (1) + 31 26 1.5520745491 42.2340956217 u B2u (2) + 32 37 1.5520745491 42.2340956217 u B3u (3) + 33 56 1.6052745862 43.6817422274 Au B1u (5) + 34 9 2.6584994278 72.3414471984 Ag Ag (1) + 35 72 2.6604077319 72.3933747932 g B2g (7) + 36 64 2.6604077319 72.3933747932 g B3g (6) + 37 10 2.6661341456 72.5491984311 g Ag (1) + 38 45 2.6661341456 72.5491984311 g B1g (4) + 39 65 2.6757067118 72.8096812009 g B3g (6) + 40 73 2.6757067118 72.8096812009 g B2g (7) + 41 11 2.6817078291 72.9729799048 Ag Ag (1) + 42 12 2.6891412860 73.1752545499 g Ag (1) + 43 46 2.6891412860 73.1752545499 g B1g (4) + 44 57 2.9185439792 79.4176191866 Au B1u (5) + 45 38 2.9215524004 79.4994824898 u B3u (3) + 46 27 2.9215524004 79.4994824898 u B2u (2) + 47 79 2.9306548539 79.7471728417 u Au (8) + 48 58 2.9306548539 79.7471728417 u B1u (5) + 49 28 2.9460108533 80.1650308290 u B2u (2) + 50 39 2.9460108533 80.1650308290 u B3u (3) + 51 47 3.0492422107 82.9740988747 g B1g (4) + 52 13 3.0492422107 82.9740988747 g Ag (1) + 53 66 3.0645286515 83.3900640765 g B3g (6) + 54 74 3.0645286515 83.3900640765 g B2g (7) + 55 14 3.0704973023 83.5524793207 Ag Ag (1) + 56 40 8.8551131570 240.9598791662 u B3u (3) + 57 29 8.8551131570 240.9598791662 u B2u (2) + 58 59 8.8763590163 241.5380083876 Au B1u (5) + 59 15 9.2490509904 251.6794725852 Ag Ag (1) + 60 67 9.2529099368 251.7844798568 g B3g (6) + 61 75 9.2529099368 251.7844798568 g B2g (7) + 62 48 9.2644979898 252.0998068083 g B1g (4) + 63 16 9.2644979898 252.0998068083 g Ag (1) + 64 76 9.2838467090 252.6263122246 g B2g (7) + 65 68 9.2838467090 252.6263122246 g B3g (6) + 66 49 9.3110020088 253.3652454988 g B1g (4) + 67 17 9.3110020088 253.3652454988 g Ag (1) + 68 60 10.3611406756 281.9409713861 Au B1u (5) + 69 41 10.3662340674 282.0795696211 u B3u (3) + 70 30 10.3662340674 282.0795696211 u B2u (2) + 71 80 10.3815865614 282.4973322214 u Au (8) + 72 61 10.3815865614 282.4973322214 u B1u (5) + 73 42 10.4074041391 283.1998642283 u B3u (3) + 74 31 10.4074041391 283.1998642283 u B2u (2) + 75 18 11.1244165103 302.7107627638 Ag Ag (1) + 76 77 11.1274811477 302.7941557875 g B2g (7) + 77 69 11.1274811477 302.7941557875 g B3g (6) + 78 50 11.1370765293 303.0552593945 g B1g (4) + 79 19 11.1370765293 303.0552593945 g Ag (1) + 80 20 38.8636226495 1057.5329362273 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2107850420 -604.3861873916 Ag Ag (1) + 2 2 -2.2966050282 -62.4937999418 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 51 -1.1299069552 -30.7463313632 Au B1u (5) + 4 32 -1.0369698757 -28.2173848627 u B3u (3) + 5 21 -1.0369698757 -28.2173848627 u B2u (2) + 6 3 -0.4194425053 -11.4136108252 Ag Ag (1) + 7 52 -0.3207792390 -8.7288468589 Au B1u (5) + 8 33 -0.3093452335 -8.4177117509 u B3u (3) + 9 22 -0.3093452335 -8.4177117509 u B2u (2) + 10 4 -0.1497724390 -4.0755152604 Ag Ag (1) + 11 62 -0.1462505710 -3.9796803603 g B3g (6) + 12 70 -0.1462505710 -3.9796803603 g B2g (7) + 13 43 -0.1359020060 -3.6980815904 g B1g (4) + 14 5 -0.1359020060 -3.6980815904 g Ag (1) + 15 53 0.0152170460 0.4140768727 Au B1u (5) + 16 34 0.0385119026 1.0479621483 u B3u (3) + 17 23 0.0385119026 1.0479621483 u B2u (2) + 18 6 0.1278070628 3.4778069860 Ag Ag (1) + 19 54 0.5761247619 15.6771517834 Au B1u (5) + 20 24 0.5782253047 15.7343104585 u B2u (2) + 21 35 0.5782253047 15.7343104585 u B3u (3) + 22 55 0.5845629764 15.9067672734 u B1u (5) + 23 78 0.5845629764 15.9067672734 u Au (8) + 24 36 0.5952813466 16.1984289527 u B3u (3) + 25 25 0.5952813466 16.1984289527 u B2u (2) + 26 7 0.6310122491 17.1707162414 Ag Ag (1) + 27 63 0.6414802965 17.4555662918 g B3g (6) + 28 71 0.6414802965 17.4555662918 g B2g (7) + 29 8 0.6723871627 18.2965848787 g Ag (1) + 30 44 0.6723871627 18.2965848787 g B1g (4) + 31 56 1.6409542151 44.6526342887 Au B1u (5) + 32 37 1.7086018843 46.4934209507 u B3u (3) + 33 26 1.7086018843 46.4934209507 u B2u (2) + 34 9 2.6678083669 72.5947563099 Ag Ag (1) + 35 72 2.6702427188 72.6609983929 g B2g (7) + 36 64 2.6702427188 72.6609983929 g B3g (6) + 37 10 2.6775660150 72.8602754134 g Ag (1) + 38 45 2.6775660150 72.8602754134 g B1g (4) + 39 65 2.6898433370 73.1943583280 g B3g (6) + 40 73 2.6898433370 73.1943583280 g B2g (7) + 41 11 2.7071916673 73.6664303970 g Ag (1) + 42 46 2.7071916673 73.6664303970 g B1g (4) + 43 12 2.7755027452 75.5252693282 Ag Ag (1) + 44 57 2.9505261085 80.2878971693 Au B1u (5) + 45 38 2.9571269594 80.4675154557 u B3u (3) + 46 27 2.9571269594 80.4675154557 u B2u (2) + 47 79 2.9770918713 81.0107883271 u Au (8) + 48 58 2.9770918713 81.0107883271 u B1u (5) + 49 28 3.0110525450 81.9349052399 u B2u (2) + 50 39 3.0110525450 81.9349052399 u B3u (3) + 51 13 3.1514963755 85.7565761583 Ag Ag (1) + 52 66 3.1723851570 86.3249887992 g B3g (6) + 53 74 3.1723851570 86.3249887992 g B2g (7) + 54 47 3.2360952313 88.0586280567 g B1g (4) + 55 14 3.2360952313 88.0586280567 g Ag (1) + 56 59 8.9162844235 242.6244339501 Au B1u (5) + 57 40 9.0061483035 245.0697544441 u B3u (3) + 58 29 9.0061483035 245.0697544441 u B2u (2) + 59 15 9.2855645698 252.6730575944 Ag Ag (1) + 60 67 9.2915806430 252.8367632679 g B3g (6) + 61 75 9.2915806430 252.8367632679 g B2g (7) + 62 48 9.3096753020 253.3291439720 g B1g (4) + 63 16 9.3096753020 253.3291439721 g Ag (1) + 64 76 9.3399924111 254.1541144515 g B2g (7) + 65 68 9.3399924111 254.1541144515 g B3g (6) + 66 49 9.3827870946 255.3186169927 g B1g (4) + 67 17 9.3827870946 255.3186169927 g Ag (1) + 68 60 10.4270975320 283.7357486917 Au B1u (5) + 69 41 10.4395655035 284.0750194438 u B3u (3) + 70 30 10.4395655035 284.0750194438 u B2u (2) + 71 80 10.4772182639 285.0996031435 u Au (8) + 72 61 10.4772182639 285.0996031435 u B1u (5) + 73 42 10.5411431499 286.8390877267 u B3u (3) + 74 31 10.5411431499 286.8390877267 u B2u (2) + 75 18 11.2036694058 304.8673436885 Ag Ag (1) + 76 77 11.2304503400 305.5960899554 g B2g (7) + 77 69 11.2304503400 305.5960899554 g B3g (6) + 78 50 11.3122054421 307.8207593832 g B1g (4) + 79 19 11.3122054421 307.8207593832 g Ag (1) + 80 20 38.9223363989 1059.1306185754 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 6.04/ 1.00 seconds. +--executable xvscf finished with status 0 in 1.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 79 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 79 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 19479 AO integrals were read. + 26797 MO integrals (Spin case AAAA) were written to HF2AA. + 26797 MO integrals (Spin case BBBB) were written to HF2BB. + 53092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 82795 AO integrals were read. + 99456 MO integrals (Spin case AAAA) were written to HF2AA. + 99456 MO integrals (Spin case BBBB) were written to HF2BB. + 198912 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 132339 AO integrals were read. + 168582 MO integrals (Spin case AAAA) were written to HF2AA. + 168582 MO integrals (Spin case BBBB) were written to HF2BB. + 334506 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 286616 AO integrals were read. + 340539 MO integrals (Spin case AAAA) were written to HF2AA. + 340539 MO integrals (Spin case BBBB) were written to HF2BB. + 681078 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.6632061 1 41 10.4074041 3 + 2 -2.0436534 2 42 -0.1539707 4 + 3 -2.0436534 3 43 0.5809431 4 + 4 -0.4335138 1 44 2.6661341 4 + 5 -0.1573648 1 45 2.6891413 4 + 6 -0.1539707 1 46 3.0492422 4 + 7 0.0965290 1 47 9.2644980 4 + 8 0.5809431 1 48 9.3110020 4 + 9 0.5928920 1 49 11.1370765 4 + 10 2.6584994 1 50 -1.2239270 5 + 11 2.6661341 1 51 -0.3261857 5 + 12 2.6817078 1 52 0.0036630 5 + 13 2.6891413 1 53 0.5715034 5 + 14 3.0492422 1 54 0.5778576 5 + 15 3.0704973 1 55 1.6052746 5 + 16 9.2490510 1 56 2.9185440 5 + 17 9.2644980 1 57 2.9306549 5 + 18 9.3110020 1 58 8.8763590 5 + 19 11.1244165 1 59 10.3611407 5 + 20 11.1370765 1 60 10.3815866 5 + 21 38.8636226 1 61 -0.1565877 6 + 22 -0.3361322 2 62 0.5896839 6 + 23 -0.0179669 2 63 2.6604077 6 + 24 0.5730809 2 64 2.6757067 6 + 25 0.5859380 2 65 3.0645287 6 + 26 1.5520745 2 66 9.2529099 6 + 27 2.9215524 2 67 9.2838467 6 + 28 2.9460109 2 68 11.1274811 6 + 29 8.8551132 2 69 -0.1565877 7 + 30 10.3662341 2 70 0.5896839 7 + 31 10.4074041 2 71 2.6604077 7 + 32 -0.3361322 3 72 2.6757067 7 + 33 -0.0179669 3 73 3.0645287 7 + 34 0.5730809 3 74 9.2529099 7 + 35 0.5859380 3 75 9.2838467 7 + 36 1.5520745 3 76 11.1274811 7 + 37 2.9215524 3 77 0.5778576 8 + 38 2.9460109 3 78 2.9306549 8 + 39 8.8551132 3 79 10.3815866 8 + 40 10.3662341 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.2966050 1 41 10.5411431 3 + 2 -0.4194425 1 42 -0.1359020 4 + 3 -0.1497724 1 43 0.6723872 4 + 4 -0.1359020 1 44 2.6775660 4 + 5 0.1278071 1 45 2.7071917 4 + 6 0.6310122 1 46 3.2360952 4 + 7 0.6723872 1 47 9.3096753 4 + 8 2.6678084 1 48 9.3827871 4 + 9 2.6775660 1 49 11.3122054 4 + 10 2.7071917 1 50 -1.1299070 5 + 11 2.7755027 1 51 -0.3207792 5 + 12 3.1514964 1 52 0.0152170 5 + 13 3.2360952 1 53 0.5761248 5 + 14 9.2855646 1 54 0.5845630 5 + 15 9.3096753 1 55 1.6409542 5 + 16 9.3827871 1 56 2.9505261 5 + 17 11.2036694 1 57 2.9770919 5 + 18 11.3122054 1 58 8.9162844 5 + 19 38.9223364 1 59 10.4270975 5 + 20 -1.0369699 2 60 10.4772183 5 + 21 -0.3093452 2 61 -0.1462506 6 + 22 0.0385119 2 62 0.6414803 6 + 23 0.5782253 2 63 2.6702427 6 + 24 0.5952813 2 64 2.6898433 6 + 25 1.7086019 2 65 3.1723852 6 + 26 2.9571270 2 66 9.2915806 6 + 27 3.0110525 2 67 9.3399924 6 + 28 9.0061483 2 68 11.2304503 6 + 29 10.4395655 2 69 -0.1462506 7 + 30 10.5411431 2 70 0.6414803 7 + 31 -1.0369699 3 71 2.6702427 7 + 32 -0.3093452 3 72 2.6898433 7 + 33 0.0385119 3 73 3.1723852 7 + 34 0.5782253 3 74 9.2915806 7 + 35 0.5952813 3 75 9.3399924 7 + 36 1.7086019 3 76 11.2304503 7 + 37 2.9571270 3 77 0.5845630 8 + 38 3.0110525 3 78 2.9770919 8 + 39 9.0061483 3 79 10.4772183 8 + 40 10.4395655 3 +------------------------------------------------------------------------ + -2.66320614983120 -2.04365338292073 -2.04365338292074 + -0.433513773203110 -0.157364831166144 -0.153970667780358 + 9.652904516756740E-002 0.580943068534921 0.592892009138464 + 2.65849942779351 2.66613414557743 2.68170782911351 + 2.68914128599281 3.04924221069475 3.07049730227009 + 9.24905099037477 9.26449798977529 9.31100200876879 + 11.1244165103273 11.1370765293203 38.8636226494557 + -0.336132238831005 -1.796685568673888E-002 0.573080870603165 + 0.585937992319972 1.55207454912698 2.92155240037554 + 2.94601085327424 8.85511315702627 10.3662340673592 + 10.4074041391175 -0.336132238831006 -1.796685568673903E-002 + 0.573080870603166 0.585937992319971 1.55207454912700 + 2.92155240037553 2.94601085327425 8.85511315702623 + 10.3662340673592 10.4074041391175 -0.153970667780364 + 0.580943068534919 2.66613414557743 2.68914128599284 + 3.04924221069471 9.26449798977525 9.31100200876876 + 11.1370765293203 -1.22392701442192 -0.326185724290560 + 3.662995017108309E-003 0.571503420642281 0.577857636480991 + 1.60527458619991 2.91854397915818 2.93065485386919 + 8.87635901626256 10.3611406756358 10.3815865613579 + -0.156587676848046 0.589683878268536 2.66040773190499 + 2.67570671180430 3.06452865150859 9.25290993683127 + 9.28384670896799 11.1274811477416 -0.156587676848042 + 0.589683878268537 2.66040773190499 2.67570671180431 + 3.06452865150859 9.25290993683129 9.28384670896796 + 11.1274811477416 0.577857636480990 2.93065485386919 + 10.3815865613579 + -2.29660502823865 -0.419442505272593 -0.149772439000453 + -0.135902006009650 0.127807062762191 0.631012249137431 + 0.672387162744894 2.66780836691726 2.67756601501718 + 2.70719166733150 2.77550274523093 3.15149637553322 + 3.23609523125754 9.28556456980549 9.30967530199333 + 9.38278709463527 11.2036694058174 11.3122054420510 + 38.9223363989411 -1.03696987572785 -0.309345233469174 + 3.851190264184457E-002 0.578225304728425 0.595281346580373 + 1.70860188426662 2.95712695943528 3.01105254501429 + 9.00614830351020 10.4395655034514 10.5411431499179 + -1.03696987572785 -0.309345233469174 3.851190264184428E-002 + 0.578225304728426 0.595281346580371 1.70860188426661 + 2.95712695943527 3.01105254501430 9.00614830351012 + 10.4395655034514 10.5411431499179 -0.135902006009651 + 0.672387162744897 2.67756601501719 2.70719166733152 + 3.23609523125751 9.30967530199328 9.38278709463524 + 11.3122054420510 -1.12990695515928 -0.320779238990336 + 1.521704599131975E-002 0.576124761940333 0.584562976442893 + 1.64095421509276 2.95052610847124 2.97709187130408 + 8.91628442345494 10.4270975319736 10.4772182638661 + -0.146250571012342 0.641480296507016 2.67024271881960 + 2.68984333696285 3.17238515698691 9.29158064297193 + 9.33999241109878 11.2304503399646 -0.146250571012338 + 0.641480296507019 2.67024271881959 2.68984333696286 + 3.17238515698691 9.29158064297193 9.33999241109875 + 11.2304503399646 0.584562976442895 2.97709187130407 + 10.4772182638661 + @CHECKOUT-I, Total execution time (CPU/WALL): 5.75/ 32.45 seconds. +--executable xvtran finished with status 0 in 32.52 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 543916 + PPPH 85214 + PPHH 3553 + PHPH 2468 + PHHH 214 + HHHH 9 + + TOTAL 635374 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 602919 + PPPH 31470 + PPHH 483 + PHPH 483 + PHHH 18 + HHHH 1 + + TOTAL 635374 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 1142241 + PPPH1H 89862 + PPPH2H 29886 + PPHH 2406 + PHPH1P 461 + PHPH2P 2607 + PHHH1P 38 + PHHH2P 84 + HHHH 3 + + TOTAL 1267588 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.098929574516 a.u. + E2(AA) = -0.014601862891 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.069503563697 a.u. + E2(SINGLE) = -0.004573225884 a.u. + E2(TOT) = -0.084105426587 a.u. + Total MP2 energy = -73.187608226987 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 36 26]-0.01039 [ 3 2 43 8]-0.01031 [ 2 1 62 50]-0.01006 +[ 3 1 70 50]-0.01006 [ 3 2 46 14]-0.00953 [ 3 1 73 50] 0.00841 +[ 2 1 65 50] 0.00841 [ 3 2 46 8] 0.00827 [ 3 2 43 14] 0.00827 +[ 3 2 33 26]-0.00712 [ 3 2 36 23]-0.00712 [ 3 1 36 12]-0.00634 +[ 2 1 26 12]-0.00634 [ 3 2 33 23]-0.00584 [ 3 2 43 6]-0.00555 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1085 symmetry allowed elements): 0.0439792234. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 50 50]-0.06572 [ 2 1 62 50]-0.01935 [ 3 1 70 50]-0.01935 +[ 3 1 8 31] 0.01908 [ 2 1 43 31]-0.01908 [ 3 1 43 20]-0.01908 +[ 2 1 8 20]-0.01908 [ 3 1 73 50] 0.01662 [ 2 1 65 50] 0.01662 +[ 2 1 14 20] 0.01615 [ 2 1 46 31] 0.01615 [ 3 1 46 20] 0.01615 +[ 3 1 14 31]-0.01615 [ 2 1 26 11]-0.01099 [ 3 1 36 11]-0.01099 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2406 symmetry allowed elements): 0.1167484628. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 1.56/ 10.93 seconds. +--executable xintprc finished with status 0 in 11.01 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.088735124290 a.u. + transposing abij + The total correlation energy is -0.102935161426 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.28664181E-01. + Largest element of DIIS residual : -0.28664181E-01. + transposing abij + The total correlation energy is -0.107301221572 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14735257E-01. + Largest element of DIIS residual : -0.50161607E-02. + transposing abij + The total correlation energy is -0.110274555165 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.27418631E-02. + Largest element of DIIS residual : -0.29946223E-03. + transposing abij + The total correlation energy is -0.110684297238 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.27416084E-03. + Largest element of DIIS residual : 0.62110645E-04. + transposing abij + The total correlation energy is -0.110726086336 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.16045340E-04. + Largest element of DIIS residual : 0.98407844E-05. + transposing abij + The total correlation energy is -0.110723410441 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.10192869E-04. + Largest element of DIIS residual : 0.23148025E-05. + transposing abij + The total correlation energy is -0.110726228820 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.11475673E-05. + Largest element of DIIS residual : -0.92700419E-06. + transposing abij + The total correlation energy is -0.110726517898 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.52031326E-06. + Largest element of DIIS residual : 0.29938071E-06. + transposing abij + The total correlation energy is -0.110726652569 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14543784E-06. + Largest element of DIIS residual : 0.80320553E-07. + transposing abij + The total correlation energy is -0.110726651309 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.13970952E-06. + Largest element of DIIS residual : 0.62098457E-07. + transposing abij + The total correlation energy is -0.110726680944 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.63240409E-07. + Largest element of DIIS residual : 0.12940346E-07. + transposing abij + The total correlation energy is -0.110726699853 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.29730201E-07. + Largest element of DIIS residual : -0.35767778E-08. + transposing abij + The total correlation energy is -0.110726692536 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.32963824E-07. + Largest element of DIIS residual : -0.20972577E-08. + transposing abij + The total correlation energy is -0.110726695699 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.16883100E-07. + Largest element of DIIS residual : 0.24651526E-08. + transposing abij + The total correlation energy is -0.110726696659 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.72118140E-08. + Largest element of DIIS residual : 0.13992885E-08. + transposing abij + The total correlation energy is -0.110726697313 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.39627427E-08. + Largest element of DIIS residual : 0.38457872E-09. + transposing abij + The total correlation energy is -0.110726697655 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.18365991E-08. + Largest element of DIIS residual : 0.16854171E-09. + transposing abij + The total correlation energy is -0.110726697491 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.16932056E-08. + Largest element of DIIS residual : 0.29490060E-10. + transposing abij + The total correlation energy is -0.110726697558 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.65598100E-09. + Largest element of DIIS residual : 0.24756155E-10. + transposing abij + The total correlation energy is -0.110726697590 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.11173508E-09. + Largest element of DIIS residual : -0.55534547E-11. + transposing abij + The total correlation energy is -0.110726697597 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.14991774E-09. + Largest element of DIIS residual : 0.77447722E-11. + transposing abij + The total correlation energy is -0.110726697605 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.56879302E-11. + Largest element of DIIS residual : 0.91966641E-12. + Amplitude equations converged in 22iterations. + The total correlation energy is -0.110726697605 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01431 [ 1 4 ] 0.01335 [ 1 9 ] 0.00990 +[ 1 15 ]-0.00855 [ 1 12 ] 0.00820 [ 1 5 ]-0.00523 +[ 1 19 ] 0.00214 [ 2 26 ] 0.00074 [ 3 36 ] 0.00074 +[ 1 10 ] 0.00028 [ 3 33 ] 0.00028 [ 2 23 ] 0.00028 +[ 1 21 ] 0.00010 [ 1 16 ]-0.00007 [ 3 39 ]-0.00005 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 38 symmetry allowed elements): 0.0255887551. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 36 26]-0.01234 [ 3 2 43 8]-0.01090 [ 2 1 62 50]-0.01032 +[ 3 1 70 50]-0.01032 [ 3 2 46 14]-0.01007 [ 3 2 46 8] 0.00877 +[ 3 2 43 14] 0.00877 [ 3 2 36 23]-0.00868 [ 3 2 33 26]-0.00868 +[ 3 1 73 50] 0.00788 [ 2 1 65 50] 0.00788 [ 3 1 36 12]-0.00737 +[ 2 1 26 12]-0.00737 [ 3 2 33 23]-0.00712 [ 3 2 32 26]-0.00646 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1085 symmetry allowed elements): 0.0482718319. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ]-0.02063 [ 1 12 ] 0.01624 [ 1 3 ] 0.01145 +[ 1 5 ] 0.01021 [ 1 2 ]-0.01006 [ 1 11 ]-0.00387 +[ 1 17 ]-0.00363 [ 1 8 ]-0.00025 [ 1 14 ] 0.00022 +[ 1 19 ]-0.00018 [ 1 4 ] 0.00000 [ 1 7 ]-0.00000 +[ 1 10 ]-0.00000 [ 1 18 ]-0.00000 [ 1 16 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 18 symmetry allowed elements): 0.0324699447. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 50 50]-0.12553 [ 2 1 62 50]-0.02592 [ 3 1 70 50]-0.02592 +[ 3 1 8 31] 0.02531 [ 2 1 43 31]-0.02531 [ 3 1 43 20]-0.02531 +[ 2 1 8 20]-0.02531 [ 3 1 73 50] 0.02010 [ 2 1 65 50] 0.02010 +[ 2 1 14 20] 0.01928 [ 2 1 46 31] 0.01928 [ 3 1 46 20] 0.01928 +[ 3 1 14 31]-0.01928 [ 1 1 50 52]-0.01870 [ 1 1 52 50]-0.01673 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2406 symmetry allowed elements): 0.1765149335. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.088735124290 -73.187664698806 DIIS + 1 -0.102935161426 -73.201864735942 DIIS + 2 -0.107301221572 -73.206230796088 DIIS + 3 -0.110274555165 -73.209204129681 DIIS + 4 -0.110684297238 -73.209613871754 DIIS + 5 -0.110726086336 -73.209655660852 DIIS + 6 -0.110723410441 -73.209652984957 DIIS + 7 -0.110726228820 -73.209655803335 DIIS + 8 -0.110726517898 -73.209656092414 DIIS + 9 -0.110726652569 -73.209656227085 DIIS + 10 -0.110726651309 -73.209656225825 DIIS + 11 -0.110726680944 -73.209656255460 DIIS + 12 -0.110726699853 -73.209656274369 DIIS + 13 -0.110726692536 -73.209656267052 DIIS + 14 -0.110726695699 -73.209656270215 DIIS + 15 -0.110726696659 -73.209656271175 DIIS + 16 -0.110726697313 -73.209656271829 DIIS + 17 -0.110726697655 -73.209656272171 DIIS + 18 -0.110726697491 -73.209656272007 DIIS + 19 -0.110726697558 -73.209656272074 DIIS + 20 -0.110726697590 -73.209656272106 DIIS + 21 -0.110726697597 -73.209656272113 DIIS + 22 -0.110726697605 -73.209656272121 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -73.09892957451599 a.u. + The correlation energy is -0.11072669760475 a.u. + The total energy is -73.20965627212074 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 239.56/ 33.43 seconds. +--executable xvcc finished with status 0 in 33.53 seconds (walltime). + The final electronic energy is -73.209656272120739 a.u. + This computation required 80.11 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 09:13:18 EDT 2024 + diff --git a/O++/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt b/O++/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..8f2ace4 --- /dev/null +++ b/O++/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt @@ -0,0 +1,1155 @@ +Starting run at: Tue Mar 26 09:11:27 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra100 + Tue Mar 26 09:11:28 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 80 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 2.22 seconds. +--executable xjoda finished with status 0 in 2.26 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 6 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 6.959000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 7 5 + 63.4200000000000 6.044000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.03 SECONDS. + @TWOEL-I, 19479 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 132339 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 82795 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 286616 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 521229. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.94/ 1.57 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.99/ 2.04 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 2.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 80 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 20 + 2 11 + 3 11 + 4 8 + 5 11 + 6 8 + 7 8 + 8 3 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 390598 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -70.103014786928000 0.8865464816D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.852525462941969 0.7919203663D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.095699525724413 0.6544851723D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.098840387976765 0.6082750715D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.098927888285942 0.1490407720D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.098929523295752 0.1211857932D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.098929574438969 0.1910029140D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.098929574515694 0.5258986057D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.098929574515893 0.4392250596D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.098929574515864 0.2093713791D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.098929574516021 0.3478635713D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.098929574516063 0.3140222526D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -73.098929574515992 0.2200795102D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3135847477 -607.1835095969 Ag Ag (1) + 2 2 -2.6632061498 -72.4695236163 Ag Ag (1) + 3 32 -2.0436533829 -55.6106357394 u B3u (3) + 4 21 -2.0436533829 -55.6106357394 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 51 -1.2239270144 -33.3047472431 Au B1u (5) + 6 3 -0.4335137732 -11.7965094918 Ag Ag (1) + 7 33 -0.3361322388 -9.1466232239 u B3u (3) + 8 22 -0.3361322388 -9.1466232239 u B2u (2) + 9 52 -0.3261857243 -8.8759648033 Au B1u (5) + 10 4 -0.1573648312 -4.2821147545 Ag Ag (1) + 11 62 -0.1565876768 -4.2609673104 g B3g (6) + 12 70 -0.1565876768 -4.2609673104 g B2g (7) + 13 43 -0.1539706678 -4.1897548733 g B1g (4) + 14 5 -0.1539706678 -4.1897548733 g Ag (1) + 15 34 -0.0179668557 -0.4889029986 u B3u (3) + 16 23 -0.0179668557 -0.4889029986 u B2u (2) + 17 53 0.0036629950 0.0996751618 Au B1u (5) + 18 6 0.0965290452 2.6266888573 Ag Ag (1) + 19 54 0.5715034206 15.5513986935 Au B1u (5) + 20 24 0.5730808706 15.5943232892 u B2u (2) + 21 35 0.5730808706 15.5943232892 u B3u (3) + 22 78 0.5778576365 15.7243056969 u Au (8) + 23 55 0.5778576365 15.7243056969 u B1u (5) + 24 44 0.5809430685 15.8082645715 g B1g (4) + 25 7 0.5809430685 15.8082645715 g Ag (1) + 26 36 0.5859379923 15.9441833576 u B3u (3) + 27 25 0.5859379923 15.9441833576 u B2u (2) + 28 63 0.5896838783 16.0461140964 g B3g (6) + 29 71 0.5896838783 16.0461140964 g B2g (7) + 30 8 0.5928920091 16.1334117755 Ag Ag (1) + 31 26 1.5520745491 42.2340956217 u B2u (2) + 32 37 1.5520745491 42.2340956217 u B3u (3) + 33 56 1.6052745862 43.6817422274 Au B1u (5) + 34 9 2.6584994278 72.3414471984 Ag Ag (1) + 35 72 2.6604077319 72.3933747932 g B2g (7) + 36 64 2.6604077319 72.3933747932 g B3g (6) + 37 10 2.6661341456 72.5491984311 g Ag (1) + 38 45 2.6661341456 72.5491984311 g B1g (4) + 39 65 2.6757067118 72.8096812009 g B3g (6) + 40 73 2.6757067118 72.8096812009 g B2g (7) + 41 11 2.6817078291 72.9729799048 Ag Ag (1) + 42 12 2.6891412860 73.1752545499 g Ag (1) + 43 46 2.6891412860 73.1752545499 g B1g (4) + 44 57 2.9185439792 79.4176191866 Au B1u (5) + 45 38 2.9215524004 79.4994824898 u B3u (3) + 46 27 2.9215524004 79.4994824898 u B2u (2) + 47 79 2.9306548539 79.7471728417 u Au (8) + 48 58 2.9306548539 79.7471728417 u B1u (5) + 49 28 2.9460108533 80.1650308290 u B2u (2) + 50 39 2.9460108533 80.1650308290 u B3u (3) + 51 47 3.0492422107 82.9740988747 g B1g (4) + 52 13 3.0492422107 82.9740988747 g Ag (1) + 53 66 3.0645286515 83.3900640765 g B3g (6) + 54 74 3.0645286515 83.3900640765 g B2g (7) + 55 14 3.0704973023 83.5524793207 Ag Ag (1) + 56 40 8.8551131570 240.9598791662 u B3u (3) + 57 29 8.8551131570 240.9598791662 u B2u (2) + 58 59 8.8763590163 241.5380083876 Au B1u (5) + 59 15 9.2490509904 251.6794725852 Ag Ag (1) + 60 67 9.2529099368 251.7844798568 g B3g (6) + 61 75 9.2529099368 251.7844798568 g B2g (7) + 62 48 9.2644979898 252.0998068083 g B1g (4) + 63 16 9.2644979898 252.0998068083 g Ag (1) + 64 76 9.2838467090 252.6263122246 g B2g (7) + 65 68 9.2838467090 252.6263122246 g B3g (6) + 66 49 9.3110020088 253.3652454988 g B1g (4) + 67 17 9.3110020088 253.3652454988 g Ag (1) + 68 60 10.3611406756 281.9409713861 Au B1u (5) + 69 41 10.3662340674 282.0795696211 u B3u (3) + 70 30 10.3662340674 282.0795696211 u B2u (2) + 71 80 10.3815865614 282.4973322214 u Au (8) + 72 61 10.3815865614 282.4973322214 u B1u (5) + 73 42 10.4074041391 283.1998642283 u B3u (3) + 74 31 10.4074041391 283.1998642283 u B2u (2) + 75 18 11.1244165103 302.7107627638 Ag Ag (1) + 76 77 11.1274811477 302.7941557875 g B2g (7) + 77 69 11.1274811477 302.7941557875 g B3g (6) + 78 50 11.1370765293 303.0552593945 g B1g (4) + 79 19 11.1370765293 303.0552593945 g Ag (1) + 80 20 38.8636226495 1057.5329362273 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2107850420 -604.3861873916 Ag Ag (1) + 2 2 -2.2966050282 -62.4937999418 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 51 -1.1299069552 -30.7463313632 Au B1u (5) + 4 32 -1.0369698757 -28.2173848627 u B3u (3) + 5 21 -1.0369698757 -28.2173848627 u B2u (2) + 6 3 -0.4194425053 -11.4136108252 Ag Ag (1) + 7 52 -0.3207792390 -8.7288468589 Au B1u (5) + 8 33 -0.3093452335 -8.4177117509 u B3u (3) + 9 22 -0.3093452335 -8.4177117509 u B2u (2) + 10 4 -0.1497724390 -4.0755152604 Ag Ag (1) + 11 62 -0.1462505710 -3.9796803603 g B3g (6) + 12 70 -0.1462505710 -3.9796803603 g B2g (7) + 13 43 -0.1359020060 -3.6980815904 g B1g (4) + 14 5 -0.1359020060 -3.6980815904 g Ag (1) + 15 53 0.0152170460 0.4140768727 Au B1u (5) + 16 34 0.0385119026 1.0479621483 u B3u (3) + 17 23 0.0385119026 1.0479621483 u B2u (2) + 18 6 0.1278070628 3.4778069860 Ag Ag (1) + 19 54 0.5761247619 15.6771517834 Au B1u (5) + 20 24 0.5782253047 15.7343104585 u B2u (2) + 21 35 0.5782253047 15.7343104585 u B3u (3) + 22 55 0.5845629764 15.9067672734 u B1u (5) + 23 78 0.5845629764 15.9067672734 u Au (8) + 24 36 0.5952813466 16.1984289527 u B3u (3) + 25 25 0.5952813466 16.1984289527 u B2u (2) + 26 7 0.6310122491 17.1707162414 Ag Ag (1) + 27 63 0.6414802965 17.4555662918 g B3g (6) + 28 71 0.6414802965 17.4555662918 g B2g (7) + 29 8 0.6723871627 18.2965848787 g Ag (1) + 30 44 0.6723871627 18.2965848787 g B1g (4) + 31 56 1.6409542151 44.6526342887 Au B1u (5) + 32 37 1.7086018843 46.4934209507 u B3u (3) + 33 26 1.7086018843 46.4934209507 u B2u (2) + 34 9 2.6678083669 72.5947563099 Ag Ag (1) + 35 72 2.6702427188 72.6609983929 g B2g (7) + 36 64 2.6702427188 72.6609983929 g B3g (6) + 37 10 2.6775660150 72.8602754134 g Ag (1) + 38 45 2.6775660150 72.8602754134 g B1g (4) + 39 65 2.6898433370 73.1943583280 g B3g (6) + 40 73 2.6898433370 73.1943583280 g B2g (7) + 41 11 2.7071916673 73.6664303970 g Ag (1) + 42 46 2.7071916673 73.6664303970 g B1g (4) + 43 12 2.7755027452 75.5252693282 Ag Ag (1) + 44 57 2.9505261085 80.2878971693 Au B1u (5) + 45 38 2.9571269594 80.4675154557 u B3u (3) + 46 27 2.9571269594 80.4675154557 u B2u (2) + 47 79 2.9770918713 81.0107883271 u Au (8) + 48 58 2.9770918713 81.0107883271 u B1u (5) + 49 28 3.0110525450 81.9349052399 u B2u (2) + 50 39 3.0110525450 81.9349052399 u B3u (3) + 51 13 3.1514963755 85.7565761583 Ag Ag (1) + 52 66 3.1723851570 86.3249887992 g B3g (6) + 53 74 3.1723851570 86.3249887992 g B2g (7) + 54 47 3.2360952313 88.0586280567 g B1g (4) + 55 14 3.2360952313 88.0586280567 g Ag (1) + 56 59 8.9162844235 242.6244339501 Au B1u (5) + 57 40 9.0061483035 245.0697544441 u B3u (3) + 58 29 9.0061483035 245.0697544441 u B2u (2) + 59 15 9.2855645698 252.6730575944 Ag Ag (1) + 60 67 9.2915806430 252.8367632679 g B3g (6) + 61 75 9.2915806430 252.8367632679 g B2g (7) + 62 48 9.3096753020 253.3291439720 g B1g (4) + 63 16 9.3096753020 253.3291439721 g Ag (1) + 64 76 9.3399924111 254.1541144515 g B2g (7) + 65 68 9.3399924111 254.1541144515 g B3g (6) + 66 49 9.3827870946 255.3186169927 g B1g (4) + 67 17 9.3827870946 255.3186169927 g Ag (1) + 68 60 10.4270975320 283.7357486917 Au B1u (5) + 69 41 10.4395655035 284.0750194438 u B3u (3) + 70 30 10.4395655035 284.0750194438 u B2u (2) + 71 80 10.4772182639 285.0996031435 u Au (8) + 72 61 10.4772182639 285.0996031435 u B1u (5) + 73 42 10.5411431499 286.8390877267 u B3u (3) + 74 31 10.5411431499 286.8390877267 u B2u (2) + 75 18 11.2036694058 304.8673436885 Ag Ag (1) + 76 77 11.2304503400 305.5960899554 g B2g (7) + 77 69 11.2304503400 305.5960899554 g B3g (6) + 78 50 11.3122054421 307.8207593832 g B1g (4) + 79 19 11.3122054421 307.8207593832 g Ag (1) + 80 20 38.9223363989 1059.1306185754 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.85/ 1.20 seconds. +--executable xvscf finished with status 0 in 1.23 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 79 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 79 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 19479 AO integrals were read. + 26797 MO integrals (Spin case AAAA) were written to HF2AA. + 26797 MO integrals (Spin case BBBB) were written to HF2BB. + 53092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 82795 AO integrals were read. + 99456 MO integrals (Spin case AAAA) were written to HF2AA. + 99456 MO integrals (Spin case BBBB) were written to HF2BB. + 198912 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 132339 AO integrals were read. + 168582 MO integrals (Spin case AAAA) were written to HF2AA. + 168582 MO integrals (Spin case BBBB) were written to HF2BB. + 334506 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 286616 AO integrals were read. + 340539 MO integrals (Spin case AAAA) were written to HF2AA. + 340539 MO integrals (Spin case BBBB) were written to HF2BB. + 681078 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.6632061 1 41 10.4074041 3 + 2 -2.0436534 2 42 -0.1539707 4 + 3 -2.0436534 3 43 0.5809431 4 + 4 -0.4335138 1 44 2.6661341 4 + 5 -0.1573648 1 45 2.6891413 4 + 6 -0.1539707 1 46 3.0492422 4 + 7 0.0965290 1 47 9.2644980 4 + 8 0.5809431 1 48 9.3110020 4 + 9 0.5928920 1 49 11.1370765 4 + 10 2.6584994 1 50 -1.2239270 5 + 11 2.6661341 1 51 -0.3261857 5 + 12 2.6817078 1 52 0.0036630 5 + 13 2.6891413 1 53 0.5715034 5 + 14 3.0492422 1 54 0.5778576 5 + 15 3.0704973 1 55 1.6052746 5 + 16 9.2490510 1 56 2.9185440 5 + 17 9.2644980 1 57 2.9306549 5 + 18 9.3110020 1 58 8.8763590 5 + 19 11.1244165 1 59 10.3611407 5 + 20 11.1370765 1 60 10.3815866 5 + 21 38.8636226 1 61 -0.1565877 6 + 22 -0.3361322 2 62 0.5896839 6 + 23 -0.0179669 2 63 2.6604077 6 + 24 0.5730809 2 64 2.6757067 6 + 25 0.5859380 2 65 3.0645287 6 + 26 1.5520745 2 66 9.2529099 6 + 27 2.9215524 2 67 9.2838467 6 + 28 2.9460109 2 68 11.1274811 6 + 29 8.8551132 2 69 -0.1565877 7 + 30 10.3662341 2 70 0.5896839 7 + 31 10.4074041 2 71 2.6604077 7 + 32 -0.3361322 3 72 2.6757067 7 + 33 -0.0179669 3 73 3.0645287 7 + 34 0.5730809 3 74 9.2529099 7 + 35 0.5859380 3 75 9.2838467 7 + 36 1.5520745 3 76 11.1274811 7 + 37 2.9215524 3 77 0.5778576 8 + 38 2.9460109 3 78 2.9306549 8 + 39 8.8551132 3 79 10.3815866 8 + 40 10.3662341 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.2966050 1 41 10.5411431 3 + 2 -0.4194425 1 42 -0.1359020 4 + 3 -0.1497724 1 43 0.6723872 4 + 4 -0.1359020 1 44 2.6775660 4 + 5 0.1278071 1 45 2.7071917 4 + 6 0.6310122 1 46 3.2360952 4 + 7 0.6723872 1 47 9.3096753 4 + 8 2.6678084 1 48 9.3827871 4 + 9 2.6775660 1 49 11.3122054 4 + 10 2.7071917 1 50 -1.1299070 5 + 11 2.7755027 1 51 -0.3207792 5 + 12 3.1514964 1 52 0.0152170 5 + 13 3.2360952 1 53 0.5761248 5 + 14 9.2855646 1 54 0.5845630 5 + 15 9.3096753 1 55 1.6409542 5 + 16 9.3827871 1 56 2.9505261 5 + 17 11.2036694 1 57 2.9770919 5 + 18 11.3122054 1 58 8.9162844 5 + 19 38.9223364 1 59 10.4270975 5 + 20 -1.0369699 2 60 10.4772183 5 + 21 -0.3093452 2 61 -0.1462506 6 + 22 0.0385119 2 62 0.6414803 6 + 23 0.5782253 2 63 2.6702427 6 + 24 0.5952813 2 64 2.6898433 6 + 25 1.7086019 2 65 3.1723852 6 + 26 2.9571270 2 66 9.2915806 6 + 27 3.0110525 2 67 9.3399924 6 + 28 9.0061483 2 68 11.2304503 6 + 29 10.4395655 2 69 -0.1462506 7 + 30 10.5411431 2 70 0.6414803 7 + 31 -1.0369699 3 71 2.6702427 7 + 32 -0.3093452 3 72 2.6898433 7 + 33 0.0385119 3 73 3.1723852 7 + 34 0.5782253 3 74 9.2915806 7 + 35 0.5952813 3 75 9.3399924 7 + 36 1.7086019 3 76 11.2304503 7 + 37 2.9571270 3 77 0.5845630 8 + 38 3.0110525 3 78 2.9770919 8 + 39 9.0061483 3 79 10.4772183 8 + 40 10.4395655 3 +------------------------------------------------------------------------ + -2.66320614983120 -2.04365338292073 -2.04365338292074 + -0.433513773203110 -0.157364831166144 -0.153970667780358 + 9.652904516756740E-002 0.580943068534921 0.592892009138464 + 2.65849942779351 2.66613414557743 2.68170782911351 + 2.68914128599281 3.04924221069475 3.07049730227009 + 9.24905099037477 9.26449798977529 9.31100200876879 + 11.1244165103273 11.1370765293203 38.8636226494557 + -0.336132238831005 -1.796685568673888E-002 0.573080870603165 + 0.585937992319972 1.55207454912698 2.92155240037554 + 2.94601085327424 8.85511315702627 10.3662340673592 + 10.4074041391175 -0.336132238831006 -1.796685568673903E-002 + 0.573080870603166 0.585937992319971 1.55207454912700 + 2.92155240037553 2.94601085327425 8.85511315702623 + 10.3662340673592 10.4074041391175 -0.153970667780364 + 0.580943068534919 2.66613414557743 2.68914128599284 + 3.04924221069471 9.26449798977525 9.31100200876876 + 11.1370765293203 -1.22392701442192 -0.326185724290560 + 3.662995017108309E-003 0.571503420642281 0.577857636480991 + 1.60527458619991 2.91854397915818 2.93065485386919 + 8.87635901626256 10.3611406756358 10.3815865613579 + -0.156587676848046 0.589683878268536 2.66040773190499 + 2.67570671180430 3.06452865150859 9.25290993683127 + 9.28384670896799 11.1274811477416 -0.156587676848042 + 0.589683878268537 2.66040773190499 2.67570671180431 + 3.06452865150859 9.25290993683129 9.28384670896796 + 11.1274811477416 0.577857636480990 2.93065485386919 + 10.3815865613579 + -2.29660502823865 -0.419442505272593 -0.149772439000453 + -0.135902006009650 0.127807062762191 0.631012249137431 + 0.672387162744894 2.66780836691726 2.67756601501718 + 2.70719166733150 2.77550274523093 3.15149637553322 + 3.23609523125754 9.28556456980549 9.30967530199333 + 9.38278709463527 11.2036694058174 11.3122054420510 + 38.9223363989411 -1.03696987572785 -0.309345233469174 + 3.851190264184457E-002 0.578225304728425 0.595281346580373 + 1.70860188426662 2.95712695943528 3.01105254501429 + 9.00614830351020 10.4395655034514 10.5411431499179 + -1.03696987572785 -0.309345233469174 3.851190264184428E-002 + 0.578225304728426 0.595281346580371 1.70860188426661 + 2.95712695943527 3.01105254501430 9.00614830351012 + 10.4395655034514 10.5411431499179 -0.135902006009651 + 0.672387162744897 2.67756601501719 2.70719166733152 + 3.23609523125751 9.30967530199328 9.38278709463524 + 11.3122054420510 -1.12990695515928 -0.320779238990336 + 1.521704599131975E-002 0.576124761940333 0.584562976442893 + 1.64095421509276 2.95052610847124 2.97709187130408 + 8.91628442345494 10.4270975319736 10.4772182638661 + -0.146250571012342 0.641480296507016 2.67024271881960 + 2.68984333696285 3.17238515698691 9.29158064297193 + 9.33999241109878 11.2304503399646 -0.146250571012338 + 0.641480296507019 2.67024271881959 2.68984333696286 + 3.17238515698691 9.29158064297193 9.33999241109875 + 11.2304503399646 0.584562976442895 2.97709187130407 + 10.4772182638661 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.63/ 164.59 seconds. +--executable xvtran finished with status 0 in 164.62 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 543916 + PPPH 85214 + PPHH 3553 + PHPH 2468 + PHHH 214 + HHHH 9 + + TOTAL 635374 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 602919 + PPPH 31470 + PPHH 483 + PHPH 483 + PHHH 18 + HHHH 1 + + TOTAL 635374 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 1142241 + PPPH1H 89862 + PPPH2H 29886 + PPHH 2406 + PHPH1P 461 + PHPH2P 2607 + PHHH1P 38 + PHHH2P 84 + HHHH 3 + + TOTAL 1267588 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.098929574516 a.u. + E2(AA) = -0.014601862891 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.069503563697 a.u. + E2(SINGLE) = -0.004573225884 a.u. + E2(TOT) = -0.084105426587 a.u. + Total MP2 energy = -73.187608226987 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 36 26]-0.01039 [ 3 2 43 8]-0.01031 [ 2 1 62 50]-0.01006 +[ 3 1 70 50]-0.01006 [ 3 2 46 14]-0.00953 [ 3 1 73 50] 0.00841 +[ 2 1 65 50] 0.00841 [ 3 2 46 8] 0.00827 [ 3 2 43 14] 0.00827 +[ 3 2 33 26]-0.00712 [ 3 2 36 23]-0.00712 [ 3 1 36 12]-0.00634 +[ 2 1 26 12]-0.00634 [ 3 2 33 23]-0.00584 [ 3 2 43 6]-0.00555 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1085 symmetry allowed elements): 0.0439792234. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 50 50]-0.06572 [ 2 1 62 50]-0.01935 [ 3 1 70 50]-0.01935 +[ 3 1 8 31] 0.01908 [ 2 1 43 31]-0.01908 [ 3 1 43 20]-0.01908 +[ 2 1 8 20]-0.01908 [ 3 1 73 50] 0.01662 [ 2 1 65 50] 0.01662 +[ 2 1 14 20] 0.01615 [ 2 1 46 31] 0.01615 [ 3 1 46 20] 0.01615 +[ 3 1 14 31]-0.01615 [ 2 1 26 11]-0.01099 [ 3 1 36 11]-0.01099 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2406 symmetry allowed elements): 0.1167484628. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.85/ 19.70 seconds. +--executable xintprc finished with status 0 in 19.75 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.088735124290 a.u. + The total correlation energy is -0.102037737853 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.27479459E-01. + Largest element of DIIS residual : -0.27479459E-01. + The total correlation energy is -0.105964368531 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13742307E-01. + Largest element of DIIS residual : -0.45603138E-02. + The total correlation energy is -0.108548140320 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.25163806E-02. + Largest element of DIIS residual : -0.27430708E-03. + The total correlation energy is -0.108892304046 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17993057E-03. + Largest element of DIIS residual : 0.54526553E-04. + The total correlation energy is -0.108902544114 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14415274E-04. + Largest element of DIIS residual : 0.88094613E-05. + The total correlation energy is -0.108900440462 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.35916820E-05. + Largest element of DIIS residual : 0.19921942E-05. + The total correlation energy is -0.108901055443 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.10316633E-05. + Largest element of DIIS residual : 0.59019469E-06. + The total correlation energy is -0.108901026290 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.24333692E-06. + Largest element of DIIS residual : -0.60899776E-07. + The total correlation energy is -0.108901002625 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.24387695E-07. + Largest element of DIIS residual : 0.13083218E-07. + The total correlation energy is -0.108901000626 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.43451122E-08. + Largest element of DIIS residual : -0.20421977E-08. + The total correlation energy is -0.108901001246 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.80235234E-09. + Largest element of DIIS residual : -0.41892945E-09. + The total correlation energy is -0.108901001424 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.19201636E-09. + Largest element of DIIS residual : 0.22226796E-09. + The total correlation energy is -0.108901001436 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.11750560E-09. + Largest element of DIIS residual : 0.59337785E-10. + The total correlation energy is -0.108901001423 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.31814565E-10. + Largest element of DIIS residual : -0.13278996E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.108901001419 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01415 [ 1 4 ] 0.01317 [ 1 9 ] 0.00978 +[ 1 15 ]-0.00853 [ 1 12 ] 0.00815 [ 1 5 ]-0.00514 +[ 1 19 ] 0.00216 [ 2 26 ] 0.00086 [ 3 36 ] 0.00086 +[ 3 33 ] 0.00040 [ 2 23 ] 0.00040 [ 1 10 ] 0.00028 +[ 3 32 ] 0.00012 [ 2 22 ] 0.00012 [ 1 21 ] 0.00010 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 38 symmetry allowed elements): 0.0253240555. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 36 26]-0.01220 [ 3 2 43 8]-0.01062 [ 3 2 46 14]-0.00995 +[ 2 1 62 50]-0.00994 [ 3 1 70 50]-0.00994 [ 3 2 46 8] 0.00864 +[ 3 2 43 14] 0.00864 [ 3 2 36 23]-0.00855 [ 3 2 33 26]-0.00855 +[ 3 1 73 50] 0.00764 [ 2 1 65 50] 0.00764 [ 3 1 36 12]-0.00730 +[ 2 1 26 12]-0.00730 [ 3 2 33 23]-0.00696 [ 3 2 32 26]-0.00636 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1085 symmetry allowed elements): 0.0472986566. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ]-0.02059 [ 1 12 ] 0.01619 [ 1 3 ] 0.01143 +[ 1 5 ] 0.01025 [ 1 2 ]-0.01010 [ 1 11 ]-0.00388 +[ 1 17 ]-0.00361 [ 1 8 ]-0.00025 [ 1 14 ] 0.00022 +[ 1 19 ]-0.00018 [ 1 4 ] 0.00000 [ 1 7 ]-0.00000 +[ 1 10 ]-0.00000 [ 1 18 ]-0.00000 [ 1 16 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 18 symmetry allowed elements): 0.0324304260. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 50 50]-0.12149 [ 2 1 62 50]-0.02535 [ 3 1 70 50]-0.02535 +[ 3 1 8 31] 0.02477 [ 2 1 43 31]-0.02477 [ 3 1 43 20]-0.02477 +[ 2 1 8 20]-0.02477 [ 3 1 73 50] 0.01985 [ 2 1 65 50] 0.01985 +[ 2 1 14 20] 0.01906 [ 2 1 46 31] 0.01906 [ 3 1 46 20] 0.01906 +[ 3 1 14 31]-0.01906 [ 1 1 50 52]-0.01811 [ 1 1 52 50]-0.01631 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 2406 symmetry allowed elements): 0.1722038917. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.088735124290 -73.187664698806 DIIS + 1 -0.102037737853 -73.200967312369 DIIS + 2 -0.105964368531 -73.204893943047 DIIS + 3 -0.108548140320 -73.207477714836 DIIS + 4 -0.108892304046 -73.207821878562 DIIS + 5 -0.108902544114 -73.207832118630 DIIS + 6 -0.108900440462 -73.207830014978 DIIS + 7 -0.108901055443 -73.207830629959 DIIS + 8 -0.108901026290 -73.207830600806 DIIS + 9 -0.108901002625 -73.207830577141 DIIS + 10 -0.108901000626 -73.207830575142 DIIS + 11 -0.108901001246 -73.207830575762 DIIS + 12 -0.108901001424 -73.207830575940 DIIS + 13 -0.108901001436 -73.207830575952 DIIS + 14 -0.108901001419 -73.207830575935 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000025636327276 + @TRPS2-I, E4ST B 0.000005424044973 + E(CCSD) = -73.207830575935 + E(CCSD(T)) = -73.209422120454 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.35/ 0.36 seconds. +--executable xvcc finished with status 0 in 0.39 seconds (walltime). + The final electronic energy is -73.209422120453965 a.u. + This computation required 190.42 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 09:14:38 EDT 2024 + diff --git a/O++/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt b/O++/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..617a80f --- /dev/null +++ b/O++/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt @@ -0,0 +1,1068 @@ +Starting run at: Tue Mar 26 09:02:03 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra619 + Tue Mar 26 09:02:04 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 46 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.29/ 1.79 seconds. +--executable xjoda finished with status 0 in 1.90 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 2744 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17273 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 11540 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 29966 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 61523. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.10/ 0.24 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.13/ 0.51 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.59 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 46 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 11 + 2 8 + 3 8 + 4 3 + 5 8 + 6 3 + 7 3 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 139288 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -70.341258255905302 0.5870920258D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.889209926908094 0.4909849205D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.091668473012845 0.6817344487D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.094283227845438 0.3246357455D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.094364696693887 0.1678738025D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.094366862207210 0.1320061726D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.094366888378829 0.2794579981D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.094366888389473 0.3220586881D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.094366888389800 0.2872876503D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.094366888389715 0.3256042208D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.094366888389786 0.3117649250D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.094366888389857 0.3067016641D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.094366888389970 0.4354807140D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3128570986 -607.1637092593 Ag Ag (1) + 2 2 -2.6634225246 -72.4754114730 Ag Ag (1) + 3 20 -2.0423841287 -55.5760975759 u B3u (3) + 4 12 -2.0423841287 -55.5760975759 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 31 -1.2236011829 -33.2958809157 Au B1u (5) + 6 3 -0.4320751811 -11.7573634115 Ag Ag (1) + 7 21 -0.3354793154 -9.1288562752 u B3u (3) + 8 13 -0.3354793154 -9.1288562752 u B2u (2) + 9 32 -0.3254387359 -8.8556382145 Au B1u (5) + 10 4 -0.0848235928 -2.3081673054 Ag Ag (1) + 11 39 -0.0842834817 -2.2934701354 g B3g (6) + 12 42 -0.0842834817 -2.2934701354 g B2g (7) + 13 28 -0.0824661875 -2.2440190450 g B1g (4) + 14 5 -0.0824661875 -2.2440190450 g Ag (1) + 15 22 0.0733435046 1.9957782248 u B3u (3) + 16 14 0.0733435046 1.9957782248 u B2u (2) + 17 33 0.1049702068 2.8563845422 Au B1u (5) + 18 6 0.3441151154 9.3638483400 Ag Ag (1) + 19 29 1.0361580045 28.1952927233 g B1g (4) + 20 7 1.0361580045 28.1952927233 g Ag (1) + 21 43 1.0519062030 28.6238229914 g B2g (7) + 22 40 1.0519062030 28.6238229914 g B3g (6) + 23 8 1.0575424459 28.7771929559 Ag Ag (1) + 24 34 1.1154360363 30.3525576430 Au B1u (5) + 25 15 1.1177308489 30.4150026687 u B2u (2) + 26 23 1.1177308489 30.4150026687 u B3u (3) + 27 35 1.1246517869 30.6033309642 u B1u (5) + 28 45 1.1246517869 30.6033309642 u Au (8) + 29 16 1.1362966647 30.9202041994 u B2u (2) + 30 24 1.1362966647 30.9202041994 u B3u (3) + 31 25 2.7813517922 75.6844299885 u B3u (3) + 32 17 2.7813517922 75.6844299885 u B2u (2) + 33 36 2.8526578787 77.6247672460 Au B1u (5) + 34 37 5.1309980030 139.6215538839 Au B1u (5) + 35 18 5.1347042118 139.7224049533 u B2u (2) + 36 26 5.1347042118 139.7224049533 u B3u (3) + 37 38 5.1458534009 140.0257898130 u B1u (5) + 38 46 5.1458534009 140.0257898130 u Au (8) + 39 27 5.1645205950 140.5337499869 u B3u (3) + 40 19 5.1645205950 140.5337499869 u B2u (2) + 41 30 5.5114736096 149.9748214907 g B1g (4) + 42 9 5.5114736096 149.9748214907 g Ag (1) + 43 41 5.5251417415 150.3467502685 g B3g (6) + 44 44 5.5251417415 150.3467502685 g B2g (7) + 45 10 5.5298350086 150.4744605574 Ag Ag (1) + 46 11 6.9607739690 189.4122892310 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2091508124 -604.3417177456 Ag Ag (1) + 2 2 -2.2976471897 -62.5221585981 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 31 -1.1297213862 -30.7412817754 Au B1u (5) + 4 20 -1.0369340249 -28.2164093111 u B3u (3) + 5 12 -1.0369340249 -28.2164093111 u B2u (2) + 6 3 -0.4180322214 -11.3752350509 Ag Ag (1) + 7 32 -0.3199594111 -8.7065382089 Au B1u (5) + 8 13 -0.3083118732 -8.3895925873 u B2u (2) + 9 21 -0.3083118732 -8.3895925873 u B3u (3) + 10 4 -0.0721836369 -1.9642166199 Ag Ag (1) + 11 42 -0.0670740405 -1.8251774333 g B2g (7) + 12 39 -0.0670740405 -1.8251774333 g B3g (6) + 13 5 -0.0522161476 -1.4208736127 g Ag (1) + 14 28 -0.0522161476 -1.4208736127 g B1g (4) + 15 33 0.1219038902 3.3171734930 Au B1u (5) + 16 22 0.1546727587 4.2088597395 u B3u (3) + 17 14 0.1546727587 4.2088597395 u B2u (2) + 18 6 0.4001903892 10.8897341131 Ag Ag (1) + 19 7 1.1164493583 30.3801315356 Ag Ag (1) + 20 34 1.1279120648 30.6920476376 Au B1u (5) + 21 43 1.1311900029 30.7812448683 g B2g (7) + 22 40 1.1311900029 30.7812448683 g B3g (6) + 23 15 1.1316366189 30.7933979069 u B2u (2) + 24 23 1.1316366189 30.7933979069 u B3u (3) + 25 35 1.1428509894 31.0985564412 u B1u (5) + 26 45 1.1428509894 31.0985564412 u Au (8) + 27 16 1.1617366755 31.6124620858 u B2u (2) + 28 24 1.1617366755 31.6124620858 u B3u (3) + 29 8 1.1749479911 31.9719602622 g Ag (1) + 30 29 1.1749479911 31.9719602622 g B1g (4) + 31 36 2.8973636587 78.8412733650 Au B1u (5) + 32 25 2.9792592811 81.0697665450 u B3u (3) + 33 17 2.9792592811 81.0697665450 u B2u (2) + 34 37 5.1848384609 141.0866272275 Au B1u (5) + 35 18 5.1946574939 141.3538166989 u B2u (2) + 36 26 5.1946574939 141.3538166989 u B3u (3) + 37 38 5.2243059454 142.1605920799 u B1u (5) + 38 46 5.2243059454 142.1605920799 u Au (8) + 39 27 5.2744539557 143.5251888133 u B3u (3) + 40 19 5.2744539557 143.5251888133 u B2u (2) + 41 9 5.6269996795 153.1184456710 Ag Ag (1) + 42 41 5.6533130100 153.8344677943 g B3g (6) + 43 44 5.6533130100 153.8344677943 g B2g (7) + 44 30 5.7320333990 155.9765584822 g B1g (4) + 45 10 5.7320333990 155.9765584822 g Ag (1) + 46 11 7.0550831138 191.9785715292 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.53/ 0.38 seconds. +--executable xvscf finished with status 0 in 0.44 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 45 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 45 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 2744 AO integrals were read. + 3607 MO integrals (Spin case AAAA) were written to HF2AA. + 3607 MO integrals (Spin case BBBB) were written to HF2BB. + 7030 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 11540 AO integrals were read. + 13413 MO integrals (Spin case AAAA) were written to HF2AA. + 13413 MO integrals (Spin case BBBB) were written to HF2BB. + 26826 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17273 AO integrals were read. + 20871 MO integrals (Spin case AAAA) were written to HF2AA. + 20871 MO integrals (Spin case BBBB) were written to HF2BB. + 40891 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 29966 AO integrals were read. + 31962 MO integrals (Spin case AAAA) were written to HF2AA. + 31962 MO integrals (Spin case BBBB) were written to HF2BB. + 63924 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.6634225 1 24 2.7813518 3 + 2 -2.0423841 2 25 5.1347042 3 + 3 -2.0423841 3 26 5.1645206 3 + 4 -0.4320752 1 27 -0.0824662 4 + 5 -0.0848236 1 28 1.0361580 4 + 6 -0.0824662 1 29 5.5114736 4 + 7 0.3441151 1 30 -1.2236012 5 + 8 1.0361580 1 31 -0.3254387 5 + 9 1.0575424 1 32 0.1049702 5 + 10 5.5114736 1 33 1.1154360 5 + 11 5.5298350 1 34 1.1246518 5 + 12 6.9607740 1 35 2.8526579 5 + 13 -0.3354793 2 36 5.1309980 5 + 14 0.0733435 2 37 5.1458534 5 + 15 1.1177308 2 38 -0.0842835 6 + 16 1.1362967 2 39 1.0519062 6 + 17 2.7813518 2 40 5.5251417 6 + 18 5.1347042 2 41 -0.0842835 7 + 19 5.1645206 2 42 1.0519062 7 + 20 -0.3354793 3 43 5.5251417 7 + 21 0.0733435 3 44 1.1246518 8 + 22 1.1177308 3 45 5.1458534 8 + 23 1.1362967 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.2976472 1 24 2.9792593 3 + 2 -0.4180322 1 25 5.1946575 3 + 3 -0.0721836 1 26 5.2744540 3 + 4 -0.0522161 1 27 -0.0522161 4 + 5 0.4001904 1 28 1.1749480 4 + 6 1.1164494 1 29 5.7320334 4 + 7 1.1749480 1 30 -1.1297214 5 + 8 5.6269997 1 31 -0.3199594 5 + 9 5.7320334 1 32 0.1219039 5 + 10 7.0550831 1 33 1.1279121 5 + 11 -1.0369340 2 34 1.1428510 5 + 12 -0.3083119 2 35 2.8973637 5 + 13 0.1546728 2 36 5.1848385 5 + 14 1.1316366 2 37 5.2243059 5 + 15 1.1617367 2 38 -0.0670740 6 + 16 2.9792593 2 39 1.1311900 6 + 17 5.1946575 2 40 5.6533130 6 + 18 5.2744540 2 41 -0.0670740 7 + 19 -1.0369340 3 42 1.1311900 7 + 20 -0.3083119 3 43 5.6533130 7 + 21 0.1546728 3 44 1.1428510 8 + 22 1.1316366 3 45 5.2243059 8 + 23 1.1617367 3 +------------------------------------------------------------------------ + -2.66342252459709 -2.04238412869314 -2.04238412869315 + -0.432075181136409 -8.482359281167062E-002 -8.246618747923277E-002 + 0.344115115439949 1.03615800449424 1.05754244585463 + 5.51147360963124 5.52983500858607 6.96077396899344 + -0.335479315438341 7.334350464380145E-002 1.11773084894670 + 1.13629666470297 2.78135179222411 5.13470421181681 + 5.16452059497037 -0.335479315438341 7.334350464380097E-002 + 1.11773084894670 1.13629666470297 2.78135179222406 + 5.13470421181684 5.16452059497037 -8.246618747923283E-002 + 1.03615800449424 5.51147360963124 -1.22360118286782 + -0.325438735851338 0.104970206776537 1.11543603633737 + 1.12465178687801 2.85265787868584 5.13099800298748 + 5.14585340093341 -8.428348172173515E-002 1.05190620302643 + 5.52514174154527 -8.428348172173490E-002 1.05190620302643 + 5.52514174154527 1.12465178687801 5.14585340093343 + -2.29764718974514 -0.418032221431616 -7.218363693814281E-002 + -5.221614762650797E-002 0.400190389183666 1.11644935830674 + 1.17494799114876 5.62699967951691 5.73203339901495 + 7.05508311382811 -1.03693402486643 -0.308311873159454 + 0.154672758735857 1.13163661892059 1.16173667546116 + 2.97925928106113 5.19465749392437 5.27445395566745 + -1.03693402486644 -0.308311873159453 0.154672758735854 + 1.13163661892060 1.16173667546116 2.97925928106109 + 5.19465749392440 5.27445395566745 -5.221614762650564E-002 + 1.17494799114876 5.73203339901495 -1.12972138621235 + -0.319959411139217 0.121903890156738 1.12791206483128 + 1.14285098938403 2.89736365866080 5.18483846093336 + 5.22430594542590 -6.707404053821517E-002 1.13119000294287 + 5.65331300996094 -6.707404053821570E-002 1.13119000294287 + 5.65331300996094 1.14285098938403 5.22430594542591 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 8.46 seconds. +--executable xvtran finished with status 0 in 8.52 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52994 + PPPH 14791 + PPHH 1132 + PHPH 803 + PHHH 124 + HHHH 9 + + TOTAL 69853 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 63681 + PPPH 5814 + PPHH 174 + PHPH 174 + PHHH 9 + HHHH 1 + + TOTAL 69853 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 115208 + PPPH1H 16262 + PPPH2H 5313 + PPHH 768 + PHPH1P 158 + PHPH2P 890 + PHHH1P 23 + PHHH2P 46 + HHHH 3 + + TOTAL 138671 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.094366888390 a.u. + E2(AA) = -0.013300090360 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.063419292099 a.u. + E2(SINGLE) = -0.004492538841 a.u. + E2(TOT) = -0.076719382459 a.u. + Total MP2 energy = -73.175578809690 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 28 8]-0.01268 [ 3 1 42 30]-0.01103 [ 2 1 39 30]-0.01103 +[ 3 2 24 17]-0.01047 [ 3 2 21 14]-0.00811 [ 3 2 24 14]-0.00757 +[ 3 2 21 17]-0.00757 [ 3 2 29 10]-0.00744 [ 3 2 27 8]-0.00738 +[ 3 2 28 6]-0.00738 [ 3 1 24 7]-0.00707 [ 2 1 17 7]-0.00707 +[ 3 2 28 10]-0.00691 [ 3 2 29 8]-0.00691 [ 2 1 38 30]-0.00685 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 329 symmetry allowed elements): 0.0433254477. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.06565 [ 3 1 42 30]-0.02157 [ 2 1 39 30]-0.02157 +[ 2 1 8 11]-0.02114 [ 3 1 28 11]-0.02114 [ 2 1 28 19]-0.02114 +[ 3 1 8 19] 0.02114 [ 2 1 38 30]-0.01285 [ 3 1 41 30]-0.01285 +[ 3 1 6 19] 0.01283 [ 2 1 27 19]-0.01283 [ 3 1 27 11]-0.01283 +[ 2 1 6 11]-0.01283 [ 3 1 9 19] 0.01185 [ 2 1 9 11] 0.01185 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 768 symmetry allowed elements): 0.1150253363. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.47/ 31.92 seconds. +--executable xintprc finished with status 0 in 31.98 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.081266689699 a.u. + transposing abij + The total correlation energy is -0.096337718522 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.29135360E-01. + Largest element of DIIS residual : -0.29135360E-01. + transposing abij + The total correlation energy is -0.100831673047 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14858814E-01. + Largest element of DIIS residual : -0.51439133E-02. + transposing abij + The total correlation energy is -0.103830876864 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28632864E-02. + Largest element of DIIS residual : -0.33286142E-03. + transposing abij + The total correlation energy is -0.104273442958 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.27172933E-03. + Largest element of DIIS residual : -0.44937680E-04. + transposing abij + The total correlation energy is -0.104314678057 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.16218045E-04. + Largest element of DIIS residual : 0.90215192E-05. + transposing abij + The total correlation energy is -0.104311259543 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.12087598E-04. + Largest element of DIIS residual : 0.24900004E-05. + transposing abij + The total correlation energy is -0.104314548100 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.11570936E-05. + Largest element of DIIS residual : -0.11033998E-05. + transposing abij + The total correlation energy is -0.104314908526 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.54927958E-06. + Largest element of DIIS residual : 0.33516487E-06. + transposing abij + The total correlation energy is -0.104315024523 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.10887645E-06. + Largest element of DIIS residual : 0.70420470E-07. + transposing abij + The total correlation energy is -0.104315033299 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.15397362E-06. + Largest element of DIIS residual : 0.60646987E-07. + transposing abij + The total correlation energy is -0.104315059395 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.91507654E-07. + Largest element of DIIS residual : 0.23793247E-07. + transposing abij + The total correlation energy is -0.104315083017 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.48486399E-07. + Largest element of DIIS residual : -0.57390216E-08. + transposing abij + The total correlation energy is -0.104315073857 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.44035453E-07. + Largest element of DIIS residual : 0.36201861E-08. + transposing abij + The total correlation energy is -0.104315077775 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.15444174E-07. + Largest element of DIIS residual : 0.13540873E-08. + transposing abij + The total correlation energy is -0.104315079161 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.52155353E-08. + Largest element of DIIS residual : 0.53091340E-09. + transposing abij + The total correlation energy is -0.104315078963 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.48472253E-08. + Largest element of DIIS residual : -0.20223802E-09. + transposing abij + The total correlation energy is -0.104315079154 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.17102456E-08. + Largest element of DIIS residual : -0.12081539E-09. + transposing abij + The total correlation energy is -0.104315079295 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.24523226E-09. + Largest element of DIIS residual : -0.25671146E-10. + transposing abij + The total correlation energy is -0.104315079311 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.26533451E-09. + Largest element of DIIS residual : 0.16174682E-10. + transposing abij + The total correlation energy is -0.104315079325 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.22739995E-09. + Largest element of DIIS residual : -0.84221039E-11. + transposing abij + The total correlation energy is -0.104315079347 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.20865011E-09. + Largest element of DIIS residual : -0.20425072E-11. + transposing abij + The total correlation energy is -0.104315079339 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.10361751E-09. + Largest element of DIIS residual : -0.76773605E-12. + transposing abij + The total correlation energy is -0.104315079345 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.38054768E-11. + Largest element of DIIS residual : -0.32854002E-12. + Amplitude equations converged in 23iterations. + The total correlation energy is -0.104315079345 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.01561 [ 1 4 ] 0.01290 [ 1 9 ]-0.01119 +[ 1 5 ] 0.00665 [ 1 11 ] 0.00615 [ 1 12 ]-0.00273 +[ 3 24 ] 0.00029 [ 2 17 ] 0.00029 [ 3 20 ]-0.00025 +[ 2 13 ]-0.00025 [ 2 14 ]-0.00002 [ 3 21 ]-0.00002 +[ 2 15 ]-0.00001 [ 3 22 ]-0.00001 [ 2 18 ]-0.00001 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 23 symmetry allowed elements): 0.0249972889. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 28 8]-0.01349 [ 3 2 24 17]-0.01201 [ 2 1 39 30]-0.01105 +[ 3 1 42 30]-0.01105 [ 3 2 21 14]-0.00993 [ 3 2 24 14]-0.00914 +[ 3 2 21 17]-0.00914 [ 3 1 24 7]-0.00804 [ 2 1 17 7]-0.00804 +[ 3 2 27 8]-0.00782 [ 3 2 28 6]-0.00782 [ 3 2 29 10]-0.00774 +[ 2 1 14 7]-0.00748 [ 3 1 21 7]-0.00748 [ 2 1 38 30]-0.00734 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 329 symmetry allowed elements): 0.0476723214. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ] 0.02281 [ 1 3 ]-0.01461 [ 1 5 ]-0.01209 +[ 1 8 ]-0.01077 [ 1 2 ]-0.01065 [ 1 10 ] 0.00109 +[ 1 7 ] 0.00000 [ 1 9 ] 0.00000 [ 1 4 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 9 symmetry allowed elements): 0.0333270884. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.12613 [ 2 1 39 30]-0.02839 [ 3 1 42 30]-0.02839 +[ 2 1 8 11]-0.02752 [ 2 1 28 19]-0.02752 [ 3 1 28 11]-0.02752 +[ 3 1 8 19] 0.02752 [ 1 1 30 32]-0.02063 [ 1 1 32 30]-0.01866 +[ 2 1 38 30]-0.01832 [ 3 1 41 30]-0.01832 [ 2 1 30 39]-0.01822 +[ 3 1 30 42]-0.01822 [ 3 1 6 19] 0.01813 [ 2 1 27 19]-0.01813 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 768 symmetry allowed elements): 0.1766083562. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.081266689699 -73.175633578089 DIIS + 1 -0.096337718522 -73.190704606912 DIIS + 2 -0.100831673047 -73.195198561437 DIIS + 3 -0.103830876864 -73.198197765254 DIIS + 4 -0.104273442958 -73.198640331348 DIIS + 5 -0.104314678057 -73.198681566447 DIIS + 6 -0.104311259543 -73.198678147933 DIIS + 7 -0.104314548100 -73.198681436490 DIIS + 8 -0.104314908526 -73.198681796916 DIIS + 9 -0.104315024523 -73.198681912913 DIIS + 10 -0.104315033299 -73.198681921689 DIIS + 11 -0.104315059395 -73.198681947785 DIIS + 12 -0.104315083017 -73.198681971407 DIIS + 13 -0.104315073857 -73.198681962247 DIIS + 14 -0.104315077775 -73.198681966165 DIIS + 15 -0.104315079161 -73.198681967551 DIIS + 16 -0.104315078963 -73.198681967353 DIIS + 17 -0.104315079154 -73.198681967544 DIIS + 18 -0.104315079295 -73.198681967685 DIIS + 19 -0.104315079311 -73.198681967701 DIIS + 20 -0.104315079325 -73.198681967715 DIIS + 21 -0.104315079347 -73.198681967737 DIIS + 22 -0.104315079339 -73.198681967729 DIIS + 23 -0.104315079345 -73.198681967735 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -73.09436688838997 a.u. + The correlation energy is -0.10431507934524 a.u. + The total energy is -73.19868196773521 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.36/ 4.02 seconds. +--executable xvcc finished with status 0 in 4.10 seconds (walltime). + The final electronic energy is -73.198681967735212 a.u. + This computation required 47.66 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 09:02:51 EDT 2024 + diff --git a/O++/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt b/O++/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..caf0a7c --- /dev/null +++ b/O++/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt @@ -0,0 +1,996 @@ +Starting run at: Tue Mar 26 09:02:03 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra771 + Tue Mar 26 09:02:04 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+2 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-0-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 2 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 0, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 46 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 1.10 seconds. +--executable xjoda finished with status 0 in 1.22 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 2744 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17273 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 11540 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 29966 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 61523. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.10/ 0.10 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.13/ 0.16 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.34 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 46 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 11 + 2 8 + 3 8 + 4 3 + 5 8 + 6 3 + 7 3 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 0 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 139288 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -70.341258255905302 0.5870920258D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -72.889209926908094 0.4909849205D+01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -73.091668473012845 0.6817344487D+00 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -73.094283227845438 0.3246357455D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -73.094364696693887 0.1678738025D-01 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -73.094366862207210 0.1320061726D-02 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -73.094366888378829 0.2794579981D-03 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -73.094366888389473 0.3220586881D-05 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -73.094366888389800 0.2872876503D-06 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -73.094366888389715 0.3256042208D-07 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -73.094366888389786 0.3117649250D-08 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -73.094366888389857 0.3067016641D-09 + current occupation vector + 2 1 1 0 0 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -73.094366888389970 0.4354807140D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.3128570986 -607.1637092593 Ag Ag (1) + 2 2 -2.6634225246 -72.4754114730 Ag Ag (1) + 3 20 -2.0423841287 -55.5760975759 u B3u (3) + 4 12 -2.0423841287 -55.5760975759 u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 5 31 -1.2236011829 -33.2958809157 Au B1u (5) + 6 3 -0.4320751811 -11.7573634115 Ag Ag (1) + 7 21 -0.3354793154 -9.1288562752 u B3u (3) + 8 13 -0.3354793154 -9.1288562752 u B2u (2) + 9 32 -0.3254387359 -8.8556382145 Au B1u (5) + 10 4 -0.0848235928 -2.3081673054 Ag Ag (1) + 11 39 -0.0842834817 -2.2934701354 g B3g (6) + 12 42 -0.0842834817 -2.2934701354 g B2g (7) + 13 28 -0.0824661875 -2.2440190450 g B1g (4) + 14 5 -0.0824661875 -2.2440190450 g Ag (1) + 15 22 0.0733435046 1.9957782248 u B3u (3) + 16 14 0.0733435046 1.9957782248 u B2u (2) + 17 33 0.1049702068 2.8563845422 Au B1u (5) + 18 6 0.3441151154 9.3638483400 Ag Ag (1) + 19 29 1.0361580045 28.1952927233 g B1g (4) + 20 7 1.0361580045 28.1952927233 g Ag (1) + 21 43 1.0519062030 28.6238229914 g B2g (7) + 22 40 1.0519062030 28.6238229914 g B3g (6) + 23 8 1.0575424459 28.7771929559 Ag Ag (1) + 24 34 1.1154360363 30.3525576430 Au B1u (5) + 25 15 1.1177308489 30.4150026687 u B2u (2) + 26 23 1.1177308489 30.4150026687 u B3u (3) + 27 35 1.1246517869 30.6033309642 u B1u (5) + 28 45 1.1246517869 30.6033309642 u Au (8) + 29 16 1.1362966647 30.9202041994 u B2u (2) + 30 24 1.1362966647 30.9202041994 u B3u (3) + 31 25 2.7813517922 75.6844299885 u B3u (3) + 32 17 2.7813517922 75.6844299885 u B2u (2) + 33 36 2.8526578787 77.6247672460 Au B1u (5) + 34 37 5.1309980030 139.6215538839 Au B1u (5) + 35 18 5.1347042118 139.7224049533 u B2u (2) + 36 26 5.1347042118 139.7224049533 u B3u (3) + 37 38 5.1458534009 140.0257898130 u B1u (5) + 38 46 5.1458534009 140.0257898130 u Au (8) + 39 27 5.1645205950 140.5337499869 u B3u (3) + 40 19 5.1645205950 140.5337499869 u B2u (2) + 41 30 5.5114736096 149.9748214907 g B1g (4) + 42 9 5.5114736096 149.9748214907 g Ag (1) + 43 41 5.5251417415 150.3467502685 g B3g (6) + 44 44 5.5251417415 150.3467502685 g B2g (7) + 45 10 5.5298350086 150.4744605574 Ag Ag (1) + 46 11 6.9607739690 189.4122892310 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -22.2091508124 -604.3417177456 Ag Ag (1) + 2 2 -2.2976471897 -62.5221585981 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 31 -1.1297213862 -30.7412817754 Au B1u (5) + 4 20 -1.0369340249 -28.2164093111 u B3u (3) + 5 12 -1.0369340249 -28.2164093111 u B2u (2) + 6 3 -0.4180322214 -11.3752350509 Ag Ag (1) + 7 32 -0.3199594111 -8.7065382089 Au B1u (5) + 8 13 -0.3083118732 -8.3895925873 u B2u (2) + 9 21 -0.3083118732 -8.3895925873 u B3u (3) + 10 4 -0.0721836369 -1.9642166199 Ag Ag (1) + 11 42 -0.0670740405 -1.8251774333 g B2g (7) + 12 39 -0.0670740405 -1.8251774333 g B3g (6) + 13 5 -0.0522161476 -1.4208736127 g Ag (1) + 14 28 -0.0522161476 -1.4208736127 g B1g (4) + 15 33 0.1219038902 3.3171734930 Au B1u (5) + 16 22 0.1546727587 4.2088597395 u B3u (3) + 17 14 0.1546727587 4.2088597395 u B2u (2) + 18 6 0.4001903892 10.8897341131 Ag Ag (1) + 19 7 1.1164493583 30.3801315356 Ag Ag (1) + 20 34 1.1279120648 30.6920476376 Au B1u (5) + 21 43 1.1311900029 30.7812448683 g B2g (7) + 22 40 1.1311900029 30.7812448683 g B3g (6) + 23 15 1.1316366189 30.7933979069 u B2u (2) + 24 23 1.1316366189 30.7933979069 u B3u (3) + 25 35 1.1428509894 31.0985564412 u B1u (5) + 26 45 1.1428509894 31.0985564412 u Au (8) + 27 16 1.1617366755 31.6124620858 u B2u (2) + 28 24 1.1617366755 31.6124620858 u B3u (3) + 29 8 1.1749479911 31.9719602622 g Ag (1) + 30 29 1.1749479911 31.9719602622 g B1g (4) + 31 36 2.8973636587 78.8412733650 Au B1u (5) + 32 25 2.9792592811 81.0697665450 u B3u (3) + 33 17 2.9792592811 81.0697665450 u B2u (2) + 34 37 5.1848384609 141.0866272275 Au B1u (5) + 35 18 5.1946574939 141.3538166989 u B2u (2) + 36 26 5.1946574939 141.3538166989 u B3u (3) + 37 38 5.2243059454 142.1605920799 u B1u (5) + 38 46 5.2243059454 142.1605920799 u Au (8) + 39 27 5.2744539557 143.5251888133 u B3u (3) + 40 19 5.2744539557 143.5251888133 u B2u (2) + 41 9 5.6269996795 153.1184456710 Ag Ag (1) + 42 41 5.6533130100 153.8344677943 g B3g (6) + 43 44 5.6533130100 153.8344677943 g B2g (7) + 44 30 5.7320333990 155.9765584822 g B1g (4) + 45 10 5.7320333990 155.9765584822 g Ag (1) + 46 11 7.0550831138 191.9785715292 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.91/ 0.37 seconds. +--executable xvscf finished with status 0 in 0.45 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 45 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 45 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 2744 AO integrals were read. + 3607 MO integrals (Spin case AAAA) were written to HF2AA. + 3607 MO integrals (Spin case BBBB) were written to HF2BB. + 7030 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 11540 AO integrals were read. + 13413 MO integrals (Spin case AAAA) were written to HF2AA. + 13413 MO integrals (Spin case BBBB) were written to HF2BB. + 26826 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17273 AO integrals were read. + 20871 MO integrals (Spin case AAAA) were written to HF2AA. + 20871 MO integrals (Spin case BBBB) were written to HF2BB. + 40891 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 29966 AO integrals were read. + 31962 MO integrals (Spin case AAAA) were written to HF2AA. + 31962 MO integrals (Spin case BBBB) were written to HF2BB. + 63924 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.6634225 1 24 2.7813518 3 + 2 -2.0423841 2 25 5.1347042 3 + 3 -2.0423841 3 26 5.1645206 3 + 4 -0.4320752 1 27 -0.0824662 4 + 5 -0.0848236 1 28 1.0361580 4 + 6 -0.0824662 1 29 5.5114736 4 + 7 0.3441151 1 30 -1.2236012 5 + 8 1.0361580 1 31 -0.3254387 5 + 9 1.0575424 1 32 0.1049702 5 + 10 5.5114736 1 33 1.1154360 5 + 11 5.5298350 1 34 1.1246518 5 + 12 6.9607740 1 35 2.8526579 5 + 13 -0.3354793 2 36 5.1309980 5 + 14 0.0733435 2 37 5.1458534 5 + 15 1.1177308 2 38 -0.0842835 6 + 16 1.1362967 2 39 1.0519062 6 + 17 2.7813518 2 40 5.5251417 6 + 18 5.1347042 2 41 -0.0842835 7 + 19 5.1645206 2 42 1.0519062 7 + 20 -0.3354793 3 43 5.5251417 7 + 21 0.0733435 3 44 1.1246518 8 + 22 1.1177308 3 45 5.1458534 8 + 23 1.1362967 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.2976472 1 24 2.9792593 3 + 2 -0.4180322 1 25 5.1946575 3 + 3 -0.0721836 1 26 5.2744540 3 + 4 -0.0522161 1 27 -0.0522161 4 + 5 0.4001904 1 28 1.1749480 4 + 6 1.1164494 1 29 5.7320334 4 + 7 1.1749480 1 30 -1.1297214 5 + 8 5.6269997 1 31 -0.3199594 5 + 9 5.7320334 1 32 0.1219039 5 + 10 7.0550831 1 33 1.1279121 5 + 11 -1.0369340 2 34 1.1428510 5 + 12 -0.3083119 2 35 2.8973637 5 + 13 0.1546728 2 36 5.1848385 5 + 14 1.1316366 2 37 5.2243059 5 + 15 1.1617367 2 38 -0.0670740 6 + 16 2.9792593 2 39 1.1311900 6 + 17 5.1946575 2 40 5.6533130 6 + 18 5.2744540 2 41 -0.0670740 7 + 19 -1.0369340 3 42 1.1311900 7 + 20 -0.3083119 3 43 5.6533130 7 + 21 0.1546728 3 44 1.1428510 8 + 22 1.1316366 3 45 5.2243059 8 + 23 1.1617367 3 +------------------------------------------------------------------------ + -2.66342252459709 -2.04238412869314 -2.04238412869315 + -0.432075181136409 -8.482359281167062E-002 -8.246618747923277E-002 + 0.344115115439949 1.03615800449424 1.05754244585463 + 5.51147360963124 5.52983500858607 6.96077396899344 + -0.335479315438341 7.334350464380145E-002 1.11773084894670 + 1.13629666470297 2.78135179222411 5.13470421181681 + 5.16452059497037 -0.335479315438341 7.334350464380097E-002 + 1.11773084894670 1.13629666470297 2.78135179222406 + 5.13470421181684 5.16452059497037 -8.246618747923283E-002 + 1.03615800449424 5.51147360963124 -1.22360118286782 + -0.325438735851338 0.104970206776537 1.11543603633737 + 1.12465178687801 2.85265787868584 5.13099800298748 + 5.14585340093341 -8.428348172173515E-002 1.05190620302643 + 5.52514174154527 -8.428348172173490E-002 1.05190620302643 + 5.52514174154527 1.12465178687801 5.14585340093343 + -2.29764718974514 -0.418032221431616 -7.218363693814281E-002 + -5.221614762650797E-002 0.400190389183666 1.11644935830674 + 1.17494799114876 5.62699967951691 5.73203339901495 + 7.05508311382811 -1.03693402486643 -0.308311873159454 + 0.154672758735857 1.13163661892059 1.16173667546116 + 2.97925928106113 5.19465749392437 5.27445395566745 + -1.03693402486644 -0.308311873159453 0.154672758735854 + 1.13163661892060 1.16173667546116 2.97925928106109 + 5.19465749392440 5.27445395566745 -5.221614762650564E-002 + 1.17494799114876 5.73203339901495 -1.12972138621235 + -0.319959411139217 0.121903890156738 1.12791206483128 + 1.14285098938403 2.89736365866080 5.18483846093336 + 5.22430594542590 -6.707404053821517E-002 1.13119000294287 + 5.65331300996094 -6.707404053821570E-002 1.13119000294287 + 5.65331300996094 1.14285098938403 5.22430594542591 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 1.59 seconds. +--executable xvtran finished with status 0 in 1.67 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 52994 + PPPH 14791 + PPHH 1132 + PHPH 803 + PHHH 124 + HHHH 9 + + TOTAL 69853 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 63681 + PPPH 5814 + PPHH 174 + PHPH 174 + PHHH 9 + HHHH 1 + + TOTAL 69853 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 115208 + PPPH1H 16262 + PPPH2H 5313 + PPHH 768 + PHPH1P 158 + PHPH2P 890 + PHHH1P 23 + PHHH2P 46 + HHHH 3 + + TOTAL 138671 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -73.094366888390 a.u. + E2(AA) = -0.013300090360 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.063419292099 a.u. + E2(SINGLE) = -0.004492538841 a.u. + E2(TOT) = -0.076719382459 a.u. + Total MP2 energy = -73.175578809690 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 28 8]-0.01268 [ 3 1 42 30]-0.01103 [ 2 1 39 30]-0.01103 +[ 3 2 24 17]-0.01047 [ 3 2 21 14]-0.00811 [ 3 2 24 14]-0.00757 +[ 3 2 21 17]-0.00757 [ 3 2 29 10]-0.00744 [ 3 2 27 8]-0.00738 +[ 3 2 28 6]-0.00738 [ 3 1 24 7]-0.00707 [ 2 1 17 7]-0.00707 +[ 3 2 28 10]-0.00691 [ 3 2 29 8]-0.00691 [ 2 1 38 30]-0.00685 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 329 symmetry allowed elements): 0.0433254477. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.06565 [ 3 1 42 30]-0.02157 [ 2 1 39 30]-0.02157 +[ 2 1 8 11]-0.02114 [ 3 1 28 11]-0.02114 [ 2 1 28 19]-0.02114 +[ 3 1 8 19] 0.02114 [ 2 1 38 30]-0.01285 [ 3 1 41 30]-0.01285 +[ 3 1 6 19] 0.01283 [ 2 1 27 19]-0.01283 [ 3 1 27 11]-0.01283 +[ 2 1 6 11]-0.01283 [ 3 1 9 19] 0.01185 [ 2 1 9 11] 0.01185 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 768 symmetry allowed elements): 0.1150253363. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.51/ 84.73 seconds. +--executable xintprc finished with status 0 in 84.79 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.081266689699 a.u. + The total correlation energy is -0.095587588515 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.28068201E-01. + Largest element of DIIS residual : -0.28068201E-01. + The total correlation energy is -0.099660722145 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13924356E-01. + Largest element of DIIS residual : -0.47249512E-02. + The total correlation energy is -0.102285406338 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.26686372E-02. + Largest element of DIIS residual : -0.31638477E-03. + The total correlation energy is -0.102666129007 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.17993916E-03. + Largest element of DIIS residual : -0.43413296E-04. + The total correlation energy is -0.102674918439 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.14740762E-04. + Largest element of DIIS residual : 0.80365263E-05. + The total correlation energy is -0.102672910244 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.36902115E-05. + Largest element of DIIS residual : 0.21898689E-05. + The total correlation energy is -0.102673620837 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.10741942E-05. + Largest element of DIIS residual : 0.54362177E-06. + The total correlation energy is -0.102673602551 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.23155283E-06. + Largest element of DIIS residual : 0.41250720E-07. + The total correlation energy is -0.102673573654 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.18772972E-07. + Largest element of DIIS residual : 0.10004689E-07. + The total correlation energy is -0.102673577412 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.31177172E-08. + Largest element of DIIS residual : -0.19952202E-08. + The total correlation energy is -0.102673577949 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.12683504E-08. + Largest element of DIIS residual : 0.75633701E-09. + The total correlation energy is -0.102673577814 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.36715363E-09. + Largest element of DIIS residual : 0.54039868E-10. + The total correlation energy is -0.102673577752 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.20949520E-10. + Largest element of DIIS residual : -0.16859877E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.102673577747 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ] 0.01541 [ 1 4 ] 0.01270 [ 1 9 ]-0.01109 +[ 1 5 ] 0.00654 [ 1 11 ] 0.00616 [ 1 12 ]-0.00272 +[ 3 24 ] 0.00038 [ 2 17 ] 0.00038 [ 3 20 ]-0.00017 +[ 2 13 ]-0.00017 [ 3 21 ] 0.00009 [ 2 14 ] 0.00009 +[ 2 15 ]-0.00009 [ 3 22 ]-0.00009 [ 3 25 ] 0.00003 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 23 symmetry allowed elements): 0.0247006743. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 28 8]-0.01323 [ 3 2 24 17]-0.01194 [ 2 1 39 30]-0.01070 +[ 3 1 42 30]-0.01070 [ 3 2 21 14]-0.00972 [ 3 2 24 14]-0.00906 +[ 3 2 21 17]-0.00906 [ 3 1 24 7]-0.00797 [ 2 1 17 7]-0.00797 +[ 3 2 29 10]-0.00769 [ 3 2 27 8]-0.00762 [ 3 2 28 6]-0.00762 +[ 2 1 14 7]-0.00734 [ 3 1 21 7]-0.00734 [ 3 2 29 8]-0.00722 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 329 symmetry allowed elements): 0.0468141143. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 6 ] 0.02276 [ 1 3 ]-0.01459 [ 1 5 ]-0.01215 +[ 1 8 ]-0.01073 [ 1 2 ]-0.01070 [ 1 10 ] 0.00109 +[ 1 7 ] 0.00000 [ 1 9 ] 0.00000 [ 1 4 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 9 symmetry allowed elements): 0.0333040272. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 1 1 30 30]-0.12238 [ 2 1 39 30]-0.02788 [ 3 1 42 30]-0.02788 +[ 2 1 8 11]-0.02707 [ 2 1 28 19]-0.02707 [ 3 1 28 11]-0.02707 +[ 3 1 8 19] 0.02707 [ 1 1 30 32]-0.02005 [ 1 1 32 30]-0.01824 +[ 2 1 30 39]-0.01818 [ 3 1 30 42]-0.01818 [ 2 1 38 30]-0.01784 +[ 3 1 41 30]-0.01784 [ 3 1 6 19] 0.01768 [ 2 1 27 19]-0.01768 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 768 symmetry allowed elements): 0.1726031704. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.081266689699 -73.175633578089 DIIS + 1 -0.095587588515 -73.189954476905 DIIS + 2 -0.099660722145 -73.194027610535 DIIS + 3 -0.102285406338 -73.196652294727 DIIS + 4 -0.102666129007 -73.197033017397 DIIS + 5 -0.102674918439 -73.197041806829 DIIS + 6 -0.102672910244 -73.197039798633 DIIS + 7 -0.102673620837 -73.197040509227 DIIS + 8 -0.102673602551 -73.197040490941 DIIS + 9 -0.102673573654 -73.197040462044 DIIS + 10 -0.102673577412 -73.197040465802 DIIS + 11 -0.102673577949 -73.197040466339 DIIS + 12 -0.102673577814 -73.197040466204 DIIS + 13 -0.102673577747 -73.197040466137 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000025385808467 + @TRPS2-I, E4ST B 0.000005532257850 + E(CCSD) = -73.197040466137 + E(CCSD(T)) = -73.198433351777 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 0.10 seconds. +--executable xvcc finished with status 0 in 0.20 seconds (walltime). + The final electronic energy is -73.198433351776643 a.u. + This computation required 88.81 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 26 09:03:32 EDT 2024 + diff --git a/O++/summary.txt b/O++/summary.txt new file mode 100644 index 0000000..d87b7f7 --- /dev/null +++ b/O++/summary.txt @@ -0,0 +1,85 @@ +The following energies are obtained with CFOUR (2024.03.26) + +aCVDZ-EMSL +ROHF-CCSD(T) -73.079258110737896 +ROHF-CCSDT -73.079258110737896 +CCSD -73.203108328381 +CCSD(T) -73.203958966324 +CCSDT -73.20412833314860 + +aCVTZ-EMSL +ROHF-CCSD(T) -73.094746923273519 +ROHF-CCSDT -73.094746923273519 +CCSD -73.251457547656 +CCSD(T) -73.253194184384 +CCSDT -73.25345015030007 +E(X) [CCSDT] -00.169500372101829 +E(CBS) [CCSDT] -73.264247295375349 + +aCVQZ-EMSL +ROHF-CCSD(T) -73.098992355517453 +ROHF-CCSDT -73.098992355517453 +CCSD -73.265508239799 +CCSD(T) -73.267462703690 +CCSDT -73.26770323738685 +E(X) [CCSDT] -00.174472115840816 +E(CBS) [CCSDT] -73.273464471358266 + +aCV5Z-EMSL +ROHF-CCSD(T) -73.100086500915666 +ROHF-CCSDT -73.100086500915666 +CCSD -73.269616504845 +CCSD(T) -73.271644026960 +CCSDT -73.27187238420218 +E(X) [CCSDT] -00.174383758578652 +E(CBS) [CCSDT] -73.274470259494322 + +aCV6Z-MOLP +ROHF-CCSD(T) -73.100234241937187 +ROHF-CCSDT -73.100234241937187 +CCSD -73.270891338389 +CCSD(T) -73.272941881068 +CCSDT -73.27316411860754 + +aVDZ-EMSL +ROHF-CCSD(T) -73.077702397495031 +ROHF-CCSDT -73.077702397495031 +CCSD -73.162337953188 +CCSD(T) -73.163045875618 +CCSDT -73.16321286550192 + +aVTZ-EMSL +ROHF-CCSD(T) -73.094366888389970 +ROHF-CCSDT -73.094366888389970 +CCSD -73.197040466137 +CCSD(T) -73.198433351777 +CCSDT -73.19868196773521 +E(X) [CCSDT] -00.110316205139711 +E(CBS) [CCSDT] -73.204683093529681 + +aVQZ-EMSL +ROHF-CCSD(T) -73.098929574515992 +ROHF-CCSDT -73.098929574515992 +CCSD -73.207830575935 +CCSD(T) -73.209422120454 +CCSDT -73.20965627212074 +E(X) [CCSDT] -00.114417755450814 +E(CBS) [CCSDT] -73.213347329966804 + +aV5Z-EMSL +ROHF-CCSD(T) -73.100065142939883 +ROHF-CCSDT -73.100065142939883 +CCSD -73.211095912538 +CCSD(T) -73.212768393992 +CCSDT -73.21298971543064 +E(X) [CCSDT] -00.114781418744461 +E(CBS) [CCSDT] -73.214846561684341 + +aV6Z-EMSL +ROHF-CCSD(T) -73.100227013614173 +ROHF-CCSDT -73.100227013614173 +CCSD -73.212024931335 +CCSD(T) -73.213722808599 +CCSDT -73.21393661128820 +E(X) [CCSDT] -00.114588754968422 +E(CBS) [CCSDT] -73.214815768582592 diff --git a/O+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt b/O+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..cd13a69 --- /dev/null +++ b/O+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDT.txt @@ -0,0 +1,1733 @@ +Starting run at: Tue Mar 19 11:08:57 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra766 + Tue Mar 19 11:08:58 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 181 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 2.33 seconds. +--executable xjoda finished with status 0 in 2.45 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 6 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 19 11 + 164200.000000000 2.600000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 24590.0000000000 2.050000000000000E-004 -4.600000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5592.00000000000 1.076000000000000E-003 -2.440000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1582.00000000000 4.522000000000000E-003 -1.031000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 516.100000000000 1.610800000000000E-002 -3.688000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 187.200000000000 4.908500000000000E-002 -1.151400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 73.9300000000000 0.124857000000000 -3.043500000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 31.2200000000000 0.251686000000000 -6.814700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 13.8100000000000 0.362420000000000 -0.120368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 6.25600000000000 0.279051000000000 -0.148260000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.77600000000000 6.355200000000000E-002 9.905000000000001E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.13800000000000 1.063000000000000E-003 0.384286000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.460000000000000 1.144000000000000E-003 0.536805000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.182900000000000 -4.000000000000000E-005 0.202687000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.6450000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 35.8740000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 82.2590000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 188.620000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 6.550000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 13 10 + 195.500000000000 9.180000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 46.1600000000000 7.388000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 14.5800000000000 3.495800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.29600000000000 0.115431000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.09400000000000 0.256803000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.847100000000000 0.373938000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.336800000000000 0.343447000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 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0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 225.630000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.460000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 5.87900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.30700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 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0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.131000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 4.01600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.55400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.601000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 17.3540000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 65.5460000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 48.5780000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.07/ 0.07 SECONDS. + @TWOEL-I, 356509 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 3168126 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1820398 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 7393486 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 12738519. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 33.92/ 33.94 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 34.01/ 34.04 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 34.13 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 181 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 39 + 2 28 + 3 28 + 4 16 + 5 28 + 6 16 + 7 16 + 8 10 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2018302 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 15 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.173100659900527 0.9200624681D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.165201606745711 0.9117394115D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.123599554866999 0.1890198161D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.344748944275963 0.9132223666D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.372176538898316 0.1940821180D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372398942321027 0.1947697443D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372455882316274 0.4965272958D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372456866347335 0.1146293750D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372457387896887 0.4641209632D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372457388425872 0.2044920506D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372457388429254 0.1339746932D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372457388429453 0.7375837163D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372457388429524 0.4331601744D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -74.372457388429666 0.1441835540D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -74.372457388429339 0.2842769076D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -74.372457388429481 0.1461746280D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -74.372457388429609 0.6143505704D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 18 -74.372457388429524 0.2848843383D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 19 -74.372457388429666 0.4830207345D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 20 -74.372457388429368 0.4971754120D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 21 -74.372457388429410 0.4152416189D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 22 -74.372457388429353 0.8205196522D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 23 -74.372457388429510 0.7887901443D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 24 -74.372457388429467 0.1079041301D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 25 -74.372457388429311 0.3449598385D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 26 -74.372457388429467 0.2468023563D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.372457388429382 0.3624012201D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4115587357 -582.6381339499 Ag Ag (1) + 2 2 -2.0585372772 -56.0156470922 Ag Ag (1) + 3 112 -1.3269150156 -36.1071932298 T1u B1u (5) + 4 40 -1.3269150156 -36.1071932298 T1u B2u (2) + 5 68 -1.3269150156 -36.1071932298 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1391519911 -3.7865181807 Ag Ag (1) + 7 69 -0.0927292997 -2.5232925270 T1u B3u (3) + 8 113 -0.0927292997 -2.5232925270 T1u B1u (5) + 9 41 -0.0927292997 -2.5232925270 T1u B2u (2) + 10 140 0.1188539235 3.2341796812 Hg B3g (6) + 11 4 0.1188539235 3.2341796812 Hg Ag (1) + 12 96 0.1188539235 3.2341796812 Hg B1g (4) + 13 5 0.1188539235 3.2341796812 Hg Ag (1) + 14 156 0.1188539235 3.2341796812 Hg B2g (7) + 15 70 0.1752094872 4.7676925313 T1u B3u (3) + 16 42 0.1752094872 4.7676925313 T1u B2u (2) + 17 114 0.1752094872 4.7676925313 T1u B1u (5) + 18 6 0.3580058978 9.7418357445 Ag Ag (1) + 19 43 0.6499760394 17.6867472077 u B2u (2) + 20 115 0.6499760394 17.6867472077 u B1u (5) + 21 71 0.6499760394 17.6867472077 u B3u (3) + 22 116 0.6499760394 17.6867472077 u B1u (5) + 23 44 0.6499760394 17.6867472077 u B2u (2) + 24 72 0.6499760394 17.6867472077 u B3u (3) + 25 172 0.6499760394 17.6867472077 u Au (8) + 26 157 0.8149384903 22.1756037081 Hg B2g (7) + 27 141 0.8149384903 22.1756037082 Hg B3g (6) + 28 97 0.8149384903 22.1756037082 Hg B1g (4) + 29 7 0.8149384903 22.1756037082 Hg Ag (1) + 30 8 0.8149384903 22.1756037082 Hg Ag (1) + 31 73 1.1478650460 31.2349958571 T1u B3u (3) + 32 45 1.1478650460 31.2349958571 T1u B2u (2) + 33 117 1.1478650460 31.2349958571 T1u B1u (5) + 34 158 2.1889793968 59.5651576197 g B2g (7) + 35 9 2.1889793968 59.5651576197 g Ag (1) + 36 10 2.1889793968 59.5651576197 g Ag (1) + 37 142 2.1889793968 59.5651576197 g B3g (6) + 38 98 2.1889793968 59.5651576197 g B1g (4) + 39 99 2.1889793968 59.5651576197 g B1g (4) + 40 11 2.1889793968 59.5651576197 g Ag (1) + 41 159 2.1889793968 59.5651576197 g B2g (7) + 42 143 2.1889793968 59.5651576197 g B3g (6) + 43 12 2.2541614421 61.3388512469 Ag Ag (1) + 44 46 2.3856606295 64.9171260525 u B2u (2) + 45 47 2.3856606295 64.9171260525 u B2u (2) + 46 74 2.3856606295 64.9171260525 u B3u (3) + 47 118 2.3856606295 64.9171260525 u B1u (5) + 48 75 2.3856606295 64.9171260525 u B3u (3) + 49 119 2.3856606295 64.9171260525 u B1u (5) + 50 173 2.3856606295 64.9171260525 u Au (8) + 51 160 2.6445900001 71.9629524287 Hg B2g (7) + 52 13 2.6445900001 71.9629524287 Hg Ag (1) + 53 14 2.6445900001 71.9629524287 Hg Ag (1) + 54 144 2.6445900001 71.9629524287 Hg B3g (6) + 55 100 2.6445900001 71.9629524287 Hg B1g (4) + 56 76 4.1235628369 112.2078493283 T1u B3u (3) + 57 120 4.1235628369 112.2078493283 T1u B1u (5) + 58 48 4.1235628369 112.2078493283 T1u B2u (2) + 59 77 5.6614642357 154.0562739236 B3u (3) + 60 78 5.6614642357 154.0562739236 B3u (3) + 61 49 5.6614642357 154.0562739236 B2u (2) + 62 50 5.6614642357 154.0562739236 B2u (2) + 63 79 5.6614642357 154.0562739236 B3u (3) + 64 51 5.6614642357 154.0562739236 B2u (2) + 65 174 5.6614642357 154.0562739236 Au (8) + 66 121 5.6614642357 154.0562739236 B1u (5) + 67 122 5.6614642357 154.0562739236 B1u (5) + 68 175 5.6614642357 154.0562739236 Au (8) + 69 123 5.6614642357 154.0562739236 B1u (5) + 70 101 6.4795863692 176.3185089667 g B1g (4) + 71 15 6.4795863692 176.3185089667 g Ag (1) + 72 16 6.4795863692 176.3185089667 g Ag (1) + 73 161 6.4795863692 176.3185089667 g B2g (7) + 74 102 6.4795863692 176.3185089667 g B1g (4) + 75 145 6.4795863692 176.3185089667 g B3g (6) + 76 162 6.4795863692 176.3185089667 g B2g (7) + 77 146 6.4795863692 176.3185089667 g B3g (6) + 78 17 6.4795863692 176.3185089667 g Ag (1) + 79 52 6.7333003711 183.2224179451 u B2u (2) + 80 80 6.7333003711 183.2224179451 u B3u (3) + 81 124 6.7333003711 183.2224179451 u B1u (5) + 82 53 6.7333003711 183.2224179451 u B2u (2) + 83 176 6.7333003711 183.2224179451 u Au (8) + 84 81 6.7333003711 183.2224179451 u B3u (3) + 85 125 6.7333003711 183.2224179451 u B1u (5) + 86 103 7.5409735014 205.2003211553 Hg B1g (4) + 87 147 7.5409735014 205.2003211553 Hg B3g (6) + 88 18 7.5409735014 205.2003211553 Hg Ag (1) + 89 163 7.5409735014 205.2003211553 Hg B2g (7) + 90 19 7.5409735014 205.2003211553 Hg Ag (1) + 91 20 8.5218118002 231.8902881589 Ag Ag (1) + 92 82 12.5828219480 342.3959922805 T1u B3u (3) + 93 54 12.5828219480 342.3959922805 T1u B2u (2) + 94 126 12.5828219480 342.3959922805 T1u B1u (5) + 95 55 15.5575778797 423.3432164611 B2u (2) + 96 177 15.5575778797 423.3432164611 Au (8) + 97 56 15.5575778797 423.3432164611 B2u (2) + 98 127 15.5575778797 423.3432164611 B1u (5) + 99 83 15.5575778797 423.3432164611 B3u (3) + 100 84 15.5575778797 423.3432164611 B3u (3) + 101 178 15.5575778797 423.3432164611 Au (8) + 102 57 15.5575778797 423.3432164611 B2u (2) + 103 85 15.5575778797 423.3432164611 B3u (3) + 104 128 15.5575778797 423.3432164611 B1u (5) + 105 129 15.5575778797 423.3432164611 B1u (5) + 106 130 18.3528276725 499.4058302717 u B1u (5) + 107 86 18.3528276725 499.4058302717 u B3u (3) + 108 131 18.3528276725 499.4058302717 u B1u (5) + 109 179 18.3528276725 499.4058302717 u Au (8) + 110 58 18.3528276725 499.4058302717 u B2u (2) + 111 59 18.3528276725 499.4058302717 u B2u (2) + 112 87 18.3528276725 499.4058302717 u B3u (3) + 113 21 18.3546790675 499.4562092898 g Ag (1) + 114 104 18.3546790675 499.4562092898 g B1g (4) + 115 164 18.3546790675 499.4562092898 g B2g (7) + 116 105 18.3546790675 499.4562092898 g B1g (4) + 117 148 18.3546790675 499.4562092898 g B3g (6) + 118 165 18.3546790675 499.4562092898 g B2g (7) + 119 149 18.3546790675 499.4562092898 g B3g (6) + 120 22 18.3546790675 499.4562092898 g Ag (1) + 121 23 18.3546790675 499.4562092898 g Ag (1) + 122 166 20.8124511665 566.3355881857 Hg B2g (7) + 123 24 20.8124511665 566.3355881857 Hg Ag (1) + 124 150 20.8124511665 566.3355881857 Hg B3g (6) + 125 106 20.8124511665 566.3355881857 Hg B1g (4) + 126 25 20.8124511665 566.3355881858 Hg Ag (1) + 127 26 27.3898922960 745.3168605501 Ag Ag (1) + 128 60 37.1205410935 1010.1012757095 T1u B2u (2) + 129 88 37.1205410935 1010.1012757096 T1u B3u (3) + 130 132 37.1205410935 1010.1012757096 T1u B1u (5) + 131 107 60.1740253643 1637.4184749102 Hg B1g (4) + 132 151 60.1740253643 1637.4184749102 Hg B3g (6) + 133 27 60.1740253643 1637.4184749102 Hg Ag (1) + 134 167 60.1740253643 1637.4184749102 Hg B2g (7) + 135 28 60.1740253643 1637.4184749102 Hg Ag (1) + 136 133 70.9902505029 1931.7429240970 u B1u (5) + 137 61 70.9902505029 1931.7429240970 u B2u (2) + 138 134 70.9902505029 1931.7429240970 u B1u (5) + 139 89 70.9902505029 1931.7429240970 u B3u (3) + 140 62 70.9902505029 1931.7429240970 u B2u (2) + 141 90 70.9902505029 1931.7429240970 u B3u (3) + 142 180 70.9902505029 1931.7429240970 u Au (8) + 143 29 80.1161730123 2180.0719003793 Ag Ag (1) + 144 135 106.4026376594 2895.3629681225 T1u B1u (5) + 145 91 106.4026376594 2895.3629681225 T1u B3u (3) + 146 63 106.4026376595 2895.3629681226 T1u B2u (2) + 147 168 180.3559653291 4907.7353210475 Hg B2g (7) + 148 30 180.3559653291 4907.7353210475 Hg Ag (1) + 149 108 180.3559653291 4907.7353210475 Hg B1g (4) + 150 152 180.3559653291 4907.7353210475 Hg B3g (6) + 151 31 180.3559653291 4907.7353210475 Hg Ag (1) + 152 32 217.9033384469 5929.4512866190 Ag Ag (1) + 153 33 244.9521480582 6665.4868154649 g Ag (1) + 154 34 244.9521480582 6665.4868154649 g Ag (1) + 155 109 244.9521480582 6665.4868154649 g B1g (4) + 156 153 244.9521480582 6665.4868154650 g B3g (6) + 157 154 244.9521480582 6665.4868154650 g Ag (6) + 158 35 244.9521480582 6665.4868154650 g B3g (1) + 159 169 244.9521480582 6665.4868154650 g B2g (7) + 160 110 244.9521480582 6665.4868154650 g B1g (4) + 161 170 244.9521480582 6665.4868154650 g B2g (7) + 162 92 290.6823454398 7909.8687493741 u B3u (3) + 163 181 290.6823454398 7909.8687493741 u Au (8) + 164 136 290.6823454398 7909.8687493741 u B1u (5) + 165 93 290.6823454398 7909.8687493741 u B3u (3) + 166 64 290.6823454398 7909.8687493741 u B2u (2) + 167 137 290.6823454398 7909.8687493741 u B1u (5) + 168 65 290.6823454398 7909.8687493741 u B2u (2) + 169 66 297.6104893929 8098.3931307323 T1u B2u (2) + 170 94 297.6104893929 8098.3931307323 T1u B3u (3) + 171 138 297.6104893929 8098.3931307324 T1u B1u (5) + 172 36 555.7062303246 15121.5352911310 Hg Ag (1) + 173 171 555.7062303246 15121.5352911310 Hg B2g (7) + 174 111 555.7062303246 15121.5352911311 Hg B1g (4) + 175 155 555.7062303246 15121.5352911311 Hg B3g (6) + 176 37 555.7062303246 15121.5352911311 Hg Ag (1) + 177 38 581.4651265567 15822.4704924625 Ag Ag (1) + 178 95 836.3440250718 22758.0779205280 T1u B3u (3) + 179 67 836.3440250718 22758.0779205280 T1u B2u (2) + 180 139 836.3440250718 22758.0779205280 T1u B1u (5) + 181 39 2066.9713982451 56245.1511944812 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815888590 -579.1014738031 Ag Ag (1) + 2 2 -1.5426228960 -41.9769030643 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 112 -0.3832006442 -10.4274196476 T1u B1u (5) + 4 68 -0.3832006442 -10.4274196476 T1u B3u (3) + 5 40 -0.3832006442 -10.4274196476 T1u B2u (2) + 6 3 -0.1247246296 -3.3939297160 Ag Ag (1) + 7 113 -0.0729341811 -1.9846399638 T1u B1u (5) + 8 41 -0.0729341811 -1.9846399638 T1u B2u (2) + 9 69 -0.0729341811 -1.9846399638 T1u B3u (3) + 10 140 0.1303568250 3.5471895427 Hg B3g (6) + 11 4 0.1303568250 3.5471895427 Hg Ag (1) + 12 5 0.1303568250 3.5471895427 Hg Ag (1) + 13 156 0.1303568250 3.5471895427 Hg B2g (7) + 14 96 0.1303568250 3.5471895427 Hg B1g (4) + 15 114 0.2390240343 6.5041746387 T1u B1u (5) + 16 70 0.2390240343 6.5041746387 T1u B3u (3) + 17 42 0.2390240343 6.5041746387 T1u B2u (2) + 18 6 0.4049905462 11.0203530247 Ag Ag (1) + 19 71 0.6560050426 17.8508047258 u B3u (3) + 20 43 0.6560050426 17.8508047258 u B2u (2) + 21 72 0.6560050426 17.8508047258 u B3u (3) + 22 115 0.6560050426 17.8508047258 u B1u (5) + 23 44 0.6560050426 17.8508047258 u B2u (2) + 24 116 0.6560050426 17.8508047258 u B1u (5) + 25 172 0.6560050426 17.8508047259 u Au (8) + 26 157 0.8936545793 24.3175773844 Hg B2g (7) + 27 141 0.8936545793 24.3175773844 Hg B3g (6) + 28 7 0.8936545793 24.3175773844 Hg Ag (1) + 29 8 0.8936545793 24.3175773844 Hg Ag (1) + 30 97 0.8936545793 24.3175773844 Hg B1g (4) + 31 117 1.2786929672 34.7950045802 T1u B1u (5) + 32 73 1.2786929672 34.7950045802 T1u B3u (3) + 33 45 1.2786929672 34.7950045802 T1u B2u (2) + 34 98 2.2008099304 59.8870828061 g B1g (4) + 35 158 2.2008099304 59.8870828061 g B2g (7) + 36 9 2.2008099304 59.8870828061 g Ag (1) + 37 10 2.2008099304 59.8870828061 g Ag (1) + 38 11 2.2008099304 59.8870828061 g Ag (1) + 39 142 2.2008099304 59.8870828061 g B3g (6) + 40 159 2.2008099304 59.8870828061 g B2g (7) + 41 143 2.2008099304 59.8870828061 g B3g (6) + 42 99 2.2008099304 59.8870828061 g B1g (4) + 43 12 2.3588632782 64.1879330514 Ag Ag (1) + 44 46 2.4314682841 66.1636157031 u B2u (2) + 45 74 2.4314682841 66.1636157031 u B3u (3) + 46 75 2.4314682841 66.1636157031 u B3u (3) + 47 47 2.4314682841 66.1636157031 u B2u (2) + 48 118 2.4314682841 66.1636157031 u B1u (5) + 49 119 2.4314682841 66.1636157031 u B1u (5) + 50 173 2.4314682841 66.1636157031 u Au (8) + 51 160 2.8074512218 76.3946315728 Hg B2g (7) + 52 100 2.8074512218 76.3946315728 Hg B1g (4) + 53 13 2.8074512218 76.3946315728 Hg Ag (1) + 54 14 2.8074512218 76.3946315728 Hg Ag (1) + 55 144 2.8074512218 76.3946315728 Hg B3g (6) + 56 120 4.2746837983 116.3200597498 T1u B1u (5) + 57 76 4.2746837983 116.3200597498 T1u B3u (3) + 58 48 4.2746837983 116.3200597498 T1u B2u (2) + 59 77 5.6823276965 154.6239975528 B3u (3) + 60 78 5.6823276965 154.6239975528 B3u (3) + 61 49 5.6823276965 154.6239975528 B2u (2) + 62 121 5.6823276965 154.6239975528 B1u (5) + 63 50 5.6823276965 154.6239975528 B2u (2) + 64 174 5.6823276965 154.6239975528 Au (8) + 65 122 5.6823276965 154.6239975528 B1u (5) + 66 175 5.6823276965 154.6239975528 Au (8) + 67 79 5.6823276965 154.6239975528 B2u (3) + 68 51 5.6823276965 154.6239975528 B3u (2) + 69 123 5.6823276965 154.6239975529 B1u (5) + 70 15 6.5298746305 177.6869221255 g Ag (1) + 71 101 6.5298746305 177.6869221255 g B1g (4) + 72 161 6.5298746305 177.6869221255 g B2g (7) + 73 16 6.5298746305 177.6869221255 g Ag (1) + 74 145 6.5298746305 177.6869221255 g B3g (6) + 75 102 6.5298746305 177.6869221255 g B1g (4) + 76 146 6.5298746305 177.6869221255 g B3g (6) + 77 162 6.5298746305 177.6869221255 g B2g (7) + 78 17 6.5298746305 177.6869221255 g Ag (1) + 79 80 6.8376930853 186.0630881161 u B3u (3) + 80 52 6.8376930853 186.0630881161 u B2u (2) + 81 124 6.8376930853 186.0630881161 u B1u (5) + 82 176 6.8376930853 186.0630881161 u Au (8) + 83 125 6.8376930853 186.0630881161 u B1u (5) + 84 53 6.8376930853 186.0630881161 u B2u (2) + 85 81 6.8376930853 186.0630881161 u B3u (3) + 86 147 7.7102515265 209.8066103990 Hg B3g (6) + 87 18 7.7102515265 209.8066103990 Hg Ag (1) + 88 163 7.7102515265 209.8066103990 Hg B2g (7) + 89 19 7.7102515265 209.8066103990 Hg Ag (1) + 90 103 7.7102515265 209.8066103990 Hg B1g (4) + 91 20 8.6370393958 235.0257904404 Ag Ag (1) + 92 54 12.7018068238 345.6337353556 T1u B2u (2) + 93 82 12.7018068238 345.6337353556 T1u B3u (3) + 94 126 12.7018068238 345.6337353557 T1u B1u (5) + 95 55 15.6107395783 424.7898198233 B2u (2) + 96 177 15.6107395783 424.7898198233 Au (8) + 97 56 15.6107395783 424.7898198233 B2u (2) + 98 83 15.6107395783 424.7898198233 B3u (3) + 99 178 15.6107395783 424.7898198233 Au (8) + 100 127 15.6107395783 424.7898198233 B1u (5) + 101 84 15.6107395783 424.7898198233 B3u (3) + 102 128 15.6107395783 424.7898198233 B1u (5) + 103 57 15.6107395783 424.7898198233 B2u (2) + 104 85 15.6107395783 424.7898198233 B3u (3) + 105 129 15.6107395783 424.7898198233 B1u (5) + 106 21 18.4405537769 501.7929789308 g Ag (1) + 107 22 18.4405537769 501.7929789308 g Ag (1) + 108 104 18.4405537769 501.7929789308 g B1g (4) + 109 164 18.4405537769 501.7929789308 g B2g (7) + 110 105 18.4405537769 501.7929789308 g B1g (4) + 111 148 18.4405537769 501.7929789308 g B3g (6) + 112 149 18.4405537769 501.7929789308 g B3g (6) + 113 165 18.4405537769 501.7929789308 g B2g (7) + 114 23 18.4405537769 501.7929789308 g Ag (1) + 115 130 18.4659919720 502.4851874111 u B1u (5) + 116 179 18.4659919720 502.4851874111 u Au (8) + 117 131 18.4659919720 502.4851874111 u B3u (5) + 118 86 18.4659919720 502.4851874111 u B1u (3) + 119 58 18.4659919720 502.4851874111 u B2u (2) + 120 87 18.4659919720 502.4851874111 u B3u (3) + 121 59 18.4659919720 502.4851874111 u B2u (2) + 122 24 20.9300073667 569.5344550204 Hg Ag (1) + 123 106 20.9300073667 569.5344550204 Hg B1g (4) + 124 25 20.9300073667 569.5344550204 Hg Ag (1) + 125 166 20.9300073667 569.5344550204 Hg B2g (7) + 126 150 20.9300073667 569.5344550204 Hg B3g (6) + 127 26 27.4658251515 747.3830985948 Ag Ag (1) + 128 60 37.1887186594 1011.9564815959 T1u B2u (2) + 129 88 37.1887186594 1011.9564815960 T1u B3u (3) + 130 132 37.1887186594 1011.9564815961 T1u B1u (5) + 131 107 60.2319647614 1638.9950860566 Hg B1g (4) + 132 151 60.2319647614 1638.9950860566 Hg B3g (6) + 133 167 60.2319647614 1638.9950860566 Hg B2g (7) + 134 27 60.2319647614 1638.9950860566 Hg Ag (1) + 135 28 60.2319647614 1638.9950860566 Hg Ag (1) + 136 89 71.0494290969 1933.3532555069 u B3u (3) + 137 133 71.0494290969 1933.3532555069 u B1u (5) + 138 180 71.0494290969 1933.3532555069 u Au (8) + 139 134 71.0494290969 1933.3532555069 u B1u (5) + 140 90 71.0494290969 1933.3532555069 u B3u (3) + 141 61 71.0494290969 1933.3532555069 u B2u (2) + 142 62 71.0494290969 1933.3532555069 u B2u (2) + 143 29 80.1520764595 2181.0488828448 Ag Ag (1) + 144 91 106.4321323174 2896.1655585684 T1u B3u (3) + 145 135 106.4321323174 2896.1655585684 T1u B1u (5) + 146 63 106.4321323174 2896.1655585684 T1u B2u (2) + 147 30 180.3763454719 4908.2898929279 Hg Ag (1) + 148 168 180.3763454719 4908.2898929279 Hg B2g (7) + 149 108 180.3763454719 4908.2898929279 Hg B1g (4) + 150 152 180.3763454719 4908.2898929279 Hg B3g (6) + 151 31 180.3763454719 4908.2898929279 Hg Ag (1) + 152 32 217.9173852230 5929.8335188285 Ag Ag (1) + 153 33 244.9720237357 6666.0276601454 g Ag (1) + 154 34 244.9720237357 6666.0276601454 g Ag (1) + 155 109 244.9720237357 6666.0276601454 g B1g (4) + 156 35 244.9720237357 6666.0276601454 g Ag (1) + 157 153 244.9720237357 6666.0276601454 g B3g (6) + 158 110 244.9720237357 6666.0276601454 g B1g (4) + 159 154 244.9720237357 6666.0276601454 g B3g (6) + 160 169 244.9720237357 6666.0276601454 g B2g (7) + 161 170 244.9720237357 6666.0276601454 g B2g (7) + 162 92 290.6962584758 7910.2473423307 u B3u (3) + 163 93 290.6962584758 7910.2473423307 u B3u (3) + 164 181 290.6962584758 7910.2473423307 u Au (8) + 165 64 290.6962584758 7910.2473423307 u B2u (2) + 166 136 290.6962584758 7910.2473423307 u B1u (5) + 167 65 290.6962584758 7910.2473423307 u B2u (2) + 168 137 290.6962584758 7910.2473423307 u B1u (5) + 169 66 297.6208474602 8098.6749880731 T1u B2u (2) + 170 94 297.6208474602 8098.6749880732 T1u B3u (3) + 171 138 297.6208474602 8098.6749880733 T1u B1u (5) + 172 36 555.7116191706 15121.6819290868 Hg Ag (1) + 173 171 555.7116191706 15121.6819290869 Hg B2g (7) + 174 155 555.7116191706 15121.6819290869 Hg B3g (6) + 175 111 555.7116191706 15121.6819290869 Hg B1g (4) + 176 37 555.7116191706 15121.6819290869 Hg Ag (1) + 177 38 581.4697993153 15822.5976446901 Ag Ag (1) + 178 67 836.3470291277 22758.1596650456 T1u B2u (2) + 179 95 836.3470291277 22758.1596650456 T1u B3u (3) + 180 139 836.3470291277 22758.1596650456 T1u B1u (5) + 181 39 2066.9729457808 56245.1933050688 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 10.40/ 3.59 seconds. +--executable xvscf finished with status 0 in 3.66 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 356509 AO integrals were read. + 581941 MO integrals (Spin case AAAA) were written to HF2AA. + 581941 MO integrals (Spin case BBBB) were written to HF2BB. + 1161421 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1820398 AO integrals were read. + 2447550 MO integrals (Spin case AAAA) were written to HF2AA. + 2447550 MO integrals (Spin case BBBB) were written to HF2BB. + 4895100 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 3168126 AO integrals were read. + 4535271 MO integrals (Spin case AAAA) were written to HF2AA. + 4535271 MO integrals (Spin case BBBB) were written to HF2BB. + 9056532 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 7393486 AO integrals were read. + 9564672 MO integrals (Spin case AAAA) were written to HF2AA. + 9564672 MO integrals (Spin case BBBB) were written to HF2BB. + 19129344 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.4115587 1 92 106.4026377 3 + 2 -2.0585373 1 93 290.6823454 3 + 3 -1.3269150 2 94 290.6823454 3 + 4 -1.3269150 3 95 297.6104894 3 + 5 -1.3269150 5 96 836.3440251 3 + 6 -0.1391520 1 97 0.1188539 4 + 7 0.1188539 1 98 0.8149385 4 + 8 0.1188539 1 99 2.1889794 4 + 9 0.3580059 1 100 2.1889794 4 + 10 0.8149385 1 101 2.6445900 4 + 11 0.8149385 1 102 6.4795864 4 + 12 2.1889794 1 103 6.4795864 4 + 13 2.1889794 1 104 7.5409735 4 + 14 2.1889794 1 105 18.3546791 4 + 15 2.2541614 1 106 18.3546791 4 + 16 2.6445900 1 107 20.8124512 4 + 17 2.6445900 1 108 60.1740254 4 + 18 6.4795864 1 109 180.3559653 4 + 19 6.4795864 1 110 244.9521481 4 + 20 6.4795864 1 111 244.9521481 4 + 21 7.5409735 1 112 555.7062303 4 + 22 7.5409735 1 113 -0.0927293 5 + 23 8.5218118 1 114 0.1752095 5 + 24 18.3546791 1 115 0.6499760 5 + 25 18.3546791 1 116 0.6499760 5 + 26 18.3546791 1 117 1.1478650 5 + 27 20.8124512 1 118 2.3856606 5 + 28 20.8124512 1 119 2.3856606 5 + 29 27.3898923 1 120 4.1235628 5 + 30 60.1740254 1 121 5.6614642 5 + 31 60.1740254 1 122 5.6614642 5 + 32 80.1161730 1 123 5.6614642 5 + 33 180.3559653 1 124 6.7333004 5 + 34 180.3559653 1 125 6.7333004 5 + 35 217.9033384 1 126 12.5828219 5 + 36 244.9521481 1 127 15.5575779 5 + 37 244.9521481 1 128 15.5575779 5 + 38 244.9521481 1 129 15.5575779 5 + 39 555.7062303 1 130 18.3528277 5 + 40 555.7062303 1 131 18.3528277 5 + 41 581.4651266 1 132 37.1205411 5 + 42 2066.9713982 1 133 70.9902505 5 + 43 -0.0927293 2 134 70.9902505 5 + 44 0.1752095 2 135 106.4026377 5 + 45 0.6499760 2 136 290.6823454 5 + 46 0.6499760 2 137 290.6823454 5 + 47 1.1478650 2 138 297.6104894 5 + 48 2.3856606 2 139 836.3440251 5 + 49 2.3856606 2 140 0.1188539 6 + 50 4.1235628 2 141 0.8149385 6 + 51 5.6614642 2 142 2.1889794 6 + 52 5.6614642 2 143 2.1889794 6 + 53 5.6614642 2 144 2.6445900 6 + 54 6.7333004 2 145 6.4795864 6 + 55 6.7333004 2 146 6.4795864 6 + 56 12.5828219 2 147 7.5409735 6 + 57 15.5575779 2 148 18.3546791 6 + 58 15.5575779 2 149 18.3546791 6 + 59 15.5575779 2 150 20.8124512 6 + 60 18.3528277 2 151 60.1740254 6 + 61 18.3528277 2 152 180.3559653 6 + 62 37.1205411 2 153 244.9521481 6 + 63 70.9902505 2 154 244.9521481 6 + 64 70.9902505 2 155 555.7062303 6 + 65 106.4026377 2 156 0.1188539 7 + 66 290.6823454 2 157 0.8149385 7 + 67 290.6823454 2 158 2.1889794 7 + 68 297.6104894 2 159 2.1889794 7 + 69 836.3440251 2 160 2.6445900 7 + 70 -0.0927293 3 161 6.4795864 7 + 71 0.1752095 3 162 6.4795864 7 + 72 0.6499760 3 163 7.5409735 7 + 73 0.6499760 3 164 18.3546791 7 + 74 1.1478650 3 165 18.3546791 7 + 75 2.3856606 3 166 20.8124512 7 + 76 2.3856606 3 167 60.1740254 7 + 77 4.1235628 3 168 180.3559653 7 + 78 5.6614642 3 169 244.9521481 7 + 79 5.6614642 3 170 244.9521481 7 + 80 5.6614642 3 171 555.7062303 7 + 81 6.7333004 3 172 0.6499760 8 + 82 6.7333004 3 173 2.3856606 8 + 83 12.5828219 3 174 5.6614642 8 + 84 15.5575779 3 175 5.6614642 8 + 85 15.5575779 3 176 6.7333004 8 + 86 15.5575779 3 177 15.5575779 8 + 87 18.3528277 3 178 15.5575779 8 + 88 18.3528277 3 179 18.3528277 8 + 89 37.1205411 3 180 70.9902505 8 + 90 70.9902505 3 181 290.6823454 8 + 91 70.9902505 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.2815889 1 92 290.6962585 3 + 2 -1.5426229 1 93 290.6962585 3 + 3 -0.1247246 1 94 297.6208475 3 + 4 0.1303568 1 95 836.3470291 3 + 5 0.1303568 1 96 0.1303568 4 + 6 0.4049905 1 97 0.8936546 4 + 7 0.8936546 1 98 2.2008099 4 + 8 0.8936546 1 99 2.2008099 4 + 9 2.2008099 1 100 2.8074512 4 + 10 2.2008099 1 101 6.5298746 4 + 11 2.2008099 1 102 6.5298746 4 + 12 2.3588633 1 103 7.7102515 4 + 13 2.8074512 1 104 18.4405538 4 + 14 2.8074512 1 105 18.4405538 4 + 15 6.5298746 1 106 20.9300074 4 + 16 6.5298746 1 107 60.2319648 4 + 17 6.5298746 1 108 180.3763455 4 + 18 7.7102515 1 109 244.9720237 4 + 19 7.7102515 1 110 244.9720237 4 + 20 8.6370394 1 111 555.7116192 4 + 21 18.4405538 1 112 -0.3832006 5 + 22 18.4405538 1 113 -0.0729342 5 + 23 18.4405538 1 114 0.2390240 5 + 24 20.9300074 1 115 0.6560050 5 + 25 20.9300074 1 116 0.6560050 5 + 26 27.4658252 1 117 1.2786930 5 + 27 60.2319648 1 118 2.4314683 5 + 28 60.2319648 1 119 2.4314683 5 + 29 80.1520765 1 120 4.2746838 5 + 30 180.3763455 1 121 5.6823277 5 + 31 180.3763455 1 122 5.6823277 5 + 32 217.9173852 1 123 5.6823277 5 + 33 244.9720237 1 124 6.8376931 5 + 34 244.9720237 1 125 6.8376931 5 + 35 244.9720237 1 126 12.7018068 5 + 36 555.7116192 1 127 15.6107396 5 + 37 555.7116192 1 128 15.6107396 5 + 38 581.4697993 1 129 15.6107396 5 + 39 2066.9729458 1 130 18.4659920 5 + 40 -0.3832006 2 131 18.4659920 5 + 41 -0.0729342 2 132 37.1887187 5 + 42 0.2390240 2 133 71.0494291 5 + 43 0.6560050 2 134 71.0494291 5 + 44 0.6560050 2 135 106.4321323 5 + 45 1.2786930 2 136 290.6962585 5 + 46 2.4314683 2 137 290.6962585 5 + 47 2.4314683 2 138 297.6208475 5 + 48 4.2746838 2 139 836.3470291 5 + 49 5.6823277 2 140 0.1303568 6 + 50 5.6823277 2 141 0.8936546 6 + 51 5.6823277 2 142 2.2008099 6 + 52 6.8376931 2 143 2.2008099 6 + 53 6.8376931 2 144 2.8074512 6 + 54 12.7018068 2 145 6.5298746 6 + 55 15.6107396 2 146 6.5298746 6 + 56 15.6107396 2 147 7.7102515 6 + 57 15.6107396 2 148 18.4405538 6 + 58 18.4659920 2 149 18.4405538 6 + 59 18.4659920 2 150 20.9300074 6 + 60 37.1887187 2 151 60.2319648 6 + 61 71.0494291 2 152 180.3763455 6 + 62 71.0494291 2 153 244.9720237 6 + 63 106.4321323 2 154 244.9720237 6 + 64 290.6962585 2 155 555.7116192 6 + 65 290.6962585 2 156 0.1303568 7 + 66 297.6208475 2 157 0.8936546 7 + 67 836.3470291 2 158 2.2008099 7 + 68 -0.3832006 3 159 2.2008099 7 + 69 -0.0729342 3 160 2.8074512 7 + 70 0.2390240 3 161 6.5298746 7 + 71 0.6560050 3 162 6.5298746 7 + 72 0.6560050 3 163 7.7102515 7 + 73 1.2786930 3 164 18.4405538 7 + 74 2.4314683 3 165 18.4405538 7 + 75 2.4314683 3 166 20.9300074 7 + 76 4.2746838 3 167 60.2319648 7 + 77 5.6823277 3 168 180.3763455 7 + 78 5.6823277 3 169 244.9720237 7 + 79 5.6823277 3 170 244.9720237 7 + 80 6.8376931 3 171 555.7116192 7 + 81 6.8376931 3 172 0.6560050 8 + 82 12.7018068 3 173 2.4314683 8 + 83 15.6107396 3 174 5.6823277 8 + 84 15.6107396 3 175 5.6823277 8 + 85 15.6107396 3 176 6.8376931 8 + 86 18.4659920 3 177 15.6107396 8 + 87 18.4659920 3 178 15.6107396 8 + 88 37.1887187 3 179 18.4659920 8 + 89 71.0494291 3 180 71.0494291 8 + 90 71.0494291 3 181 290.6962585 8 + 91 106.4321323 3 +------------------------------------------------------------------------ + -21.4115587357417 -2.05853727716907 -1.32691501564112 + -1.32691501564111 -1.32691501564113 -0.139151991099759 + 0.118853923510058 0.118853923510066 0.358005897801788 + 0.814938490343467 0.814938490343489 2.18897939675172 + 2.18897939675172 2.18897939675174 2.25416144211568 + 2.64459000010743 2.64459000010746 6.47958636923485 + 6.47958636923487 6.47958636923491 7.54097350138193 + 7.54097350138202 8.52181180023876 18.3546790675028 + 18.3546790675029 18.3546790675030 20.8124511665124 + 20.8124511665126 27.3898922959615 60.1740253643322 + 60.1740253643324 80.1161730123309 180.355965329108 + 180.355965329108 217.903338446917 244.952148058188 + 244.952148058188 244.952148058189 555.706230324587 + 555.706230324588 581.465126556651 2066.97139824509 + -9.272929971557996E-002 0.175209487190242 0.649976039354553 + 0.649976039354560 1.14786504596045 2.38566062953420 + 2.38566062953420 4.12356283687836 5.66146423572297 + 5.66146423572298 5.66146423572298 6.73330037108926 + 6.73330037108929 12.5828219479843 15.5575778797444 + 15.5575778797445 15.5575778797445 18.3528276725414 + 18.3528276725415 37.1205410934572 70.9902505029207 + 70.9902505029208 106.402637659451 290.682345439816 + 290.682345439817 297.610489392915 836.344025071803 + -9.272929971561328E-002 0.175209487190223 0.649976039354558 + 0.649976039354565 1.14786504596044 2.38566062953420 + 2.38566062953421 4.12356283687831 5.66146423572296 + 5.66146423572297 5.66146423572298 6.73330037108927 + 6.73330037108930 12.5828219479839 15.5575778797445 + 15.5575778797445 15.5575778797446 18.3528276725414 + 18.3528276725415 37.1205410934591 70.9902505029207 + 70.9902505029208 106.402637659449 290.682345439815 + 290.682345439816 297.610489392917 836.344025071803 + 0.118853923510061 0.814938490343461 2.18897939675173 + 2.18897939675173 2.64459000010758 6.47958636923485 + 6.47958636923488 7.54097350138187 18.3546790675028 + 18.3546790675028 20.8124511665125 60.1740253643321 + 180.355965329108 244.952148058189 244.952148058190 + 555.706230324588 -9.272929971558783E-002 0.175209487190249 + 0.649976039354556 0.649976039354558 1.14786504596045 + 2.38566062953421 2.38566062953421 4.12356283687833 + 5.66146423572299 5.66146423572299 5.66146423572302 + 6.73330037108927 6.73330037108932 12.5828219479847 + 15.5575778797445 15.5575778797446 15.5575778797446 + 18.3528276725414 18.3528276725414 37.1205410934596 + 70.9902505029206 70.9902505029207 106.402637659449 + 290.682345439815 290.682345439816 297.610489392920 + 836.344025071803 0.118853923510024 0.814938490343412 + 2.18897939675173 2.18897939675175 2.64459000010746 + 6.47958636923488 6.47958636923489 7.54097350138190 + 18.3546790675028 18.3546790675029 20.8124511665125 + 60.1740253643321 180.355965329108 244.952148058189 + 244.952148058189 555.706230324588 0.118853923510082 + 0.814938490343304 2.18897939675171 2.18897939675174 + 2.64459000010736 6.47958636923487 6.47958636923489 + 7.54097350138198 18.3546790675028 18.3546790675028 + 20.8124511665124 60.1740253643323 180.355965329108 + 244.952148058189 244.952148058190 555.706230324587 + 0.649976039354571 2.38566062953423 5.66146423572298 + 5.66146423572300 6.73330037108929 15.5575778797445 + 15.5575778797445 18.3528276725414 70.9902505029209 + 290.682345439815 + -21.2815888589901 -1.54262289598663 -0.124724629619406 + 0.130356824956580 0.130356824956599 0.404990546151862 + 0.893654579296320 0.893654579296329 2.20080993038013 + 2.20080993038014 2.20080993038015 2.35886327820620 + 2.80745122178645 2.80745122178647 6.52987463053649 + 6.52987463053651 6.52987463053655 7.71025152653634 + 7.71025152653639 8.63703939581482 18.4405537768731 + 18.4405537768732 18.4405537768734 20.9300073667112 + 20.9300073667112 27.4658251514983 60.2319647613574 + 60.2319647613575 80.1520764594730 180.376345471943 + 180.376345471944 217.917385223000 244.972023735675 + 244.972023735676 244.972023735676 555.711619170631 + 555.711619170633 581.469799315315 2066.97294578080 + -0.383200644169692 -7.293418106007221E-002 0.239024034281980 + 0.656005042575292 0.656005042575304 1.27869296715745 + 2.43146828408248 2.43146828408249 4.27468379831904 + 5.68232769646138 5.68232769646139 5.68232769646140 + 6.83769308531589 6.83769308531595 12.7018068238170 + 15.6107395783214 15.6107395783214 15.6107395783215 + 18.4659919719871 18.4659919719872 37.1887186594098 + 71.0494290969010 71.0494290969011 106.432132317405 + 290.696258475807 290.696258475808 297.620847460226 + 836.347029127730 -0.383200644169699 -7.293418106007105E-002 + 0.239024034281937 0.656005042575292 0.656005042575295 + 1.27869296715742 2.43146828408249 2.43146828408249 + 4.27468379831899 5.68232769646134 5.68232769646138 + 5.68232769646140 6.83769308531588 6.83769308531599 + 12.7018068238179 15.6107395783214 15.6107395783214 + 15.6107395783215 18.4659919719871 18.4659919719871 + 37.1887186594137 71.0494290969008 71.0494290969009 + 106.432132317404 290.696258475806 290.696258475807 + 297.620847460229 836.347029127730 0.130356824956782 + 0.893654579296352 2.20080993038013 2.20080993038017 + 2.80745122178645 6.52987463053649 6.52987463053652 + 7.71025152653640 18.4405537768732 18.4405537768733 + 20.9300073667112 60.2319647613572 180.376345471943 + 244.972023735676 244.972023735677 555.711619170633 + -0.383200644169731 -7.293418106009131E-002 0.239024034281936 + 0.656005042575301 0.656005042575304 1.27869296715738 + 2.43146828408250 2.43146828408250 4.27468379831893 + 5.68232769646138 5.68232769646139 5.68232769646140 + 6.83769308531591 6.83769308531593 12.7018068238187 + 15.6107395783214 15.6107395783215 15.6107395783215 + 18.4659919719869 18.4659919719871 37.1887186594145 + 71.0494290969008 71.0494290969009 106.432132317404 + 290.696258475807 290.696258475808 297.620847460231 + 836.347029127730 0.130356824956541 0.893654579296319 + 2.20080993038015 2.20080993038016 2.80745122178666 + 6.52987463053651 6.52987463053653 7.71025152653628 + 18.4405537768733 18.4405537768733 20.9300073667113 + 60.2319647613572 180.376345471943 244.972023735676 + 244.972023735677 555.711619170633 0.130356824956654 + 0.893654579296214 2.20080993038013 2.20080993038015 + 2.80745122178642 6.52987463053651 6.52987463053653 + 7.71025152653637 18.4405537768732 18.4405537768733 + 20.9300073667112 60.2319647613574 180.376345471943 + 244.972023735677 244.972023735678 555.711619170632 + 0.656005042575307 2.43146828408251 5.68232769646139 + 5.68232769646140 6.83769308531591 15.6107395783214 + 15.6107395783214 18.4659919719871 71.0494290969008 + 290.696258475807 + @CHECKOUT-I, Total execution time (CPU/WALL): 38.84/ 78.81 seconds. +--executable xvtran finished with status 0 in 78.90 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 15296473 + PPPH 1748211 + PPHH 51282 + PHPH 31479 + PHHH 1956 + HHHH 33 + + TOTAL 17129434 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16366993 + PPPH 745704 + PPHH 9357 + PHPH 7152 + PHHH 222 + HHHH 6 + + TOTAL 17129434 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 31629464 + PPPH1H 1808676 + PPPH2H 720696 + PPHH 42710 + PHPH1P 6900 + PHPH2P 32592 + PHHH1P 465 + PHHH2P 876 + HHHH 18 + + TOTAL 34242397 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372457388429 a.u. + E2(AA) = -0.037799029076 a.u. + E2(BB) = -0.001102295108 a.u. + E2(AB) = -0.132773204160 a.u. + E2(SINGLE) = -0.003199502252 a.u. + E2(TOT) = -0.171674528345 a.u. + Total MP2 energy = -74.547331419026 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 74 47]-0.01106 [ 5 4 117 74]-0.01106 [ 5 3 117 47]-0.01106 +[ 4 3 98 11]-0.01040 [ 5 4 160 17] 0.00998 [ 4 3 101 16] 0.00940 +[ 5 4 157 10] 0.00914 [ 5 3 141 10] 0.00888 [ 4 3 101 11] 0.00873 +[ 5 4 157 17]-0.00863 [ 5 4 114 74]-0.00834 [ 5 3 114 47]-0.00834 +[ 4 3 74 44]-0.00834 [ 5 3 117 44]-0.00834 [ 4 3 71 47]-0.00834 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19803 symmetry allowed elements): 0.0689680899. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 126 112] 0.00143 [ 2 1 82 68] 0.00143 [ 2 1 54 40] 0.00143 +[ 2 1 48 40]-0.00115 [ 2 1 120 112]-0.00115 [ 2 1 76 68]-0.00115 +[ 2 1 126 117] 0.00092 [ 2 1 82 73] 0.00092 [ 2 1 54 45] 0.00092 +[ 2 1 82 70] 0.00073 [ 2 1 126 114] 0.00073 [ 2 1 54 42] 0.00073 +[ 2 1 60 40]-0.00073 [ 2 1 88 68]-0.00073 [ 2 1 132 112]-0.00073 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0051057157. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 10 112] 0.02099 [ 3 2 16 40] 0.01898 [ 3 2 11 40] 0.01844 +[ 4 2 157 112] 0.01818 [ 4 2 98 40] 0.01818 [ 5 2 157 68] 0.01818 +[ 3 2 98 68] 0.01818 [ 3 2 141 112] 0.01818 [ 5 2 141 40] 0.01818 +[ 4 2 11 68]-0.01791 [ 5 2 17 112]-0.01786 [ 3 2 101 68]-0.01662 +[ 3 2 144 112]-0.01662 [ 4 2 101 40]-0.01662 [ 5 2 144 40]-0.01662 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 42710 symmetry allowed elements): 0.1196990342. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 13.85/ 83.59 seconds. +--executable xintprc finished with status 0 in 83.76 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.174927416065 a.u. + transposing abij + The total correlation energy is -0.187449623383 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.46359218E-02. + Largest element of DIIS residual : 0.46359218E-02. + transposing abij + The total correlation energy is -0.189977636413 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.14308348E-02. + Largest element of DIIS residual : -0.79910876E-03. + transposing abij + The total correlation energy is -0.190778852443 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.35028425E-03. + Largest element of DIIS residual : 0.41071781E-03. + transposing abij + The total correlation energy is -0.190883090676 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.14174194E-03. + Largest element of DIIS residual : 0.83702049E-04. + transposing abij + The total correlation energy is -0.190896521517 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.41224376E-04. + Largest element of DIIS residual : -0.14690052E-04. + transposing abij + The total correlation energy is -0.190897306233 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.87155469E-05. + Largest element of DIIS residual : 0.61975885E-05. + transposing abij + The total correlation energy is -0.190897867852 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.19588476E-05. + Largest element of DIIS residual : 0.37680944E-06. + transposing abij + The total correlation energy is -0.190898054734 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18883595E-06. + Largest element of DIIS residual : -0.93713413E-07. + transposing abij + The total correlation energy is -0.190898053778 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.80395210E-07. + Largest element of DIIS residual : 0.45609225E-07. + transposing abij + The total correlation energy is -0.190898055876 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.15006280E-07. + Largest element of DIIS residual : 0.12324940E-07. + transposing abij + The total correlation energy is -0.190898057953 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.59147077E-08. + Largest element of DIIS residual : -0.39554491E-08. + transposing abij + The total correlation energy is -0.190898059246 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.65229324E-09. + Largest element of DIIS residual : 0.48831578E-09. + transposing abij + The total correlation energy is -0.190898059516 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.82449568E-09. + Largest element of DIIS residual : 0.24154258E-09. + transposing abij + The total correlation energy is -0.190898059656 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.28824977E-09. + Largest element of DIIS residual : 0.14920693E-09. + transposing abij + The total correlation energy is -0.190898059715 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.66381876E-10. + Largest element of DIIS residual : -0.17266450E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.190898059724 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ] 0.01930 [ 2 6 ]-0.01473 [ 2 15 ]-0.01150 +[ 4 74 ] 0.00241 [ 3 47 ] 0.00241 [ 5 117 ] 0.00241 +[ 3 50 ]-0.00195 [ 5 120 ]-0.00195 [ 4 77 ]-0.00195 +[ 1 15 ]-0.00158 [ 1 23 ] 0.00132 [ 2 23 ] 0.00122 +[ 1 9 ] 0.00106 [ 1 6 ]-0.00059 [ 1 29 ]-0.00050 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 155 symmetry allowed elements): 0.0275591459. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 74 47]-0.01290 [ 5 3 117 47]-0.01290 [ 5 4 117 74]-0.01290 +[ 4 3 98 11]-0.01077 [ 5 4 160 17] 0.01034 [ 4 3 74 44]-0.00987 +[ 5 4 114 74]-0.00987 [ 5 3 114 47]-0.00987 [ 5 3 117 44]-0.00987 +[ 4 3 71 47]-0.00987 [ 5 4 117 71]-0.00987 [ 4 3 101 16] 0.00973 +[ 5 4 157 10] 0.00947 [ 5 3 141 10] 0.00920 [ 4 3 101 11] 0.00905 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19803 symmetry allowed elements): 0.0757950417. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 6 ]-0.02188 [ 2 3 ] 0.01866 [ 2 12 ] 0.00872 +[ 1 12 ] 0.00104 [ 1 20 ]-0.00088 [ 1 6 ]-0.00070 +[ 2 20 ] 0.00051 [ 2 26 ]-0.00046 [ 1 26 ] 0.00040 +[ 1 3 ] 0.00036 [ 1 29 ]-0.00010 [ 2 29 ] 0.00007 +[ 1 32 ] 0.00003 [ 2 32 ]-0.00001 [ 1 38 ]-0.00001 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 74 symmetry allowed elements): 0.0301063792. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 126 112] 0.00135 [ 2 1 82 68] 0.00135 [ 2 1 54 40] 0.00135 +[ 2 1 48 40]-0.00106 [ 2 1 120 112]-0.00106 [ 2 1 76 68]-0.00106 +[ 2 1 126 117] 0.00089 [ 2 1 82 73] 0.00089 [ 2 1 54 45] 0.00089 +[ 2 1 126 120]-0.00070 [ 2 1 54 48]-0.00070 [ 2 1 82 76]-0.00070 +[ 2 1 82 70] 0.00069 [ 2 1 126 114] 0.00069 [ 2 1 54 42] 0.00069 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0048576827. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 10 112] 0.02785 [ 3 2 11 40] 0.02447 [ 4 2 157 112] 0.02413 +[ 5 2 157 68] 0.02413 [ 5 2 141 40] 0.02413 [ 4 2 98 40] 0.02413 +[ 3 2 98 68] 0.02413 [ 3 2 141 112] 0.02413 [ 4 2 11 68]-0.02377 +[ 3 2 16 40] 0.02286 [ 5 2 17 112]-0.02152 [ 4 2 101 40]-0.02002 +[ 5 2 144 40]-0.02002 [ 3 2 101 68]-0.02002 [ 3 2 144 112]-0.02002 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 42710 symmetry allowed elements): 0.1468562588. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.174927416065 -74.547384804494 DIIS + 1 -0.187449623383 -74.559907011813 DIIS + 2 -0.189977636413 -74.562435024843 DIIS + 3 -0.190778852443 -74.563236240872 DIIS + 4 -0.190883090676 -74.563340479105 DIIS + 5 -0.190896521517 -74.563353909946 DIIS + 6 -0.190897306233 -74.563354694662 DIIS + 7 -0.190897867852 -74.563355256282 DIIS + 8 -0.190898054734 -74.563355443163 DIIS + 9 -0.190898053778 -74.563355442208 DIIS + 10 -0.190898055876 -74.563355444305 DIIS + 11 -0.190898057953 -74.563355446383 DIIS + 12 -0.190898059246 -74.563355447676 DIIS + 13 -0.190898059516 -74.563355447945 DIIS + 14 -0.190898059656 -74.563355448086 DIIS + 15 -0.190898059724 -74.563355448153 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.37245738842938 a.u. + The correlation energy is -0.19089805972364 a.u. + The total energy is -74.56335544815302 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 3668.80/ 923.20 seconds. +--executable xvcc finished with status 0 in 923.32 seconds (walltime). + The final electronic energy is -74.563355448153018 a.u. + This computation required 1126.52 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 11:27:44 EDT 2024 + diff --git a/O+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt b/O+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..da0a7ff --- /dev/null +++ b/O+/NR/AE/CFOUR-CFOUR/aCV5Z-EMSL_CCSDpT.txt @@ -0,0 +1,1714 @@ +Starting run at: Tue Mar 19 11:08:49 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra741 + Tue Mar 19 11:08:50 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 181 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 5.47 seconds. +--executable xjoda finished with status 0 in 5.58 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 6 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 19 11 + 164200.000000000 2.600000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 24590.0000000000 2.050000000000000E-004 -4.600000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5592.00000000000 1.076000000000000E-003 -2.440000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1582.00000000000 4.522000000000000E-003 -1.031000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 516.100000000000 1.610800000000000E-002 -3.688000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 187.200000000000 4.908500000000000E-002 -1.151400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 73.9300000000000 0.124857000000000 -3.043500000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 31.2200000000000 0.251686000000000 -6.814700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 13.8100000000000 0.362420000000000 -0.120368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 6.25600000000000 0.279051000000000 -0.148260000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.77600000000000 6.355200000000000E-002 9.905000000000001E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.13800000000000 1.063000000000000E-003 0.384286000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.460000000000000 1.144000000000000E-003 0.536805000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.182900000000000 -4.000000000000000E-005 0.202687000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 15.6450000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 35.8740000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 82.2590000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 188.620000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 6.550000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 13 10 + 195.500000000000 9.180000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 46.1600000000000 7.388000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 14.5800000000000 3.495800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.29600000000000 0.115431000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.09400000000000 0.256803000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.847100000000000 0.373938000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.336800000000000 0.343447000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 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0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 225.630000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 4.460000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 8 + 5.87900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.30700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 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0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.131000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 4.01600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.55400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.601000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 17.3540000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 65.5460000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 48.5780000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.08/ 0.08 SECONDS. + @TWOEL-I, 356509 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 3168126 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1820398 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 7393486 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 12738519. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 32.37/ 42.97 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 32.48/ 43.20 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 43.28 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 181 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 39 + 2 28 + 3 28 + 4 16 + 5 28 + 6 16 + 7 16 + 8 10 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2018302 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 15 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.173100659900527 0.9200624681D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.165201606745711 0.9117394115D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.123599554866999 0.1890198161D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.344748944275963 0.9132223666D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.372176538898316 0.1940821180D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372398942321027 0.1947697443D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372455882316274 0.4965272958D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372456866347335 0.1146293750D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372457387896887 0.4641209632D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372457388425872 0.2044920506D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372457388429254 0.1339746932D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372457388429453 0.7375837163D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372457388429524 0.4331601744D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -74.372457388429666 0.1441835540D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -74.372457388429339 0.2842769076D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -74.372457388429481 0.1461746280D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -74.372457388429609 0.6143505704D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 18 -74.372457388429524 0.2848843383D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 19 -74.372457388429666 0.4830207345D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 20 -74.372457388429368 0.4971754120D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 21 -74.372457388429410 0.4152416189D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 22 -74.372457388429353 0.8205196522D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 23 -74.372457388429510 0.7887901443D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 24 -74.372457388429467 0.1079041301D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 25 -74.372457388429311 0.3449598385D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 26 -74.372457388429467 0.2468023563D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.372457388429382 0.3624012201D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4115587357 -582.6381339499 Ag Ag (1) + 2 2 -2.0585372772 -56.0156470922 Ag Ag (1) + 3 112 -1.3269150156 -36.1071932298 T1u B1u (5) + 4 40 -1.3269150156 -36.1071932298 T1u B2u (2) + 5 68 -1.3269150156 -36.1071932298 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1391519911 -3.7865181807 Ag Ag (1) + 7 69 -0.0927292997 -2.5232925270 T1u B3u (3) + 8 113 -0.0927292997 -2.5232925270 T1u B1u (5) + 9 41 -0.0927292997 -2.5232925270 T1u B2u (2) + 10 140 0.1188539235 3.2341796812 Hg B3g (6) + 11 4 0.1188539235 3.2341796812 Hg Ag (1) + 12 96 0.1188539235 3.2341796812 Hg B1g (4) + 13 5 0.1188539235 3.2341796812 Hg Ag (1) + 14 156 0.1188539235 3.2341796812 Hg B2g (7) + 15 70 0.1752094872 4.7676925313 T1u B3u (3) + 16 42 0.1752094872 4.7676925313 T1u B2u (2) + 17 114 0.1752094872 4.7676925313 T1u B1u (5) + 18 6 0.3580058978 9.7418357445 Ag Ag (1) + 19 43 0.6499760394 17.6867472077 u B2u (2) + 20 115 0.6499760394 17.6867472077 u B1u (5) + 21 71 0.6499760394 17.6867472077 u B3u (3) + 22 116 0.6499760394 17.6867472077 u B1u (5) + 23 44 0.6499760394 17.6867472077 u B2u (2) + 24 72 0.6499760394 17.6867472077 u B3u (3) + 25 172 0.6499760394 17.6867472077 u Au (8) + 26 157 0.8149384903 22.1756037081 Hg B2g (7) + 27 141 0.8149384903 22.1756037082 Hg B3g (6) + 28 97 0.8149384903 22.1756037082 Hg B1g (4) + 29 7 0.8149384903 22.1756037082 Hg Ag (1) + 30 8 0.8149384903 22.1756037082 Hg Ag (1) + 31 73 1.1478650460 31.2349958571 T1u B3u (3) + 32 45 1.1478650460 31.2349958571 T1u B2u (2) + 33 117 1.1478650460 31.2349958571 T1u B1u (5) + 34 158 2.1889793968 59.5651576197 g B2g (7) + 35 9 2.1889793968 59.5651576197 g Ag (1) + 36 10 2.1889793968 59.5651576197 g Ag (1) + 37 142 2.1889793968 59.5651576197 g B3g (6) + 38 98 2.1889793968 59.5651576197 g B1g (4) + 39 99 2.1889793968 59.5651576197 g B1g (4) + 40 11 2.1889793968 59.5651576197 g Ag (1) + 41 159 2.1889793968 59.5651576197 g B2g (7) + 42 143 2.1889793968 59.5651576197 g B3g (6) + 43 12 2.2541614421 61.3388512469 Ag Ag (1) + 44 46 2.3856606295 64.9171260525 u B2u (2) + 45 47 2.3856606295 64.9171260525 u B2u (2) + 46 74 2.3856606295 64.9171260525 u B3u (3) + 47 118 2.3856606295 64.9171260525 u B1u (5) + 48 75 2.3856606295 64.9171260525 u B3u (3) + 49 119 2.3856606295 64.9171260525 u B1u (5) + 50 173 2.3856606295 64.9171260525 u Au (8) + 51 160 2.6445900001 71.9629524287 Hg B2g (7) + 52 13 2.6445900001 71.9629524287 Hg Ag (1) + 53 14 2.6445900001 71.9629524287 Hg Ag (1) + 54 144 2.6445900001 71.9629524287 Hg B3g (6) + 55 100 2.6445900001 71.9629524287 Hg B1g (4) + 56 76 4.1235628369 112.2078493283 T1u B3u (3) + 57 120 4.1235628369 112.2078493283 T1u B1u (5) + 58 48 4.1235628369 112.2078493283 T1u B2u (2) + 59 77 5.6614642357 154.0562739236 B3u (3) + 60 78 5.6614642357 154.0562739236 B3u (3) + 61 49 5.6614642357 154.0562739236 B2u (2) + 62 50 5.6614642357 154.0562739236 B2u (2) + 63 79 5.6614642357 154.0562739236 B3u (3) + 64 51 5.6614642357 154.0562739236 B2u (2) + 65 174 5.6614642357 154.0562739236 Au (8) + 66 121 5.6614642357 154.0562739236 B1u (5) + 67 122 5.6614642357 154.0562739236 B1u (5) + 68 175 5.6614642357 154.0562739236 Au (8) + 69 123 5.6614642357 154.0562739236 B1u (5) + 70 101 6.4795863692 176.3185089667 g B1g (4) + 71 15 6.4795863692 176.3185089667 g Ag (1) + 72 16 6.4795863692 176.3185089667 g Ag (1) + 73 161 6.4795863692 176.3185089667 g B2g (7) + 74 102 6.4795863692 176.3185089667 g B1g (4) + 75 145 6.4795863692 176.3185089667 g B3g (6) + 76 162 6.4795863692 176.3185089667 g B2g (7) + 77 146 6.4795863692 176.3185089667 g B3g (6) + 78 17 6.4795863692 176.3185089667 g Ag (1) + 79 52 6.7333003711 183.2224179451 u B2u (2) + 80 80 6.7333003711 183.2224179451 u B3u (3) + 81 124 6.7333003711 183.2224179451 u B1u (5) + 82 53 6.7333003711 183.2224179451 u B2u (2) + 83 176 6.7333003711 183.2224179451 u Au (8) + 84 81 6.7333003711 183.2224179451 u B3u (3) + 85 125 6.7333003711 183.2224179451 u B1u (5) + 86 103 7.5409735014 205.2003211553 Hg B1g (4) + 87 147 7.5409735014 205.2003211553 Hg B3g (6) + 88 18 7.5409735014 205.2003211553 Hg Ag (1) + 89 163 7.5409735014 205.2003211553 Hg B2g (7) + 90 19 7.5409735014 205.2003211553 Hg Ag (1) + 91 20 8.5218118002 231.8902881589 Ag Ag (1) + 92 82 12.5828219480 342.3959922805 T1u B3u (3) + 93 54 12.5828219480 342.3959922805 T1u B2u (2) + 94 126 12.5828219480 342.3959922805 T1u B1u (5) + 95 55 15.5575778797 423.3432164611 B2u (2) + 96 177 15.5575778797 423.3432164611 Au (8) + 97 56 15.5575778797 423.3432164611 B2u (2) + 98 127 15.5575778797 423.3432164611 B1u (5) + 99 83 15.5575778797 423.3432164611 B3u (3) + 100 84 15.5575778797 423.3432164611 B3u (3) + 101 178 15.5575778797 423.3432164611 Au (8) + 102 57 15.5575778797 423.3432164611 B2u (2) + 103 85 15.5575778797 423.3432164611 B3u (3) + 104 128 15.5575778797 423.3432164611 B1u (5) + 105 129 15.5575778797 423.3432164611 B1u (5) + 106 130 18.3528276725 499.4058302717 u B1u (5) + 107 86 18.3528276725 499.4058302717 u B3u (3) + 108 131 18.3528276725 499.4058302717 u B1u (5) + 109 179 18.3528276725 499.4058302717 u Au (8) + 110 58 18.3528276725 499.4058302717 u B2u (2) + 111 59 18.3528276725 499.4058302717 u B2u (2) + 112 87 18.3528276725 499.4058302717 u B3u (3) + 113 21 18.3546790675 499.4562092898 g Ag (1) + 114 104 18.3546790675 499.4562092898 g B1g (4) + 115 164 18.3546790675 499.4562092898 g B2g (7) + 116 105 18.3546790675 499.4562092898 g B1g (4) + 117 148 18.3546790675 499.4562092898 g B3g (6) + 118 165 18.3546790675 499.4562092898 g B2g (7) + 119 149 18.3546790675 499.4562092898 g B3g (6) + 120 22 18.3546790675 499.4562092898 g Ag (1) + 121 23 18.3546790675 499.4562092898 g Ag (1) + 122 166 20.8124511665 566.3355881857 Hg B2g (7) + 123 24 20.8124511665 566.3355881857 Hg Ag (1) + 124 150 20.8124511665 566.3355881857 Hg B3g (6) + 125 106 20.8124511665 566.3355881857 Hg B1g (4) + 126 25 20.8124511665 566.3355881858 Hg Ag (1) + 127 26 27.3898922960 745.3168605501 Ag Ag (1) + 128 60 37.1205410935 1010.1012757095 T1u B2u (2) + 129 88 37.1205410935 1010.1012757096 T1u B3u (3) + 130 132 37.1205410935 1010.1012757096 T1u B1u (5) + 131 107 60.1740253643 1637.4184749102 Hg B1g (4) + 132 151 60.1740253643 1637.4184749102 Hg B3g (6) + 133 27 60.1740253643 1637.4184749102 Hg Ag (1) + 134 167 60.1740253643 1637.4184749102 Hg B2g (7) + 135 28 60.1740253643 1637.4184749102 Hg Ag (1) + 136 133 70.9902505029 1931.7429240970 u B1u (5) + 137 61 70.9902505029 1931.7429240970 u B2u (2) + 138 134 70.9902505029 1931.7429240970 u B1u (5) + 139 89 70.9902505029 1931.7429240970 u B3u (3) + 140 62 70.9902505029 1931.7429240970 u B2u (2) + 141 90 70.9902505029 1931.7429240970 u B3u (3) + 142 180 70.9902505029 1931.7429240970 u Au (8) + 143 29 80.1161730123 2180.0719003793 Ag Ag (1) + 144 135 106.4026376594 2895.3629681225 T1u B1u (5) + 145 91 106.4026376594 2895.3629681225 T1u B3u (3) + 146 63 106.4026376595 2895.3629681226 T1u B2u (2) + 147 168 180.3559653291 4907.7353210475 Hg B2g (7) + 148 30 180.3559653291 4907.7353210475 Hg Ag (1) + 149 108 180.3559653291 4907.7353210475 Hg B1g (4) + 150 152 180.3559653291 4907.7353210475 Hg B3g (6) + 151 31 180.3559653291 4907.7353210475 Hg Ag (1) + 152 32 217.9033384469 5929.4512866190 Ag Ag (1) + 153 33 244.9521480582 6665.4868154649 g Ag (1) + 154 34 244.9521480582 6665.4868154649 g Ag (1) + 155 109 244.9521480582 6665.4868154649 g B1g (4) + 156 153 244.9521480582 6665.4868154650 g B3g (6) + 157 154 244.9521480582 6665.4868154650 g Ag (6) + 158 35 244.9521480582 6665.4868154650 g B3g (1) + 159 169 244.9521480582 6665.4868154650 g B2g (7) + 160 110 244.9521480582 6665.4868154650 g B1g (4) + 161 170 244.9521480582 6665.4868154650 g B2g (7) + 162 92 290.6823454398 7909.8687493741 u B3u (3) + 163 181 290.6823454398 7909.8687493741 u Au (8) + 164 136 290.6823454398 7909.8687493741 u B1u (5) + 165 93 290.6823454398 7909.8687493741 u B3u (3) + 166 64 290.6823454398 7909.8687493741 u B2u (2) + 167 137 290.6823454398 7909.8687493741 u B1u (5) + 168 65 290.6823454398 7909.8687493741 u B2u (2) + 169 66 297.6104893929 8098.3931307323 T1u B2u (2) + 170 94 297.6104893929 8098.3931307323 T1u B3u (3) + 171 138 297.6104893929 8098.3931307324 T1u B1u (5) + 172 36 555.7062303246 15121.5352911310 Hg Ag (1) + 173 171 555.7062303246 15121.5352911310 Hg B2g (7) + 174 111 555.7062303246 15121.5352911311 Hg B1g (4) + 175 155 555.7062303246 15121.5352911311 Hg B3g (6) + 176 37 555.7062303246 15121.5352911311 Hg Ag (1) + 177 38 581.4651265567 15822.4704924625 Ag Ag (1) + 178 95 836.3440250718 22758.0779205280 T1u B3u (3) + 179 67 836.3440250718 22758.0779205280 T1u B2u (2) + 180 139 836.3440250718 22758.0779205280 T1u B1u (5) + 181 39 2066.9713982451 56245.1511944812 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815888590 -579.1014738031 Ag Ag (1) + 2 2 -1.5426228960 -41.9769030643 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 112 -0.3832006442 -10.4274196476 T1u B1u (5) + 4 68 -0.3832006442 -10.4274196476 T1u B3u (3) + 5 40 -0.3832006442 -10.4274196476 T1u B2u (2) + 6 3 -0.1247246296 -3.3939297160 Ag Ag (1) + 7 113 -0.0729341811 -1.9846399638 T1u B1u (5) + 8 41 -0.0729341811 -1.9846399638 T1u B2u (2) + 9 69 -0.0729341811 -1.9846399638 T1u B3u (3) + 10 140 0.1303568250 3.5471895427 Hg B3g (6) + 11 4 0.1303568250 3.5471895427 Hg Ag (1) + 12 5 0.1303568250 3.5471895427 Hg Ag (1) + 13 156 0.1303568250 3.5471895427 Hg B2g (7) + 14 96 0.1303568250 3.5471895427 Hg B1g (4) + 15 114 0.2390240343 6.5041746387 T1u B1u (5) + 16 70 0.2390240343 6.5041746387 T1u B3u (3) + 17 42 0.2390240343 6.5041746387 T1u B2u (2) + 18 6 0.4049905462 11.0203530247 Ag Ag (1) + 19 71 0.6560050426 17.8508047258 u B3u (3) + 20 43 0.6560050426 17.8508047258 u B2u (2) + 21 72 0.6560050426 17.8508047258 u B3u (3) + 22 115 0.6560050426 17.8508047258 u B1u (5) + 23 44 0.6560050426 17.8508047258 u B2u (2) + 24 116 0.6560050426 17.8508047258 u B1u (5) + 25 172 0.6560050426 17.8508047259 u Au (8) + 26 157 0.8936545793 24.3175773844 Hg B2g (7) + 27 141 0.8936545793 24.3175773844 Hg B3g (6) + 28 7 0.8936545793 24.3175773844 Hg Ag (1) + 29 8 0.8936545793 24.3175773844 Hg Ag (1) + 30 97 0.8936545793 24.3175773844 Hg B1g (4) + 31 117 1.2786929672 34.7950045802 T1u B1u (5) + 32 73 1.2786929672 34.7950045802 T1u B3u (3) + 33 45 1.2786929672 34.7950045802 T1u B2u (2) + 34 98 2.2008099304 59.8870828061 g B1g (4) + 35 158 2.2008099304 59.8870828061 g B2g (7) + 36 9 2.2008099304 59.8870828061 g Ag (1) + 37 10 2.2008099304 59.8870828061 g Ag (1) + 38 11 2.2008099304 59.8870828061 g Ag (1) + 39 142 2.2008099304 59.8870828061 g B3g (6) + 40 159 2.2008099304 59.8870828061 g B2g (7) + 41 143 2.2008099304 59.8870828061 g B3g (6) + 42 99 2.2008099304 59.8870828061 g B1g (4) + 43 12 2.3588632782 64.1879330514 Ag Ag (1) + 44 46 2.4314682841 66.1636157031 u B2u (2) + 45 74 2.4314682841 66.1636157031 u B3u (3) + 46 75 2.4314682841 66.1636157031 u B3u (3) + 47 47 2.4314682841 66.1636157031 u B2u (2) + 48 118 2.4314682841 66.1636157031 u B1u (5) + 49 119 2.4314682841 66.1636157031 u B1u (5) + 50 173 2.4314682841 66.1636157031 u Au (8) + 51 160 2.8074512218 76.3946315728 Hg B2g (7) + 52 100 2.8074512218 76.3946315728 Hg B1g (4) + 53 13 2.8074512218 76.3946315728 Hg Ag (1) + 54 14 2.8074512218 76.3946315728 Hg Ag (1) + 55 144 2.8074512218 76.3946315728 Hg B3g (6) + 56 120 4.2746837983 116.3200597498 T1u B1u (5) + 57 76 4.2746837983 116.3200597498 T1u B3u (3) + 58 48 4.2746837983 116.3200597498 T1u B2u (2) + 59 77 5.6823276965 154.6239975528 B3u (3) + 60 78 5.6823276965 154.6239975528 B3u (3) + 61 49 5.6823276965 154.6239975528 B2u (2) + 62 121 5.6823276965 154.6239975528 B1u (5) + 63 50 5.6823276965 154.6239975528 B2u (2) + 64 174 5.6823276965 154.6239975528 Au (8) + 65 122 5.6823276965 154.6239975528 B1u (5) + 66 175 5.6823276965 154.6239975528 Au (8) + 67 79 5.6823276965 154.6239975528 B2u (3) + 68 51 5.6823276965 154.6239975528 B3u (2) + 69 123 5.6823276965 154.6239975529 B1u (5) + 70 15 6.5298746305 177.6869221255 g Ag (1) + 71 101 6.5298746305 177.6869221255 g B1g (4) + 72 161 6.5298746305 177.6869221255 g B2g (7) + 73 16 6.5298746305 177.6869221255 g Ag (1) + 74 145 6.5298746305 177.6869221255 g B3g (6) + 75 102 6.5298746305 177.6869221255 g B1g (4) + 76 146 6.5298746305 177.6869221255 g B3g (6) + 77 162 6.5298746305 177.6869221255 g B2g (7) + 78 17 6.5298746305 177.6869221255 g Ag (1) + 79 80 6.8376930853 186.0630881161 u B3u (3) + 80 52 6.8376930853 186.0630881161 u B2u (2) + 81 124 6.8376930853 186.0630881161 u B1u (5) + 82 176 6.8376930853 186.0630881161 u Au (8) + 83 125 6.8376930853 186.0630881161 u B1u (5) + 84 53 6.8376930853 186.0630881161 u B2u (2) + 85 81 6.8376930853 186.0630881161 u B3u (3) + 86 147 7.7102515265 209.8066103990 Hg B3g (6) + 87 18 7.7102515265 209.8066103990 Hg Ag (1) + 88 163 7.7102515265 209.8066103990 Hg B2g (7) + 89 19 7.7102515265 209.8066103990 Hg Ag (1) + 90 103 7.7102515265 209.8066103990 Hg B1g (4) + 91 20 8.6370393958 235.0257904404 Ag Ag (1) + 92 54 12.7018068238 345.6337353556 T1u B2u (2) + 93 82 12.7018068238 345.6337353556 T1u B3u (3) + 94 126 12.7018068238 345.6337353557 T1u B1u (5) + 95 55 15.6107395783 424.7898198233 B2u (2) + 96 177 15.6107395783 424.7898198233 Au (8) + 97 56 15.6107395783 424.7898198233 B2u (2) + 98 83 15.6107395783 424.7898198233 B3u (3) + 99 178 15.6107395783 424.7898198233 Au (8) + 100 127 15.6107395783 424.7898198233 B1u (5) + 101 84 15.6107395783 424.7898198233 B3u (3) + 102 128 15.6107395783 424.7898198233 B1u (5) + 103 57 15.6107395783 424.7898198233 B2u (2) + 104 85 15.6107395783 424.7898198233 B3u (3) + 105 129 15.6107395783 424.7898198233 B1u (5) + 106 21 18.4405537769 501.7929789308 g Ag (1) + 107 22 18.4405537769 501.7929789308 g Ag (1) + 108 104 18.4405537769 501.7929789308 g B1g (4) + 109 164 18.4405537769 501.7929789308 g B2g (7) + 110 105 18.4405537769 501.7929789308 g B1g (4) + 111 148 18.4405537769 501.7929789308 g B3g (6) + 112 149 18.4405537769 501.7929789308 g B3g (6) + 113 165 18.4405537769 501.7929789308 g B2g (7) + 114 23 18.4405537769 501.7929789308 g Ag (1) + 115 130 18.4659919720 502.4851874111 u B1u (5) + 116 179 18.4659919720 502.4851874111 u Au (8) + 117 131 18.4659919720 502.4851874111 u B3u (5) + 118 86 18.4659919720 502.4851874111 u B1u (3) + 119 58 18.4659919720 502.4851874111 u B2u (2) + 120 87 18.4659919720 502.4851874111 u B3u (3) + 121 59 18.4659919720 502.4851874111 u B2u (2) + 122 24 20.9300073667 569.5344550204 Hg Ag (1) + 123 106 20.9300073667 569.5344550204 Hg B1g (4) + 124 25 20.9300073667 569.5344550204 Hg Ag (1) + 125 166 20.9300073667 569.5344550204 Hg B2g (7) + 126 150 20.9300073667 569.5344550204 Hg B3g (6) + 127 26 27.4658251515 747.3830985948 Ag Ag (1) + 128 60 37.1887186594 1011.9564815959 T1u B2u (2) + 129 88 37.1887186594 1011.9564815960 T1u B3u (3) + 130 132 37.1887186594 1011.9564815961 T1u B1u (5) + 131 107 60.2319647614 1638.9950860566 Hg B1g (4) + 132 151 60.2319647614 1638.9950860566 Hg B3g (6) + 133 167 60.2319647614 1638.9950860566 Hg B2g (7) + 134 27 60.2319647614 1638.9950860566 Hg Ag (1) + 135 28 60.2319647614 1638.9950860566 Hg Ag (1) + 136 89 71.0494290969 1933.3532555069 u B3u (3) + 137 133 71.0494290969 1933.3532555069 u B1u (5) + 138 180 71.0494290969 1933.3532555069 u Au (8) + 139 134 71.0494290969 1933.3532555069 u B1u (5) + 140 90 71.0494290969 1933.3532555069 u B3u (3) + 141 61 71.0494290969 1933.3532555069 u B2u (2) + 142 62 71.0494290969 1933.3532555069 u B2u (2) + 143 29 80.1520764595 2181.0488828448 Ag Ag (1) + 144 91 106.4321323174 2896.1655585684 T1u B3u (3) + 145 135 106.4321323174 2896.1655585684 T1u B1u (5) + 146 63 106.4321323174 2896.1655585684 T1u B2u (2) + 147 30 180.3763454719 4908.2898929279 Hg Ag (1) + 148 168 180.3763454719 4908.2898929279 Hg B2g (7) + 149 108 180.3763454719 4908.2898929279 Hg B1g (4) + 150 152 180.3763454719 4908.2898929279 Hg B3g (6) + 151 31 180.3763454719 4908.2898929279 Hg Ag (1) + 152 32 217.9173852230 5929.8335188285 Ag Ag (1) + 153 33 244.9720237357 6666.0276601454 g Ag (1) + 154 34 244.9720237357 6666.0276601454 g Ag (1) + 155 109 244.9720237357 6666.0276601454 g B1g (4) + 156 35 244.9720237357 6666.0276601454 g Ag (1) + 157 153 244.9720237357 6666.0276601454 g B3g (6) + 158 110 244.9720237357 6666.0276601454 g B1g (4) + 159 154 244.9720237357 6666.0276601454 g B3g (6) + 160 169 244.9720237357 6666.0276601454 g B2g (7) + 161 170 244.9720237357 6666.0276601454 g B2g (7) + 162 92 290.6962584758 7910.2473423307 u B3u (3) + 163 93 290.6962584758 7910.2473423307 u B3u (3) + 164 181 290.6962584758 7910.2473423307 u Au (8) + 165 64 290.6962584758 7910.2473423307 u B2u (2) + 166 136 290.6962584758 7910.2473423307 u B1u (5) + 167 65 290.6962584758 7910.2473423307 u B2u (2) + 168 137 290.6962584758 7910.2473423307 u B1u (5) + 169 66 297.6208474602 8098.6749880731 T1u B2u (2) + 170 94 297.6208474602 8098.6749880732 T1u B3u (3) + 171 138 297.6208474602 8098.6749880733 T1u B1u (5) + 172 36 555.7116191706 15121.6819290868 Hg Ag (1) + 173 171 555.7116191706 15121.6819290869 Hg B2g (7) + 174 155 555.7116191706 15121.6819290869 Hg B3g (6) + 175 111 555.7116191706 15121.6819290869 Hg B1g (4) + 176 37 555.7116191706 15121.6819290869 Hg Ag (1) + 177 38 581.4697993153 15822.5976446901 Ag Ag (1) + 178 67 836.3470291277 22758.1596650456 T1u B2u (2) + 179 95 836.3470291277 22758.1596650456 T1u B3u (3) + 180 139 836.3470291277 22758.1596650456 T1u B1u (5) + 181 39 2066.9729457808 56245.1933050688 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 9.41/ 4.09 seconds. +--executable xvscf finished with status 0 in 4.17 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 356509 AO integrals were read. + 581941 MO integrals (Spin case AAAA) were written to HF2AA. + 581941 MO integrals (Spin case BBBB) were written to HF2BB. + 1161421 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1820398 AO integrals were read. + 2447550 MO integrals (Spin case AAAA) were written to HF2AA. + 2447550 MO integrals (Spin case BBBB) were written to HF2BB. + 4895100 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 3168126 AO integrals were read. + 4535271 MO integrals (Spin case AAAA) were written to HF2AA. + 4535271 MO integrals (Spin case BBBB) were written to HF2BB. + 9056532 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 7393486 AO integrals were read. + 9564672 MO integrals (Spin case AAAA) were written to HF2AA. + 9564672 MO integrals (Spin case BBBB) were written to HF2BB. + 19129344 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.4115587 1 92 106.4026377 3 + 2 -2.0585373 1 93 290.6823454 3 + 3 -1.3269150 2 94 290.6823454 3 + 4 -1.3269150 3 95 297.6104894 3 + 5 -1.3269150 5 96 836.3440251 3 + 6 -0.1391520 1 97 0.1188539 4 + 7 0.1188539 1 98 0.8149385 4 + 8 0.1188539 1 99 2.1889794 4 + 9 0.3580059 1 100 2.1889794 4 + 10 0.8149385 1 101 2.6445900 4 + 11 0.8149385 1 102 6.4795864 4 + 12 2.1889794 1 103 6.4795864 4 + 13 2.1889794 1 104 7.5409735 4 + 14 2.1889794 1 105 18.3546791 4 + 15 2.2541614 1 106 18.3546791 4 + 16 2.6445900 1 107 20.8124512 4 + 17 2.6445900 1 108 60.1740254 4 + 18 6.4795864 1 109 180.3559653 4 + 19 6.4795864 1 110 244.9521481 4 + 20 6.4795864 1 111 244.9521481 4 + 21 7.5409735 1 112 555.7062303 4 + 22 7.5409735 1 113 -0.0927293 5 + 23 8.5218118 1 114 0.1752095 5 + 24 18.3546791 1 115 0.6499760 5 + 25 18.3546791 1 116 0.6499760 5 + 26 18.3546791 1 117 1.1478650 5 + 27 20.8124512 1 118 2.3856606 5 + 28 20.8124512 1 119 2.3856606 5 + 29 27.3898923 1 120 4.1235628 5 + 30 60.1740254 1 121 5.6614642 5 + 31 60.1740254 1 122 5.6614642 5 + 32 80.1161730 1 123 5.6614642 5 + 33 180.3559653 1 124 6.7333004 5 + 34 180.3559653 1 125 6.7333004 5 + 35 217.9033384 1 126 12.5828219 5 + 36 244.9521481 1 127 15.5575779 5 + 37 244.9521481 1 128 15.5575779 5 + 38 244.9521481 1 129 15.5575779 5 + 39 555.7062303 1 130 18.3528277 5 + 40 555.7062303 1 131 18.3528277 5 + 41 581.4651266 1 132 37.1205411 5 + 42 2066.9713982 1 133 70.9902505 5 + 43 -0.0927293 2 134 70.9902505 5 + 44 0.1752095 2 135 106.4026377 5 + 45 0.6499760 2 136 290.6823454 5 + 46 0.6499760 2 137 290.6823454 5 + 47 1.1478650 2 138 297.6104894 5 + 48 2.3856606 2 139 836.3440251 5 + 49 2.3856606 2 140 0.1188539 6 + 50 4.1235628 2 141 0.8149385 6 + 51 5.6614642 2 142 2.1889794 6 + 52 5.6614642 2 143 2.1889794 6 + 53 5.6614642 2 144 2.6445900 6 + 54 6.7333004 2 145 6.4795864 6 + 55 6.7333004 2 146 6.4795864 6 + 56 12.5828219 2 147 7.5409735 6 + 57 15.5575779 2 148 18.3546791 6 + 58 15.5575779 2 149 18.3546791 6 + 59 15.5575779 2 150 20.8124512 6 + 60 18.3528277 2 151 60.1740254 6 + 61 18.3528277 2 152 180.3559653 6 + 62 37.1205411 2 153 244.9521481 6 + 63 70.9902505 2 154 244.9521481 6 + 64 70.9902505 2 155 555.7062303 6 + 65 106.4026377 2 156 0.1188539 7 + 66 290.6823454 2 157 0.8149385 7 + 67 290.6823454 2 158 2.1889794 7 + 68 297.6104894 2 159 2.1889794 7 + 69 836.3440251 2 160 2.6445900 7 + 70 -0.0927293 3 161 6.4795864 7 + 71 0.1752095 3 162 6.4795864 7 + 72 0.6499760 3 163 7.5409735 7 + 73 0.6499760 3 164 18.3546791 7 + 74 1.1478650 3 165 18.3546791 7 + 75 2.3856606 3 166 20.8124512 7 + 76 2.3856606 3 167 60.1740254 7 + 77 4.1235628 3 168 180.3559653 7 + 78 5.6614642 3 169 244.9521481 7 + 79 5.6614642 3 170 244.9521481 7 + 80 5.6614642 3 171 555.7062303 7 + 81 6.7333004 3 172 0.6499760 8 + 82 6.7333004 3 173 2.3856606 8 + 83 12.5828219 3 174 5.6614642 8 + 84 15.5575779 3 175 5.6614642 8 + 85 15.5575779 3 176 6.7333004 8 + 86 15.5575779 3 177 15.5575779 8 + 87 18.3528277 3 178 15.5575779 8 + 88 18.3528277 3 179 18.3528277 8 + 89 37.1205411 3 180 70.9902505 8 + 90 70.9902505 3 181 290.6823454 8 + 91 70.9902505 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.2815889 1 92 290.6962585 3 + 2 -1.5426229 1 93 290.6962585 3 + 3 -0.1247246 1 94 297.6208475 3 + 4 0.1303568 1 95 836.3470291 3 + 5 0.1303568 1 96 0.1303568 4 + 6 0.4049905 1 97 0.8936546 4 + 7 0.8936546 1 98 2.2008099 4 + 8 0.8936546 1 99 2.2008099 4 + 9 2.2008099 1 100 2.8074512 4 + 10 2.2008099 1 101 6.5298746 4 + 11 2.2008099 1 102 6.5298746 4 + 12 2.3588633 1 103 7.7102515 4 + 13 2.8074512 1 104 18.4405538 4 + 14 2.8074512 1 105 18.4405538 4 + 15 6.5298746 1 106 20.9300074 4 + 16 6.5298746 1 107 60.2319648 4 + 17 6.5298746 1 108 180.3763455 4 + 18 7.7102515 1 109 244.9720237 4 + 19 7.7102515 1 110 244.9720237 4 + 20 8.6370394 1 111 555.7116192 4 + 21 18.4405538 1 112 -0.3832006 5 + 22 18.4405538 1 113 -0.0729342 5 + 23 18.4405538 1 114 0.2390240 5 + 24 20.9300074 1 115 0.6560050 5 + 25 20.9300074 1 116 0.6560050 5 + 26 27.4658252 1 117 1.2786930 5 + 27 60.2319648 1 118 2.4314683 5 + 28 60.2319648 1 119 2.4314683 5 + 29 80.1520765 1 120 4.2746838 5 + 30 180.3763455 1 121 5.6823277 5 + 31 180.3763455 1 122 5.6823277 5 + 32 217.9173852 1 123 5.6823277 5 + 33 244.9720237 1 124 6.8376931 5 + 34 244.9720237 1 125 6.8376931 5 + 35 244.9720237 1 126 12.7018068 5 + 36 555.7116192 1 127 15.6107396 5 + 37 555.7116192 1 128 15.6107396 5 + 38 581.4697993 1 129 15.6107396 5 + 39 2066.9729458 1 130 18.4659920 5 + 40 -0.3832006 2 131 18.4659920 5 + 41 -0.0729342 2 132 37.1887187 5 + 42 0.2390240 2 133 71.0494291 5 + 43 0.6560050 2 134 71.0494291 5 + 44 0.6560050 2 135 106.4321323 5 + 45 1.2786930 2 136 290.6962585 5 + 46 2.4314683 2 137 290.6962585 5 + 47 2.4314683 2 138 297.6208475 5 + 48 4.2746838 2 139 836.3470291 5 + 49 5.6823277 2 140 0.1303568 6 + 50 5.6823277 2 141 0.8936546 6 + 51 5.6823277 2 142 2.2008099 6 + 52 6.8376931 2 143 2.2008099 6 + 53 6.8376931 2 144 2.8074512 6 + 54 12.7018068 2 145 6.5298746 6 + 55 15.6107396 2 146 6.5298746 6 + 56 15.6107396 2 147 7.7102515 6 + 57 15.6107396 2 148 18.4405538 6 + 58 18.4659920 2 149 18.4405538 6 + 59 18.4659920 2 150 20.9300074 6 + 60 37.1887187 2 151 60.2319648 6 + 61 71.0494291 2 152 180.3763455 6 + 62 71.0494291 2 153 244.9720237 6 + 63 106.4321323 2 154 244.9720237 6 + 64 290.6962585 2 155 555.7116192 6 + 65 290.6962585 2 156 0.1303568 7 + 66 297.6208475 2 157 0.8936546 7 + 67 836.3470291 2 158 2.2008099 7 + 68 -0.3832006 3 159 2.2008099 7 + 69 -0.0729342 3 160 2.8074512 7 + 70 0.2390240 3 161 6.5298746 7 + 71 0.6560050 3 162 6.5298746 7 + 72 0.6560050 3 163 7.7102515 7 + 73 1.2786930 3 164 18.4405538 7 + 74 2.4314683 3 165 18.4405538 7 + 75 2.4314683 3 166 20.9300074 7 + 76 4.2746838 3 167 60.2319648 7 + 77 5.6823277 3 168 180.3763455 7 + 78 5.6823277 3 169 244.9720237 7 + 79 5.6823277 3 170 244.9720237 7 + 80 6.8376931 3 171 555.7116192 7 + 81 6.8376931 3 172 0.6560050 8 + 82 12.7018068 3 173 2.4314683 8 + 83 15.6107396 3 174 5.6823277 8 + 84 15.6107396 3 175 5.6823277 8 + 85 15.6107396 3 176 6.8376931 8 + 86 18.4659920 3 177 15.6107396 8 + 87 18.4659920 3 178 15.6107396 8 + 88 37.1887187 3 179 18.4659920 8 + 89 71.0494291 3 180 71.0494291 8 + 90 71.0494291 3 181 290.6962585 8 + 91 106.4321323 3 +------------------------------------------------------------------------ + -21.4115587357417 -2.05853727716907 -1.32691501564112 + -1.32691501564111 -1.32691501564113 -0.139151991099759 + 0.118853923510058 0.118853923510066 0.358005897801788 + 0.814938490343467 0.814938490343489 2.18897939675172 + 2.18897939675172 2.18897939675174 2.25416144211568 + 2.64459000010743 2.64459000010746 6.47958636923485 + 6.47958636923487 6.47958636923491 7.54097350138193 + 7.54097350138202 8.52181180023876 18.3546790675028 + 18.3546790675029 18.3546790675030 20.8124511665124 + 20.8124511665126 27.3898922959615 60.1740253643322 + 60.1740253643324 80.1161730123309 180.355965329108 + 180.355965329108 217.903338446917 244.952148058188 + 244.952148058188 244.952148058189 555.706230324587 + 555.706230324588 581.465126556651 2066.97139824509 + -9.272929971557996E-002 0.175209487190242 0.649976039354553 + 0.649976039354560 1.14786504596045 2.38566062953420 + 2.38566062953420 4.12356283687836 5.66146423572297 + 5.66146423572298 5.66146423572298 6.73330037108926 + 6.73330037108929 12.5828219479843 15.5575778797444 + 15.5575778797445 15.5575778797445 18.3528276725414 + 18.3528276725415 37.1205410934572 70.9902505029207 + 70.9902505029208 106.402637659451 290.682345439816 + 290.682345439817 297.610489392915 836.344025071803 + -9.272929971561328E-002 0.175209487190223 0.649976039354558 + 0.649976039354565 1.14786504596044 2.38566062953420 + 2.38566062953421 4.12356283687831 5.66146423572296 + 5.66146423572297 5.66146423572298 6.73330037108927 + 6.73330037108930 12.5828219479839 15.5575778797445 + 15.5575778797445 15.5575778797446 18.3528276725414 + 18.3528276725415 37.1205410934591 70.9902505029207 + 70.9902505029208 106.402637659449 290.682345439815 + 290.682345439816 297.610489392917 836.344025071803 + 0.118853923510061 0.814938490343461 2.18897939675173 + 2.18897939675173 2.64459000010758 6.47958636923485 + 6.47958636923488 7.54097350138187 18.3546790675028 + 18.3546790675028 20.8124511665125 60.1740253643321 + 180.355965329108 244.952148058189 244.952148058190 + 555.706230324588 -9.272929971558783E-002 0.175209487190249 + 0.649976039354556 0.649976039354558 1.14786504596045 + 2.38566062953421 2.38566062953421 4.12356283687833 + 5.66146423572299 5.66146423572299 5.66146423572302 + 6.73330037108927 6.73330037108932 12.5828219479847 + 15.5575778797445 15.5575778797446 15.5575778797446 + 18.3528276725414 18.3528276725414 37.1205410934596 + 70.9902505029206 70.9902505029207 106.402637659449 + 290.682345439815 290.682345439816 297.610489392920 + 836.344025071803 0.118853923510024 0.814938490343412 + 2.18897939675173 2.18897939675175 2.64459000010746 + 6.47958636923488 6.47958636923489 7.54097350138190 + 18.3546790675028 18.3546790675029 20.8124511665125 + 60.1740253643321 180.355965329108 244.952148058189 + 244.952148058189 555.706230324588 0.118853923510082 + 0.814938490343304 2.18897939675171 2.18897939675174 + 2.64459000010736 6.47958636923487 6.47958636923489 + 7.54097350138198 18.3546790675028 18.3546790675028 + 20.8124511665124 60.1740253643323 180.355965329108 + 244.952148058189 244.952148058190 555.706230324587 + 0.649976039354571 2.38566062953423 5.66146423572298 + 5.66146423572300 6.73330037108929 15.5575778797445 + 15.5575778797445 18.3528276725414 70.9902505029209 + 290.682345439815 + -21.2815888589901 -1.54262289598663 -0.124724629619406 + 0.130356824956580 0.130356824956599 0.404990546151862 + 0.893654579296320 0.893654579296329 2.20080993038013 + 2.20080993038014 2.20080993038015 2.35886327820620 + 2.80745122178645 2.80745122178647 6.52987463053649 + 6.52987463053651 6.52987463053655 7.71025152653634 + 7.71025152653639 8.63703939581482 18.4405537768731 + 18.4405537768732 18.4405537768734 20.9300073667112 + 20.9300073667112 27.4658251514983 60.2319647613574 + 60.2319647613575 80.1520764594730 180.376345471943 + 180.376345471944 217.917385223000 244.972023735675 + 244.972023735676 244.972023735676 555.711619170631 + 555.711619170633 581.469799315315 2066.97294578080 + -0.383200644169692 -7.293418106007221E-002 0.239024034281980 + 0.656005042575292 0.656005042575304 1.27869296715745 + 2.43146828408248 2.43146828408249 4.27468379831904 + 5.68232769646138 5.68232769646139 5.68232769646140 + 6.83769308531589 6.83769308531595 12.7018068238170 + 15.6107395783214 15.6107395783214 15.6107395783215 + 18.4659919719871 18.4659919719872 37.1887186594098 + 71.0494290969010 71.0494290969011 106.432132317405 + 290.696258475807 290.696258475808 297.620847460226 + 836.347029127730 -0.383200644169699 -7.293418106007105E-002 + 0.239024034281937 0.656005042575292 0.656005042575295 + 1.27869296715742 2.43146828408249 2.43146828408249 + 4.27468379831899 5.68232769646134 5.68232769646138 + 5.68232769646140 6.83769308531588 6.83769308531599 + 12.7018068238179 15.6107395783214 15.6107395783214 + 15.6107395783215 18.4659919719871 18.4659919719871 + 37.1887186594137 71.0494290969008 71.0494290969009 + 106.432132317404 290.696258475806 290.696258475807 + 297.620847460229 836.347029127730 0.130356824956782 + 0.893654579296352 2.20080993038013 2.20080993038017 + 2.80745122178645 6.52987463053649 6.52987463053652 + 7.71025152653640 18.4405537768732 18.4405537768733 + 20.9300073667112 60.2319647613572 180.376345471943 + 244.972023735676 244.972023735677 555.711619170633 + -0.383200644169731 -7.293418106009131E-002 0.239024034281936 + 0.656005042575301 0.656005042575304 1.27869296715738 + 2.43146828408250 2.43146828408250 4.27468379831893 + 5.68232769646138 5.68232769646139 5.68232769646140 + 6.83769308531591 6.83769308531593 12.7018068238187 + 15.6107395783214 15.6107395783215 15.6107395783215 + 18.4659919719869 18.4659919719871 37.1887186594145 + 71.0494290969008 71.0494290969009 106.432132317404 + 290.696258475807 290.696258475808 297.620847460231 + 836.347029127730 0.130356824956541 0.893654579296319 + 2.20080993038015 2.20080993038016 2.80745122178666 + 6.52987463053651 6.52987463053653 7.71025152653628 + 18.4405537768733 18.4405537768733 20.9300073667113 + 60.2319647613572 180.376345471943 244.972023735676 + 244.972023735677 555.711619170633 0.130356824956654 + 0.893654579296214 2.20080993038013 2.20080993038015 + 2.80745122178642 6.52987463053651 6.52987463053653 + 7.71025152653637 18.4405537768732 18.4405537768733 + 20.9300073667112 60.2319647613574 180.376345471943 + 244.972023735677 244.972023735678 555.711619170632 + 0.656005042575307 2.43146828408251 5.68232769646139 + 5.68232769646140 6.83769308531591 15.6107395783214 + 15.6107395783214 18.4659919719871 71.0494290969008 + 290.696258475807 + @CHECKOUT-I, Total execution time (CPU/WALL): 30.10/ 178.23 seconds. +--executable xvtran finished with status 0 in 178.31 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 15296473 + PPPH 1748211 + PPHH 51282 + PHPH 31479 + PHHH 1956 + HHHH 33 + + TOTAL 17129434 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16366993 + PPPH 745704 + PPHH 9357 + PHPH 7152 + PHHH 222 + HHHH 6 + + TOTAL 17129434 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 31629464 + PPPH1H 1808676 + PPPH2H 720696 + PPHH 42710 + PHPH1P 6900 + PHPH2P 32592 + PHHH1P 465 + PHHH2P 876 + HHHH 18 + + TOTAL 34242397 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372457388429 a.u. + E2(AA) = -0.037799029076 a.u. + E2(BB) = -0.001102295108 a.u. + E2(AB) = -0.132773204160 a.u. + E2(SINGLE) = -0.003199502252 a.u. + E2(TOT) = -0.171674528345 a.u. + Total MP2 energy = -74.547331419026 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 74 47]-0.01106 [ 5 4 117 74]-0.01106 [ 5 3 117 47]-0.01106 +[ 4 3 98 11]-0.01040 [ 5 4 160 17] 0.00998 [ 4 3 101 16] 0.00940 +[ 5 4 157 10] 0.00914 [ 5 3 141 10] 0.00888 [ 4 3 101 11] 0.00873 +[ 5 4 157 17]-0.00863 [ 5 4 114 74]-0.00834 [ 5 3 114 47]-0.00834 +[ 4 3 74 44]-0.00834 [ 5 3 117 44]-0.00834 [ 4 3 71 47]-0.00834 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19803 symmetry allowed elements): 0.0689680899. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 126 112] 0.00143 [ 2 1 82 68] 0.00143 [ 2 1 54 40] 0.00143 +[ 2 1 48 40]-0.00115 [ 2 1 120 112]-0.00115 [ 2 1 76 68]-0.00115 +[ 2 1 126 117] 0.00092 [ 2 1 82 73] 0.00092 [ 2 1 54 45] 0.00092 +[ 2 1 82 70] 0.00073 [ 2 1 126 114] 0.00073 [ 2 1 54 42] 0.00073 +[ 2 1 60 40]-0.00073 [ 2 1 88 68]-0.00073 [ 2 1 132 112]-0.00073 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0051057157. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 10 112] 0.02099 [ 3 2 16 40] 0.01898 [ 3 2 11 40] 0.01844 +[ 4 2 157 112] 0.01818 [ 4 2 98 40] 0.01818 [ 5 2 157 68] 0.01818 +[ 3 2 98 68] 0.01818 [ 3 2 141 112] 0.01818 [ 5 2 141 40] 0.01818 +[ 4 2 11 68]-0.01791 [ 5 2 17 112]-0.01786 [ 3 2 101 68]-0.01662 +[ 3 2 144 112]-0.01662 [ 4 2 101 40]-0.01662 [ 5 2 144 40]-0.01662 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 42710 symmetry allowed elements): 0.1196990342. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 12.38/ 12.55 seconds. +--executable xintprc finished with status 0 in 12.72 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.174927416065 a.u. + The total correlation energy is -0.185594782878 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.40558747E-02. + Largest element of DIIS residual : 0.40558747E-02. + The total correlation energy is -0.187661497044 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11858237E-02. + Largest element of DIIS residual : -0.72104150E-03. + The total correlation energy is -0.188250881486 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.29525683E-03. + Largest element of DIIS residual : 0.36142166E-03. + The total correlation energy is -0.188321327107 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.12582115E-03. + Largest element of DIIS residual : 0.65480832E-04. + The total correlation energy is -0.188325683581 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.33625208E-04. + Largest element of DIIS residual : -0.11217631E-04. + The total correlation energy is -0.188325314144 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.61029317E-05. + Largest element of DIIS residual : 0.44535951E-05. + The total correlation energy is -0.188325466867 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.11016536E-05. + Largest element of DIIS residual : 0.33205861E-06. + The total correlation energy is -0.188325497745 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.13353860E-06. + Largest element of DIIS residual : -0.60973899E-07. + The total correlation energy is -0.188325484571 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.27424710E-07. + Largest element of DIIS residual : 0.20631978E-07. + The total correlation energy is -0.188325479518 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.97368231E-08. + Largest element of DIIS residual : 0.79211737E-08. + The total correlation energy is -0.188325478572 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.35285046E-08. + Largest element of DIIS residual : 0.20690033E-08. + The total correlation energy is -0.188325478323 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.92085146E-09. + Largest element of DIIS residual : -0.53856854E-09. + The total correlation energy is -0.188325478308 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.29592370E-09. + Largest element of DIIS residual : -0.17124023E-09. + The total correlation energy is -0.188325478306 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.87376068E-10. + Largest element of DIIS residual : -0.46155103E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.188325478304 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ] 0.01920 [ 2 6 ]-0.01461 [ 2 15 ]-0.01152 +[ 4 74 ] 0.00256 [ 3 47 ] 0.00256 [ 5 117 ] 0.00256 +[ 3 50 ]-0.00205 [ 5 120 ]-0.00205 [ 4 77 ]-0.00205 +[ 1 15 ]-0.00158 [ 1 23 ] 0.00133 [ 2 23 ] 0.00124 +[ 1 9 ] 0.00106 [ 1 6 ]-0.00059 [ 4 83 ] 0.00051 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 155 symmetry allowed elements): 0.0275065408. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 74 47]-0.01260 [ 5 3 117 47]-0.01260 [ 5 4 117 74]-0.01260 +[ 4 3 98 11]-0.01037 [ 5 4 160 17] 0.01015 [ 5 4 114 74]-0.00956 +[ 4 3 74 44]-0.00956 [ 5 3 117 44]-0.00956 [ 5 3 114 47]-0.00956 +[ 4 3 71 47]-0.00956 [ 5 4 117 71]-0.00956 [ 4 3 101 16] 0.00956 +[ 5 4 157 10] 0.00911 [ 5 3 141 10] 0.00885 [ 4 3 101 11] 0.00885 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19803 symmetry allowed elements): 0.0739918148. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 6 ]-0.02171 [ 2 3 ] 0.01854 [ 2 12 ] 0.00860 +[ 1 12 ] 0.00104 [ 1 20 ]-0.00088 [ 1 6 ]-0.00070 +[ 2 20 ] 0.00054 [ 2 26 ]-0.00047 [ 1 26 ] 0.00040 +[ 1 3 ] 0.00036 [ 1 29 ]-0.00010 [ 2 29 ] 0.00007 +[ 1 32 ] 0.00003 [ 2 32 ]-0.00001 [ 1 38 ]-0.00001 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 74 symmetry allowed elements): 0.0298666993. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 126 112] 0.00134 [ 2 1 82 68] 0.00134 [ 2 1 54 40] 0.00134 +[ 2 1 48 40]-0.00106 [ 2 1 120 112]-0.00106 [ 2 1 76 68]-0.00106 +[ 2 1 126 117] 0.00088 [ 2 1 82 73] 0.00088 [ 2 1 54 45] 0.00088 +[ 2 1 126 120]-0.00070 [ 2 1 54 48]-0.00070 [ 2 1 82 76]-0.00070 +[ 2 1 82 70] 0.00069 [ 2 1 126 114] 0.00069 [ 2 1 54 42] 0.00069 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2205 symmetry allowed elements): 0.0048360188. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 10 112] 0.02684 [ 3 2 11 40] 0.02358 [ 4 2 157 112] 0.02325 +[ 5 2 157 68] 0.02325 [ 4 2 98 40] 0.02325 [ 5 2 141 40] 0.02325 +[ 3 2 98 68] 0.02325 [ 3 2 141 112] 0.02325 [ 4 2 11 68]-0.02291 +[ 3 2 16 40] 0.02242 [ 5 2 17 112]-0.02111 [ 4 2 101 40]-0.01964 +[ 5 2 144 40]-0.01964 [ 3 2 101 68]-0.01964 [ 3 2 144 112]-0.01964 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 42710 symmetry allowed elements): 0.1429935613. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.174927416065 -74.547384804494 DIIS + 1 -0.185594782878 -74.558052171308 DIIS + 2 -0.187661497044 -74.560118885473 DIIS + 3 -0.188250881486 -74.560708269916 DIIS + 4 -0.188321327107 -74.560778715537 DIIS + 5 -0.188325683581 -74.560783072011 DIIS + 6 -0.188325314144 -74.560782702574 DIIS + 7 -0.188325466867 -74.560782855296 DIIS + 8 -0.188325497745 -74.560782886174 DIIS + 9 -0.188325484571 -74.560782873000 DIIS + 10 -0.188325479518 -74.560782867947 DIIS + 11 -0.188325478572 -74.560782867001 DIIS + 12 -0.188325478323 -74.560782866752 DIIS + 13 -0.188325478308 -74.560782866737 DIIS + 14 -0.188325478304 -74.560782866733 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000014943729713 + @TRPS2-I, E4ST B 0.000006955280008 + E(CCSD) = -74.560782866733 + E(CCSD(T)) = -74.563172292704 + @CHECKOUT-I, Total execution time (CPU/WALL): 30.31/ 10.14 seconds. +--executable xvcc finished with status 0 in 10.26 seconds (walltime). + The final electronic energy is -74.563172292704024 a.u. + This computation required 254.46 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 11:13:04 EDT 2024 + diff --git a/O+/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDT.txt b/O+/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDT.txt new file mode 100644 index 0000000..e942b06 --- /dev/null +++ b/O+/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDT.txt @@ -0,0 +1,2190 @@ +Starting run at: Mon Mar 25 12:51:31 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra100 + Mon Mar 25 12:51:31 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV6Z-MOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 231 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 0.90 seconds. +--executable xjoda finished with status 0 in 0.98 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 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0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 136.111000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 48.8550000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 17.5360000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 5 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 81.6280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 24.0650000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 62.8500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 1 1 + 2.77300000000000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 931614 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 8207064 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 4694161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 19773624 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33606463. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 81.51/ 83.33 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 81.68/ 84.00 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 84.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 231 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 50 + 2 34 + 3 34 + 4 22 + 5 34 + 6 22 + 7 22 + 8 13 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 3566671 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 27 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.171858630322205 0.9429987069D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.652311266882407 0.9367695814D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.175773678563004 0.1835363005D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.353865189555506 0.8070855251D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.372328714115042 0.1546590926D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372529282731819 0.2032680556D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372584617628178 0.6357134798D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372585843329276 0.1522620906D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372585958184004 0.3027394585D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372585958207139 0.3434101085D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372585958207281 0.2450109082D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372585958207438 0.3163758928D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372585958207111 0.3180178565D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -74.372585958207566 0.2208381422D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -74.372585958207523 0.7630025944D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -74.372585958207509 0.8406901841D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -74.372585958207409 0.3201195531D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 18 -74.372585958207537 0.8602865531D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 19 -74.372585958207537 0.1853881271D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 20 -74.372585958207068 0.7693878867D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 21 -74.372585958207168 0.2377311015D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 22 -74.372585958207409 0.1957641604D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 23 -74.372585958207452 0.4944062937D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 24 -74.372585958207267 0.4955189148D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 25 -74.372585958207452 0.1547716133D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 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0.7398553103D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 36 -74.372585958207281 0.1589579135D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 37 -74.372585958207267 0.1299575336D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 38 -74.372585958207239 0.2667267607D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 39 -74.372585958207225 0.6365913130D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 40 -74.372585958207196 0.4580636981D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 41 -74.372585958207154 0.2048823555D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 42 -74.372585958207083 0.2242321440D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 43 -74.372585958207267 0.5728861779D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 44 -74.372585958207239 0.5531919145D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 45 -74.372585958206969 0.2283129819D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 46 -74.372585958207338 0.4703784695D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 47 -74.372585958207111 0.1231892144D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 48 -74.372585958207168 0.1501040403D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 49 -74.372585958207466 0.2355327933D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 50 -74.372585958207054 0.1269837124D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 51 -74.372585958206869 0.4164990445D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 52 -74.372585958207011 0.6480631901D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 53 -74.372585958207068 0.4500742275D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 54 -74.372585958207196 0.1108569014D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 55 -74.372585958207139 0.9885864783D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 56 -74.372585958207196 0.3293304518D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 57 -74.372585958207267 0.9678300383D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 58 -74.372585958207239 0.7190287254D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 59 -74.372585958207154 0.2732909454D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 60 -74.372585958207168 0.3737415932D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 61 -74.372585958207139 0.3493039635D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 62 -74.372585958207253 0.3005881766D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 63 -74.372585958206912 0.1386359005D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 64 -74.372585958207026 0.3746933874D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 65 -74.372585958207125 0.2886595851D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 66 -74.372585958207154 0.8946912544D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 67 -74.372585958207253 0.5378134560D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 68 -74.372585958207523 0.2647794073D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 69 -74.372585958207551 0.9460652306D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 70 -74.372585958207068 0.5697143157D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 71 -74.372585958207097 0.8715618671D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 72 -74.372585958207054 0.6346251996D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 73 -74.372585958207281 0.2157187762D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 74 -74.372585958207182 0.1753664547D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 75 -74.372585958207154 0.1915362313D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 76 -74.372585958207353 0.1645040326D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 77 -74.372585958207267 0.7434397542D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -74.372585958207409 0.5399287961D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4115008085 -582.6365576699 Ag Ag (1) + 2 2 -2.0585082499 -56.0148572200 Ag Ag (1) + 3 51 -1.3269129202 -36.1071362108 T1u B2u (2) + 4 141 -1.3269129202 -36.1071362107 T1u B1u (5) + 5 85 -1.3269129202 -36.1071362107 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1449605800 -3.9445779201 Ag Ag (1) + 7 52 -0.0264724602 -0.7203522651 T1u B2u (2) + 8 142 -0.0264724602 -0.7203522651 T1u B1u (5) + 9 86 -0.0264724602 -0.7203522651 T1u B3u (3) + 10 4 0.2471689063 6.7258078741 Ag Ag (1) + 11 5 0.4136635079 11.2563563118 Hg Ag (1) + 12 197 0.4136635079 11.2563563118 Hg B2g (7) + 13 119 0.4136635079 11.2563563118 Hg B1g (4) + 14 175 0.4136635079 11.2563563118 Hg B3g (6) + 15 6 0.4136635079 11.2563563118 Hg Ag (1) + 16 53 0.6092399458 16.5782617467 T1u B2u (2) + 17 143 0.6092399458 16.5782617467 T1u B1u (5) + 18 87 0.6092399458 16.5782617467 T1u B3u (3) + 19 88 1.4160376265 38.5323427640 u B3u (3) + 20 144 1.4160376265 38.5323427640 u B1u (5) + 21 54 1.4160376265 38.5323427640 u B2u (2) + 22 145 1.4160376265 38.5323427640 u B1u (5) + 23 55 1.4160376265 38.5323427640 u B2u (2) + 24 89 1.4160376265 38.5323427640 u B3u (3) + 25 219 1.4160376265 38.5323427640 u Au (8) + 26 7 1.5679447624 42.6659460797 Ag Ag (1) + 27 8 1.8082269066 49.2043556290 Hg Ag (1) + 28 176 1.8082269066 49.2043556290 Hg B3g (6) + 29 120 1.8082269066 49.2043556290 Hg B1g (4) + 30 9 1.8082269066 49.2043556291 Hg Ag (1) + 31 198 1.8082269066 49.2043556291 Hg B2g (7) + 32 56 2.3537623681 64.0491302313 T1u B2u (2) + 33 146 2.3537623681 64.0491302313 T1u B1u (5) + 34 90 2.3537623681 64.0491302313 T1u B3u (3) + 35 10 4.0235168795 109.4854604247 g Ag (1) + 36 199 4.0235168795 109.4854604247 g B2g (7) + 37 177 4.0235168795 109.4854604247 g B3g (6) + 38 11 4.0235168795 109.4854604247 g Ag (1) + 39 121 4.0235168795 109.4854604247 g B1g (4) + 40 12 4.0235168795 109.4854604247 g Ag (1) + 41 178 4.0235168795 109.4854604247 g B3g (6) + 42 200 4.0235168795 109.4854604247 g B2g (7) + 43 122 4.0235168795 109.4854604247 g B1g (4) + 44 57 4.4658691890 121.5224787169 u B2u (2) + 45 147 4.4658691890 121.5224787169 u B1u (5) + 46 148 4.4658691890 121.5224787169 u B1u (5) + 47 91 4.4658691890 121.5224787169 u B3u (3) + 48 92 4.4658691890 121.5224787169 u B3u (3) + 49 58 4.4658691890 121.5224787169 u B2u (2) + 50 220 4.4658691890 121.5224787169 u Au (8) + 51 179 5.1574615137 140.3416626195 Hg B3g (6) + 52 201 5.1574615137 140.3416626195 Hg B2g (7) + 53 13 5.1574615137 140.3416626195 Hg Ag (1) + 54 123 5.1574615137 140.3416626195 Hg B1g (4) + 55 14 5.1574615137 140.3416626195 Hg Ag (1) + 56 15 5.4939987487 149.4993063487 Ag Ag (1) + 57 149 6.6957486386 182.2005833538 T1u B1u (5) + 58 59 6.6957486386 182.2005833538 T1u B2u (2) + 59 93 6.6957486386 182.2005833538 T1u B3u (3) + 60 94 8.5170621371 231.7610432551 B3u (3) + 61 150 8.5170621371 231.7610432551 B1u (5) + 62 60 8.5170621371 231.7610432551 B2u (2) + 63 95 8.5170621371 231.7610432551 B3u (3) + 64 221 8.5170621371 231.7610432551 Au (8) + 65 61 8.5170621371 231.7610432551 B2u (2) + 66 151 8.5170621371 231.7610432551 B1u (5) + 67 222 8.5170621371 231.7610432551 Au (8) + 68 152 8.5170621371 231.7610432551 B1u (5) + 69 96 8.5170621371 231.7610432551 B3u (3) + 70 62 8.5170621371 231.7610432551 B2u (2) + 71 153 11.2222148116 305.3719898343 u B1u (5) + 72 97 11.2222148116 305.3719898343 u B3u (3) + 73 63 11.2222148116 305.3719898343 u B2u (2) + 74 223 11.2222148116 305.3719898343 u Au (8) + 75 154 11.2222148116 305.3719898343 u B1u (5) + 76 64 11.2222148116 305.3719898343 u B2u (2) + 77 98 11.2222148116 305.3719898343 u B3u (3) + 78 16 11.7072197423 318.5696449563 g Ag (1) + 79 202 11.7072197423 318.5696449563 g B2g (7) + 80 124 11.7072197423 318.5696449563 g B1g (4) + 81 180 11.7072197423 318.5696449563 g B3g (6) + 82 181 11.7072197423 318.5696449563 g B3g (6) + 83 17 11.7072197423 318.5696449563 g Ag (1) + 84 203 11.7072197423 318.5696449563 g B2g (7) + 85 18 11.7072197423 318.5696449563 g Ag (1) + 86 125 11.7072197423 318.5696449563 g B1g (4) + 87 182 13.0846849964 356.0523801063 Hg B3g (6) + 88 204 13.0846849964 356.0523801063 Hg B2g (7) + 89 126 13.0846849964 356.0523801063 Hg B1g (4) + 90 19 13.0846849964 356.0523801063 Hg Ag (1) + 91 20 13.0846849964 356.0523801063 Hg Ag (1) + 92 21 16.5323528178 449.8681910300 Ag Ag (1) + 93 65 17.3781434345 472.8833237761 T1u B2u (2) + 94 155 17.3781434345 472.8833237763 T1u B1u (5) + 95 99 17.3781434345 472.8833237764 T1u B3u (3) + 96 205 19.2873043938 524.8342346133 XXXX XXXX (7) + 97 183 19.2873043938 524.8342346133 XXXX XXXX (6) + 98 22 19.2873043938 524.8342346133 XXXX XXXX (1) + 99 127 19.2873043938 524.8342346133 XXXX XXXX (4) + 100 184 19.2873043938 524.8342346133 XXXX XXXX (6) + 101 206 19.2873043938 524.8342346133 XXXX XXXX (7) + 102 128 19.2873043938 524.8342346133 XXXX XXXX (4) + 103 23 19.2873043938 524.8342346133 XXXX XXXX (1) + 104 185 19.2873043938 524.8342346133 XXXX XXXX (6) + 105 24 19.2873043938 524.8342346133 XXXX XXXX (1) + 106 129 19.2873043938 524.8342346133 XXXX XXXX (4) + 107 207 19.2873043938 524.8342346133 XXXX XXXX (7) + 108 25 19.2873043938 524.8342346133 XXXX XXXX (1) + 109 224 25.1585635446 684.5993184060 Au (8) + 110 100 25.1585635446 684.5993184060 B3u (3) + 111 156 25.1585635446 684.5993184060 B1u (5) + 112 66 25.1585635446 684.5993184060 B2u (2) + 113 101 25.1585635446 684.5993184060 B3u (3) + 114 157 25.1585635446 684.5993184060 B1u (5) + 115 225 25.1585635446 684.5993184060 Au (8) + 116 67 25.1585635446 684.5993184060 B2u (2) + 117 158 25.1585635446 684.5993184060 B1u (5) + 118 68 25.1585635446 684.5993184060 B2u (2) + 119 102 25.1585635446 684.5993184060 B3u (3) + 120 69 27.0837938595 736.9874986368 u B2u (2) + 121 159 27.0837938595 736.9874986368 u B1u (5) + 122 103 27.0837938595 736.9874986368 u B3u (3) + 123 104 27.0837938595 736.9874986368 u B3u (3) + 124 160 27.0837938595 736.9874986368 u B1u (5) + 125 226 27.0837938595 736.9874986368 u Au (8) + 126 70 27.0837938595 736.9874986368 u B2u (2) + 127 26 30.2545964879 823.2694246437 g Ag (1) + 128 208 30.2545964879 823.2694246437 g B2g (7) + 129 186 30.2545964879 823.2694246437 g B3g (6) + 130 130 30.2545964879 823.2694246437 g B1g (4) + 131 27 30.2545964879 823.2694246437 g Ag (1) + 132 209 30.2545964879 823.2694246437 g B2g (7) + 133 131 30.2545964879 823.2694246437 g B1g (4) + 134 187 30.2545964879 823.2694246437 g B3g (6) + 135 28 30.2545964879 823.2694246437 g Ag (1) + 136 29 32.1414664688 874.6137671214 Hg Ag (1) + 137 132 32.1414664688 874.6137671214 Hg B1g (4) + 138 210 32.1414664688 874.6137671214 Hg B2g (7) + 139 188 32.1414664688 874.6137671214 Hg B3g (6) + 140 30 32.1414664688 874.6137671214 Hg Ag (1) + 141 71 44.1476483179 1201.3185845869 T1u B2u (2) + 142 161 44.1476483179 1201.3185845873 T1u B1u (5) + 143 105 44.1476483179 1201.3185845875 T1u B3u (3) + 144 31 44.9946863597 1224.3676614979 Ag Ag (1) + 145 162 77.6656238859 2113.3890685595 u B1u (5) + 146 227 77.6656238859 2113.3890685595 u Au (8) + 147 106 77.6656238859 2113.3890685595 u B3u (3) + 148 163 77.6656238859 2113.3890685595 u B1u (5) + 149 72 77.6656238859 2113.3890685595 u B2u (2) + 150 73 77.6656238859 2113.3890685595 u B2u (2) + 151 107 77.6656238859 2113.3890685595 u B3u (3) + 152 32 79.6906781513 2168.4935965805 Hg Ag (1) + 153 33 79.6906781513 2168.4935965805 Hg Ag (1) + 154 189 79.6906781513 2168.4935965805 Hg B3g (6) + 155 211 79.6906781513 2168.4935965805 Hg B2g (7) + 156 133 79.6906781513 2168.4935965805 Hg B1g (4) + 157 108 109.5241910329 2980.3047537716 T1u B3u (3) + 158 164 109.5241910329 2980.3047537718 T1u B1u (5) + 159 74 109.5241910329 2980.3047537718 T1u B2u (2) + 160 34 111.2443239797 3027.1119508867 Ag Ag (1) + 161 190 122.2541693960 3326.7050756836 g B3g (6) + 162 212 122.2541693960 3326.7050756836 g B2g (7) + 163 134 122.2541693960 3326.7050756836 g B1g (4) + 164 35 122.2541693960 3326.7050756836 g Ag (1) + 165 135 122.2541693960 3326.7050756836 g B1g (4) + 166 191 122.2541693960 3326.7050756836 g B3g (6) + 167 36 122.2541693960 3326.7050756837 g Ag (1) + 168 213 122.2541693960 3326.7050756837 g B2g (7) + 169 37 122.2541693960 3326.7050756837 g Ag (1) + 170 38 196.7410085190 5353.5950133124 Hg Ag (1) + 171 214 196.7410085190 5353.5950133124 Hg B2g (7) + 172 39 196.7410085190 5353.5950133125 Hg Ag (1) + 173 192 196.7410085190 5353.5950133125 Hg B3g (6) + 174 136 196.7410085190 5353.5950133125 Hg B1g (4) + 175 75 229.9746740792 6257.9290286584 u B2u (2) + 176 109 229.9746740792 6257.9290286584 u B3u (3) + 177 165 229.9746740792 6257.9290286584 u B1u (5) + 178 228 229.9746740792 6257.9290286584 u Au (8) + 179 166 229.9746740792 6257.9290286584 u B1u (5) + 180 110 229.9746740792 6257.9290286584 u B3u (3) + 181 76 229.9746740792 6257.9290286584 u B2u (2) + 182 40 255.4480576002 6951.0950341445 Ag Ag (1) + 183 111 263.8543823595 7179.8427601551 T1u B3u (3) + 184 77 263.8543823595 7179.8427601553 T1u B2u (2) + 185 167 263.8543823595 7179.8427601553 T1u B1u (5) + 186 112 385.2426193954 10482.9846183878 B3u (3) + 187 168 385.2426193954 10482.9846183878 B1u (5) + 188 229 385.2426193954 10482.9846183878 Au (8) + 189 113 385.2426193954 10482.9846183878 B3u (3) + 190 114 385.2426193954 10482.9846183878 B3u (3) + 191 169 385.2426193954 10482.9846183879 B1u (5) + 192 230 385.2426193954 10482.9846183879 Au (8) + 193 78 385.2426193954 10482.9846183879 B2u (2) + 194 79 385.2426193954 10482.9846183879 B2u (2) + 195 80 385.2426193954 10482.9846183879 B2u (2) + 196 170 385.2426193954 10482.9846183879 B1u (5) + 197 215 450.8676833694 12268.7333948337 g B2g (7) + 198 137 450.8676833694 12268.7333948337 g B1g (4) + 199 193 450.8676833694 12268.7333948337 g B3g (6) + 200 41 450.8676833694 12268.7333948337 g Ag (1) + 201 216 450.8676833694 12268.7333948337 g B2g (7) + 202 138 450.8676833694 12268.7333948337 g B1g (4) + 203 42 450.8676833694 12268.7333948337 g Ag (1) + 204 194 450.8676833694 12268.7333948338 g B3g (6) + 205 43 450.8676833694 12268.7333948338 g Ag (1) + 206 217 483.6672220471 13161.2542171361 Hg B2g (7) + 207 195 483.6672220471 13161.2542171361 Hg Ag (6) + 208 44 483.6672220471 13161.2542171361 Hg B3g (1) + 209 139 483.6672220471 13161.2542171361 Hg B1g (4) + 210 45 483.6672220471 13161.2542171363 Hg Ag (1) + 211 46 566.9588681669 15427.7351337201 Ag Ag (1) + 212 81 631.3883548635 17180.9505984872 T1u B2u (2) + 213 115 631.3883548635 17180.9505984873 T1u B3u (3) + 214 171 631.3883548636 17180.9505984874 T1u B1u (5) + 215 116 687.8881910375 18718.3893026552 u B3u (3) + 216 117 687.8881910376 18718.3893026553 u B3u (3) + 217 172 687.8881910376 18718.3893026553 u B1u (5) + 218 173 687.8881910376 18718.3893026553 u B1u (5) + 219 231 687.8881910376 18718.3893026553 u Au (8) + 220 82 687.8881910376 18718.3893026553 u B2u (2) + 221 83 687.8881910376 18718.3893026554 u B2u (2) + 222 47 1221.6089701592 33241.6700518813 Hg Ag (1) + 223 48 1221.6089701592 33241.6700518815 Hg Ag (1) + 224 218 1221.6089701592 33241.6700518815 Hg B2g (7) + 225 140 1221.6089701592 33241.6700518816 Hg B1g (4) + 226 196 1221.6089701592 33241.6700518816 Hg B3g (6) + 227 49 1268.6648826531 34522.1265279899 Ag Ag (1) + 228 84 1545.7758881198 42062.7003421027 T1u B2u (2) + 229 118 1545.7758881198 42062.7003421033 T1u B3u (3) + 230 174 1545.7758881198 42062.7003421036 T1u B1u (5) + 231 50 4065.9645966991 110640.5215316068 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815230523 -579.0996831113 Ag Ag (1) + 2 2 -1.5425822973 -41.9757983170 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 141 -0.3831041553 -10.4247940526 T1u B1u (5) + 4 85 -0.3831041553 -10.4247940526 T1u B3u (3) + 5 51 -0.3831041553 -10.4247940526 T1u B2u (2) + 6 3 -0.1320346868 -3.5928464842 Ag Ag (1) + 7 52 0.0213663607 0.5814082322 T1u B2u (2) + 8 142 0.0213663607 0.5814082322 T1u B1u (5) + 9 86 0.0213663607 0.5814082322 T1u B3u (3) + 10 4 0.2827931148 7.6951918706 Ag Ag (1) + 11 175 0.4626871008 12.5903560948 Hg B3g (6) + 12 5 0.4626871008 12.5903560948 Hg Ag (1) + 13 197 0.4626871008 12.5903560948 Hg B2g (7) + 14 6 0.4626871008 12.5903560948 Hg Ag (1) + 15 119 0.4626871008 12.5903560948 Hg B1g (4) + 16 53 0.7141876704 19.4340345186 T1u B2u (2) + 17 143 0.7141876704 19.4340345186 T1u B1u (5) + 18 87 0.7141876704 19.4340345186 T1u B3u (3) + 19 54 1.4416644024 39.2296827872 u B2u (2) + 20 144 1.4416644024 39.2296827872 u B1u (5) + 21 219 1.4416644024 39.2296827872 u Au (8) + 22 88 1.4416644024 39.2296827872 u B3u (3) + 23 145 1.4416644024 39.2296827872 u B1u (5) + 24 55 1.4416644024 39.2296827872 u B2u (2) + 25 89 1.4416644024 39.2296827872 u B3u (3) + 26 7 1.6505166687 44.9128418791 Ag Ag (1) + 27 198 1.9512472440 53.0961368647 Hg B2g (7) + 28 8 1.9512472440 53.0961368647 Hg Ag (1) + 29 176 1.9512472440 53.0961368647 Hg B3g (6) + 30 120 1.9512472440 53.0961368647 Hg B1g (4) + 31 9 1.9512472440 53.0961368647 Hg Ag (1) + 32 90 2.4896552879 67.7469645718 T1u B3u (3) + 33 146 2.4896552879 67.7469645718 T1u B1u (5) + 34 56 2.4896552879 67.7469645718 T1u B2u (2) + 35 10 4.0571615709 110.4009790223 g Ag (1) + 36 199 4.0571615709 110.4009790223 g B2g (7) + 37 121 4.0571615709 110.4009790223 g B1g (4) + 38 11 4.0571615709 110.4009790223 g Ag (1) + 39 177 4.0571615709 110.4009790223 g B3g (6) + 40 200 4.0571615709 110.4009790223 g B2g (7) + 41 178 4.0571615709 110.4009790223 g B3g (6) + 42 12 4.0571615709 110.4009790223 g Ag (1) + 43 122 4.0571615709 110.4009790223 g B1g (4) + 44 147 4.5463200537 123.7116580397 u B1u (5) + 45 91 4.5463200537 123.7116580397 u B3u (3) + 46 57 4.5463200537 123.7116580397 u B2u (2) + 47 220 4.5463200537 123.7116580397 u Au (8) + 48 148 4.5463200537 123.7116580397 u B1u (5) + 49 58 4.5463200537 123.7116580397 u B2u (2) + 50 92 4.5463200537 123.7116580397 u B3u (3) + 51 201 5.3237519038 144.8666541804 Hg B2g (7) + 52 13 5.3237519038 144.8666541805 Hg Ag (1) + 53 123 5.3237519038 144.8666541805 Hg B1g (4) + 54 179 5.3237519038 144.8666541805 Hg B3g (6) + 55 14 5.3237519038 144.8666541805 Hg Ag (1) + 56 15 5.6030088996 152.4656233601 Ag Ag (1) + 57 149 6.8237540970 185.6837889609 T1u B1u (5) + 58 93 6.8237540970 185.6837889609 T1u B3u (3) + 59 59 6.8237540970 185.6837889609 T1u B2u (2) + 60 150 8.5535145141 232.7529628613 B1u (5) + 61 94 8.5535145141 232.7529628613 B3u (3) + 62 60 8.5535145141 232.7529628613 B2u (2) + 63 221 8.5535145141 232.7529628613 Au (8) + 64 151 8.5535145141 232.7529628613 B1u (5) + 65 95 8.5535145141 232.7529628613 B3u (3) + 66 61 8.5535145141 232.7529628613 B2u (2) + 67 152 8.5535145141 232.7529628613 B1u (5) + 68 222 8.5535145141 232.7529628613 Au (8) + 69 96 8.5535145141 232.7529628613 B3u (3) + 70 62 8.5535145141 232.7529628613 B2u (2) + 71 153 11.3291604920 308.2821297489 u B1u (5) + 72 97 11.3291604920 308.2821297489 u B3u (3) + 73 63 11.3291604920 308.2821297489 u B2u (2) + 74 223 11.3291604920 308.2821297489 u Au (8) + 75 64 11.3291604920 308.2821297489 u B2u (2) + 76 154 11.3291604920 308.2821297489 u B1u (5) + 77 98 11.3291604920 308.2821297489 u B3u (3) + 78 202 11.7800438619 320.5512899957 g B2g (7) + 79 16 11.7800438619 320.5512899957 g Ag (1) + 80 124 11.7800438619 320.5512899957 g B1g (4) + 81 180 11.7800438619 320.5512899957 g B3g (6) + 82 203 11.7800438619 320.5512899957 g B2g (7) + 83 17 11.7800438619 320.5512899957 g Ag (1) + 84 181 11.7800438619 320.5512899957 g B3g (6) + 85 18 11.7800438619 320.5512899957 g Ag (1) + 86 125 11.7800438619 320.5512899957 g B1g (4) + 87 204 13.2184756009 359.6930075385 Hg B2g (7) + 88 19 13.2184756009 359.6930075385 Hg Ag (1) + 89 126 13.2184756009 359.6930075385 Hg B1g (4) + 90 182 13.2184756009 359.6930075385 Hg B3g (6) + 91 20 13.2184756009 359.6930075385 Hg Ag (1) + 92 21 16.6234249485 452.3463896951 Ag Ag (1) + 93 155 17.4746527308 475.5094752384 T1u B1u (5) + 94 99 17.4746527308 475.5094752385 T1u B3u (3) + 95 65 17.4746527308 475.5094752385 T1u B2u (2) + 96 205 19.3293006521 525.9770108978 XXXX XXXX (7) + 97 183 19.3293006521 525.9770108978 XXXX XXXX (6) + 98 22 19.3293006521 525.9770108978 XXXX XXXX (1) + 99 127 19.3293006521 525.9770108978 XXXX XXXX (4) + 100 206 19.3293006521 525.9770108978 XXXX XXXX (7) + 101 23 19.3293006521 525.9770108978 XXXX XXXX (1) + 102 184 19.3293006521 525.9770108978 XXXX XXXX (6) + 103 128 19.3293006521 525.9770108978 XXXX XXXX (4) + 104 185 19.3293006521 525.9770108978 XXXX XXXX (6) + 105 129 19.3293006521 525.9770108978 XXXX XXXX (4) + 106 24 19.3293006521 525.9770108978 XXXX XXXX (1) + 107 207 19.3293006521 525.9770108978 XXXX XXXX (7) + 108 25 19.3293006521 525.9770108978 XXXX XXXX (1) + 109 100 25.2208680031 686.2947089130 B3u (3) + 110 156 25.2208680031 686.2947089130 B1u (5) + 111 224 25.2208680031 686.2947089130 Au (8) + 112 101 25.2208680031 686.2947089130 B3u (3) + 113 157 25.2208680031 686.2947089130 B1u (5) + 114 66 25.2208680031 686.2947089130 B2u (2) + 115 225 25.2208680031 686.2947089130 Au (8) + 116 67 25.2208680031 686.2947089130 B2u (2) + 117 158 25.2208680031 686.2947089130 B1u (5) + 118 102 25.2208680031 686.2947089130 B3u (3) + 119 68 25.2208680031 686.2947089130 B2u (2) + 120 159 27.1754222324 739.4808334240 u B1u (5) + 121 69 27.1754222324 739.4808334240 u B2u (2) + 122 103 27.1754222324 739.4808334240 u B3u (3) + 123 226 27.1754222324 739.4808334240 u Au (8) + 124 104 27.1754222324 739.4808334240 u B3u (3) + 125 70 27.1754222324 739.4808334240 u B2u (2) + 126 160 27.1754222324 739.4808334240 u B1u (5) + 127 26 30.3318056721 825.3703933592 g Ag (1) + 128 208 30.3318056721 825.3703933592 g B2g (7) + 129 130 30.3318056721 825.3703933592 g B1g (4) + 130 186 30.3318056722 825.3703933592 g B3g (6) + 131 27 30.3318056722 825.3703933592 g Ag (1) + 132 209 30.3318056722 825.3703933592 g B2g (7) + 133 131 30.3318056722 825.3703933592 g B1g (4) + 134 187 30.3318056722 825.3703933592 g B3g (6) + 135 28 30.3318056722 825.3703933592 g Ag (1) + 136 29 32.2268780017 876.9379330884 Hg Ag (1) + 137 210 32.2268780017 876.9379330884 Hg B2g (7) + 138 132 32.2268780017 876.9379330884 Hg B1g (4) + 139 30 32.2268780017 876.9379330885 Hg Ag (1) + 140 188 32.2268780017 876.9379330885 Hg B3g (6) + 141 161 44.2057309644 1202.8990937501 T1u B1u (5) + 142 105 44.2057309644 1202.8990937503 T1u B3u (3) + 143 71 44.2057309644 1202.8990937503 T1u B2u (2) + 144 31 45.0490069387 1225.8457995975 Ag Ag (1) + 145 162 77.7162902407 2114.7677701649 u B1u (5) + 146 106 77.7162902407 2114.7677701649 u B3u (3) + 147 72 77.7162902407 2114.7677701649 u B2u (2) + 148 227 77.7162902407 2114.7677701649 u Au (8) + 149 107 77.7162902407 2114.7677701649 u B3u (3) + 150 163 77.7162902407 2114.7677701649 u B1u (5) + 151 73 77.7162902407 2114.7677701649 u B2u (2) + 152 32 79.7344214354 2169.6839118550 Hg Ag (1) + 153 33 79.7344214354 2169.6839118550 Hg Ag (1) + 154 189 79.7344214354 2169.6839118550 Hg B3g (6) + 155 133 79.7344214354 2169.6839118550 Hg B1g (4) + 156 211 79.7344214354 2169.6839118550 Hg B2g (7) + 157 108 109.5526276850 2981.0785544139 T1u B3u (3) + 158 164 109.5526276850 2981.0785544141 T1u B1u (5) + 159 74 109.5526276850 2981.0785544144 T1u B2u (2) + 160 34 111.2713698944 3027.8479076402 Ag Ag (1) + 161 190 122.2917614380 3327.7280071500 g B3g (6) + 162 212 122.2917614380 3327.7280071500 g B2g (7) + 163 134 122.2917614380 3327.7280071500 g B1g (4) + 164 35 122.2917614380 3327.7280071500 g Ag (1) + 165 135 122.2917614380 3327.7280071500 g B1g (4) + 166 191 122.2917614380 3327.7280071500 g B3g (6) + 167 36 122.2917614380 3327.7280071500 g Ag (1) + 168 213 122.2917614380 3327.7280071500 g B2g (7) + 169 37 122.2917614380 3327.7280071500 g Ag (1) + 170 38 196.7594308363 5354.0963100510 Hg Ag (1) + 171 39 196.7594308363 5354.0963100510 Hg Ag (1) + 172 214 196.7594308363 5354.0963100510 Hg B2g (7) + 173 192 196.7594308363 5354.0963100510 Hg B3g (6) + 174 136 196.7594308363 5354.0963100510 Hg B1g (4) + 175 75 229.9924381468 6258.4124135122 u B2u (2) + 176 109 229.9924381468 6258.4124135122 u B3u (3) + 177 110 229.9924381468 6258.4124135122 u B3u (3) + 178 228 229.9924381468 6258.4124135122 u Au (8) + 179 165 229.9924381468 6258.4124135122 u B1u (5) + 180 166 229.9924381468 6258.4124135122 u B1u (5) + 181 76 229.9924381468 6258.4124135122 u B2u (2) + 182 40 255.4602908370 6951.4279174408 Ag Ag (1) + 183 111 263.8663539459 7180.1685235811 T1u B3u (3) + 184 167 263.8663539459 7180.1685235812 T1u B1u (5) + 185 77 263.8663539459 7180.1685235813 T1u B2u (2) + 186 112 385.2548148127 10483.3164725652 B3u (3) + 187 168 385.2548148127 10483.3164725652 B1u (5) + 188 113 385.2548148127 10483.3164725652 B3u (3) + 189 229 385.2548148127 10483.3164725652 Au (8) + 190 78 385.2548148127 10483.3164725652 B2u (2) + 191 114 385.2548148127 10483.3164725652 B3u (3) + 192 169 385.2548148127 10483.3164725652 B1u (5) + 193 230 385.2548148127 10483.3164725652 Au (8) + 194 79 385.2548148127 10483.3164725652 B2u (2) + 195 80 385.2548148127 10483.3164725653 B2u (2) + 196 170 385.2548148127 10483.3164725653 B1u (5) + 197 215 450.8767403272 12268.9798471849 g B2g (7) + 198 137 450.8767403272 12268.9798471849 g B1g (4) + 199 193 450.8767403272 12268.9798471849 g B3g (6) + 200 41 450.8767403272 12268.9798471849 g Ag (1) + 201 138 450.8767403272 12268.9798471849 g B1g (4) + 202 42 450.8767403272 12268.9798471850 g Ag (1) + 203 216 450.8767403272 12268.9798471850 g B2g (7) + 204 194 450.8767403272 12268.9798471850 g B3g (6) + 205 43 450.8767403272 12268.9798471850 g Ag (1) + 206 195 483.6738708153 13161.4351393175 Hg B3g (6) + 207 217 483.6738708153 13161.4351393175 Hg B2g (7) + 208 139 483.6738708153 13161.4351393175 Hg B1g (4) + 209 44 483.6738708153 13161.4351393176 Hg Ag (1) + 210 45 483.6738708153 13161.4351393177 Hg Ag (1) + 211 46 566.9639458912 15427.8733056224 Ag Ag (1) + 212 81 631.3927869609 17181.0712019878 T1u B2u (2) + 213 115 631.3927869609 17181.0712019878 T1u B3u (3) + 214 171 631.3927869609 17181.0712019879 T1u B1u (5) + 215 116 687.8928594752 18718.5163373033 u B3u (3) + 216 117 687.8928594753 18718.5163373034 u B3u (3) + 217 172 687.8928594753 18718.5163373035 u B1u (5) + 218 231 687.8928594753 18718.5163373035 u Au (8) + 219 173 687.8928594753 18718.5163373035 u B1u (5) + 220 82 687.8928594753 18718.5163373035 u B2u (2) + 221 83 687.8928594753 18718.5163373036 u B2u (2) + 222 47 1221.6109752465 33241.7246130807 Hg Ag (1) + 223 48 1221.6109752465 33241.7246130810 Hg Ag (1) + 224 140 1221.6109752465 33241.7246130810 Hg B1g (4) + 225 218 1221.6109752465 33241.7246130810 Hg B2g (7) + 226 196 1221.6109752465 33241.7246130811 Hg B3g (6) + 227 49 1268.6667555593 34522.1774923587 Ag Ag (1) + 228 84 1545.7773031105 42062.7388459576 T1u B2u (2) + 229 118 1545.7773031105 42062.7388459583 T1u B3u (3) + 230 174 1545.7773031105 42062.7388459585 T1u B1u (5) + 231 50 4065.9651097323 110640.5354919487 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 18.08/ 18.65 seconds. +--executable xvscf finished with status 0 in 18.72 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 931614 AO integrals were read. + 1445959 MO integrals (Spin case AAAA) were written to HF2AA. + 1445959 MO integrals (Spin case BBBB) were written to HF2BB. + 2888008 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 4694161 AO integrals were read. + 6200046 MO integrals (Spin case AAAA) were written to HF2AA. + 6200046 MO integrals (Spin case BBBB) were written to HF2BB. + 12400092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 8207064 AO integrals were read. + 11662089 MO integrals (Spin case AAAA) were written to HF2AA. + 11662089 MO integrals (Spin case BBBB) were written to HF2BB. + 23301292 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 19773624 AO integrals were read. + 25911144 MO integrals (Spin case AAAA) were written to HF2AA. + 25911144 MO integrals (Spin case BBBB) were written to HF2BB. + 51822288 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.4115008 1 117 687.8881910 3 + 2 -2.0585082 1 118 687.8881910 3 + 3 -1.3269129 2 119 1545.7758881 3 + 4 -1.3269129 3 120 0.4136635 4 + 5 -1.3269129 5 121 1.8082269 4 + 6 -0.1449606 1 122 4.0235169 4 + 7 0.2471689 1 123 4.0235169 4 + 8 0.4136635 1 124 5.1574615 4 + 9 0.4136635 1 125 11.7072197 4 + 10 1.5679448 1 126 11.7072197 4 + 11 1.8082269 1 127 13.0846850 4 + 12 1.8082269 1 128 19.2873044 4 + 13 4.0235169 1 129 19.2873044 4 + 14 4.0235169 1 130 19.2873044 4 + 15 4.0235169 1 131 30.2545965 4 + 16 5.1574615 1 132 30.2545965 4 + 17 5.1574615 1 133 32.1414665 4 + 18 5.4939987 1 134 79.6906782 4 + 19 11.7072197 1 135 122.2541694 4 + 20 11.7072197 1 136 122.2541694 4 + 21 11.7072197 1 137 196.7410085 4 + 22 13.0846850 1 138 450.8676834 4 + 23 13.0846850 1 139 450.8676834 4 + 24 16.5323528 1 140 483.6672220 4 + 25 19.2873044 1 141 1221.6089702 4 + 26 19.2873044 1 142 -0.0264725 5 + 27 19.2873044 1 143 0.6092399 5 + 28 19.2873044 1 144 1.4160376 5 + 29 30.2545965 1 145 1.4160376 5 + 30 30.2545965 1 146 2.3537624 5 + 31 30.2545965 1 147 4.4658692 5 + 32 32.1414665 1 148 4.4658692 5 + 33 32.1414665 1 149 6.6957486 5 + 34 44.9946864 1 150 8.5170621 5 + 35 79.6906782 1 151 8.5170621 5 + 36 79.6906782 1 152 8.5170621 5 + 37 111.2443240 1 153 11.2222148 5 + 38 122.2541694 1 154 11.2222148 5 + 39 122.2541694 1 155 17.3781434 5 + 40 122.2541694 1 156 25.1585635 5 + 41 196.7410085 1 157 25.1585635 5 + 42 196.7410085 1 158 25.1585635 5 + 43 255.4480576 1 159 27.0837939 5 + 44 450.8676834 1 160 27.0837939 5 + 45 450.8676834 1 161 44.1476483 5 + 46 450.8676834 1 162 77.6656239 5 + 47 483.6672220 1 163 77.6656239 5 + 48 483.6672220 1 164 109.5241910 5 + 49 566.9588682 1 165 229.9746741 5 + 50 1221.6089702 1 166 229.9746741 5 + 51 1221.6089702 1 167 263.8543824 5 + 52 1268.6648827 1 168 385.2426194 5 + 53 4065.9645967 1 169 385.2426194 5 + 54 -0.0264725 2 170 385.2426194 5 + 55 0.6092399 2 171 631.3883549 5 + 56 1.4160376 2 172 687.8881910 5 + 57 1.4160376 2 173 687.8881910 5 + 58 2.3537624 2 174 1545.7758881 5 + 59 4.4658692 2 175 0.4136635 6 + 60 4.4658692 2 176 1.8082269 6 + 61 6.6957486 2 177 4.0235169 6 + 62 8.5170621 2 178 4.0235169 6 + 63 8.5170621 2 179 5.1574615 6 + 64 8.5170621 2 180 11.7072197 6 + 65 11.2222148 2 181 11.7072197 6 + 66 11.2222148 2 182 13.0846850 6 + 67 17.3781434 2 183 19.2873044 6 + 68 25.1585635 2 184 19.2873044 6 + 69 25.1585635 2 185 19.2873044 6 + 70 25.1585635 2 186 30.2545965 6 + 71 27.0837939 2 187 30.2545965 6 + 72 27.0837939 2 188 32.1414665 6 + 73 44.1476483 2 189 79.6906782 6 + 74 77.6656239 2 190 122.2541694 6 + 75 77.6656239 2 191 122.2541694 6 + 76 109.5241910 2 192 196.7410085 6 + 77 229.9746741 2 193 450.8676834 6 + 78 229.9746741 2 194 450.8676834 6 + 79 263.8543824 2 195 483.6672220 6 + 80 385.2426194 2 196 1221.6089702 6 + 81 385.2426194 2 197 0.4136635 7 + 82 385.2426194 2 198 1.8082269 7 + 83 631.3883549 2 199 4.0235169 7 + 84 687.8881910 2 200 4.0235169 7 + 85 687.8881910 2 201 5.1574615 7 + 86 1545.7758881 2 202 11.7072197 7 + 87 -0.0264725 3 203 11.7072197 7 + 88 0.6092399 3 204 13.0846850 7 + 89 1.4160376 3 205 19.2873044 7 + 90 1.4160376 3 206 19.2873044 7 + 91 2.3537624 3 207 19.2873044 7 + 92 4.4658692 3 208 30.2545965 7 + 93 4.4658692 3 209 30.2545965 7 + 94 6.6957486 3 210 32.1414665 7 + 95 8.5170621 3 211 79.6906782 7 + 96 8.5170621 3 212 122.2541694 7 + 97 8.5170621 3 213 122.2541694 7 + 98 11.2222148 3 214 196.7410085 7 + 99 11.2222148 3 215 450.8676834 7 + 100 17.3781434 3 216 450.8676834 7 + 101 25.1585635 3 217 483.6672220 7 + 102 25.1585635 3 218 1221.6089702 7 + 103 25.1585635 3 219 1.4160376 8 + 104 27.0837939 3 220 4.4658692 8 + 105 27.0837939 3 221 8.5170621 8 + 106 44.1476483 3 222 8.5170621 8 + 107 77.6656239 3 223 11.2222148 8 + 108 77.6656239 3 224 25.1585635 8 + 109 109.5241910 3 225 25.1585635 8 + 110 229.9746741 3 226 27.0837939 8 + 111 229.9746741 3 227 77.6656239 8 + 112 263.8543824 3 228 229.9746741 8 + 113 385.2426194 3 229 385.2426194 8 + 114 385.2426194 3 230 385.2426194 8 + 115 385.2426194 3 231 687.8881910 8 + 116 631.3883549 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.2815231 1 117 687.8928595 3 + 2 -1.5425823 1 118 1545.7773031 3 + 3 -0.1320347 1 119 0.4626871 4 + 4 0.2827931 1 120 1.9512472 4 + 5 0.4626871 1 121 4.0571616 4 + 6 0.4626871 1 122 4.0571616 4 + 7 1.6505167 1 123 5.3237519 4 + 8 1.9512472 1 124 11.7800439 4 + 9 1.9512472 1 125 11.7800439 4 + 10 4.0571616 1 126 13.2184756 4 + 11 4.0571616 1 127 19.3293007 4 + 12 4.0571616 1 128 19.3293007 4 + 13 5.3237519 1 129 19.3293007 4 + 14 5.3237519 1 130 30.3318057 4 + 15 5.6030089 1 131 30.3318057 4 + 16 11.7800439 1 132 32.2268780 4 + 17 11.7800439 1 133 79.7344214 4 + 18 11.7800439 1 134 122.2917614 4 + 19 13.2184756 1 135 122.2917614 4 + 20 13.2184756 1 136 196.7594308 4 + 21 16.6234249 1 137 450.8767403 4 + 22 19.3293007 1 138 450.8767403 4 + 23 19.3293007 1 139 483.6738708 4 + 24 19.3293007 1 140 1221.6109752 4 + 25 19.3293007 1 141 -0.3831042 5 + 26 30.3318057 1 142 0.0213664 5 + 27 30.3318057 1 143 0.7141877 5 + 28 30.3318057 1 144 1.4416644 5 + 29 32.2268780 1 145 1.4416644 5 + 30 32.2268780 1 146 2.4896553 5 + 31 45.0490069 1 147 4.5463201 5 + 32 79.7344214 1 148 4.5463201 5 + 33 79.7344214 1 149 6.8237541 5 + 34 111.2713699 1 150 8.5535145 5 + 35 122.2917614 1 151 8.5535145 5 + 36 122.2917614 1 152 8.5535145 5 + 37 122.2917614 1 153 11.3291605 5 + 38 196.7594308 1 154 11.3291605 5 + 39 196.7594308 1 155 17.4746527 5 + 40 255.4602908 1 156 25.2208680 5 + 41 450.8767403 1 157 25.2208680 5 + 42 450.8767403 1 158 25.2208680 5 + 43 450.8767403 1 159 27.1754222 5 + 44 483.6738708 1 160 27.1754222 5 + 45 483.6738708 1 161 44.2057310 5 + 46 566.9639459 1 162 77.7162902 5 + 47 1221.6109752 1 163 77.7162902 5 + 48 1221.6109752 1 164 109.5526277 5 + 49 1268.6667556 1 165 229.9924381 5 + 50 4065.9651097 1 166 229.9924381 5 + 51 -0.3831042 2 167 263.8663539 5 + 52 0.0213664 2 168 385.2548148 5 + 53 0.7141877 2 169 385.2548148 5 + 54 1.4416644 2 170 385.2548148 5 + 55 1.4416644 2 171 631.3927870 5 + 56 2.4896553 2 172 687.8928595 5 + 57 4.5463201 2 173 687.8928595 5 + 58 4.5463201 2 174 1545.7773031 5 + 59 6.8237541 2 175 0.4626871 6 + 60 8.5535145 2 176 1.9512472 6 + 61 8.5535145 2 177 4.0571616 6 + 62 8.5535145 2 178 4.0571616 6 + 63 11.3291605 2 179 5.3237519 6 + 64 11.3291605 2 180 11.7800439 6 + 65 17.4746527 2 181 11.7800439 6 + 66 25.2208680 2 182 13.2184756 6 + 67 25.2208680 2 183 19.3293007 6 + 68 25.2208680 2 184 19.3293007 6 + 69 27.1754222 2 185 19.3293007 6 + 70 27.1754222 2 186 30.3318057 6 + 71 44.2057310 2 187 30.3318057 6 + 72 77.7162902 2 188 32.2268780 6 + 73 77.7162902 2 189 79.7344214 6 + 74 109.5526277 2 190 122.2917614 6 + 75 229.9924381 2 191 122.2917614 6 + 76 229.9924381 2 192 196.7594308 6 + 77 263.8663539 2 193 450.8767403 6 + 78 385.2548148 2 194 450.8767403 6 + 79 385.2548148 2 195 483.6738708 6 + 80 385.2548148 2 196 1221.6109752 6 + 81 631.3927870 2 197 0.4626871 7 + 82 687.8928595 2 198 1.9512472 7 + 83 687.8928595 2 199 4.0571616 7 + 84 1545.7773031 2 200 4.0571616 7 + 85 -0.3831042 3 201 5.3237519 7 + 86 0.0213664 3 202 11.7800439 7 + 87 0.7141877 3 203 11.7800439 7 + 88 1.4416644 3 204 13.2184756 7 + 89 1.4416644 3 205 19.3293007 7 + 90 2.4896553 3 206 19.3293007 7 + 91 4.5463201 3 207 19.3293007 7 + 92 4.5463201 3 208 30.3318057 7 + 93 6.8237541 3 209 30.3318057 7 + 94 8.5535145 3 210 32.2268780 7 + 95 8.5535145 3 211 79.7344214 7 + 96 8.5535145 3 212 122.2917614 7 + 97 11.3291605 3 213 122.2917614 7 + 98 11.3291605 3 214 196.7594308 7 + 99 17.4746527 3 215 450.8767403 7 + 100 25.2208680 3 216 450.8767403 7 + 101 25.2208680 3 217 483.6738708 7 + 102 25.2208680 3 218 1221.6109752 7 + 103 27.1754222 3 219 1.4416644 8 + 104 27.1754222 3 220 4.5463201 8 + 105 44.2057310 3 221 8.5535145 8 + 106 77.7162902 3 222 8.5535145 8 + 107 77.7162902 3 223 11.3291605 8 + 108 109.5526277 3 224 25.2208680 8 + 109 229.9924381 3 225 25.2208680 8 + 110 229.9924381 3 226 27.1754222 8 + 111 263.8663539 3 227 77.7162902 8 + 112 385.2548148 3 228 229.9924381 8 + 113 385.2548148 3 229 385.2548148 8 + 114 385.2548148 3 230 385.2548148 8 + 115 631.3927870 3 231 687.8928595 8 + 116 687.8928595 3 +------------------------------------------------------------------------ + -21.4115008085143 -2.05850824989619 -1.32691292022952 + -1.32691292022723 -1.32691292022808 -0.144960579994937 + 0.247168906307921 0.413663507888844 0.413663507889262 + 1.56794476239945 1.80822690657605 1.80822690657654 + 4.02351687950885 4.02351687950892 4.02351687950893 + 5.15746151368043 5.15746151368047 5.49399874865380 + 11.7072197423186 11.7072197423188 11.7072197423189 + 13.0846849964372 13.0846849964374 16.5323528178283 + 19.2873043938414 19.2873043938415 19.2873043938416 + 19.2873043938417 30.2545964878684 30.2545964878687 + 30.2545964878689 32.1414664688230 32.1414664688234 + 44.9946863597481 79.6906781512795 79.6906781512796 + 111.244323979747 122.254169396020 122.254169396020 + 122.254169396021 196.741008518973 196.741008518974 + 255.448057600206 450.867683369370 450.867683369371 + 450.867683369372 483.667222047082 483.667222047089 + 566.958868166921 1221.60897015920 1221.60897015921 + 1268.66488265311 4065.96459669915 -2.647246023850471E-002 + 0.609239945759643 1.41603762651638 1.41603762651645 + 2.35376236811637 4.46586918902683 4.46586918902692 + 6.69574863855793 8.51706213713230 8.51706213713241 + 8.51706213713254 11.2222148115527 11.2222148115528 + 17.3781434344914 25.1585635446230 25.1585635446232 + 25.1585635446233 27.0837938594786 27.0837938594789 + 44.1476483179071 77.6656238859029 77.6656238859031 + 109.524191032926 229.974674079171 229.974674079173 + 263.854382359526 385.242619395376 385.242619395377 + 385.242619395377 631.388354863544 687.888191037555 + 687.888191037556 1545.77588811977 -2.647246023830540E-002 + 0.609239945759889 1.41603762651634 1.41603762651646 + 2.35376236811683 4.46586918902688 4.46586918902692 + 6.69574863855867 8.51706213713218 8.51706213713235 + 8.51706213713249 11.2222148115527 11.2222148115529 + 17.3781434345024 25.1585635446230 25.1585635446231 + 25.1585635446233 27.0837938594787 27.0837938594788 + 44.1476483179265 77.6656238859028 77.6656238859032 + 109.524191032918 229.974674079172 229.974674079173 + 263.854382359522 385.242619395375 385.242619395375 + 385.242619395376 631.388354863548 687.888191037548 + 687.888191037551 1545.77588811980 0.413663507889131 + 1.80822690657617 4.02351687950893 4.02351687950904 + 5.15746151368046 11.7072197423187 11.7072197423189 + 13.0846849964372 19.2873043938414 19.2873043938415 + 19.2873043938416 30.2545964878686 30.2545964878688 + 32.1414664688231 79.6906781512801 122.254169396019 + 122.254169396020 196.741008518974 450.867683369368 + 450.867683369370 483.667222047083 1221.60897015922 + -2.647246023837692E-002 0.609239945759685 1.41603762651637 + 1.41603762651644 2.35376236811647 4.46586918902684 + 4.46586918902686 6.69574863855769 8.51706213713225 + 8.51706213713241 8.51706213713248 11.2222148115526 + 11.2222148115528 17.3781434344973 25.1585635446230 + 25.1585635446232 25.1585635446233 27.0837938594786 + 27.0837938594789 44.1476483179216 77.6656238859021 + 77.6656238859028 109.524191032926 229.974674079172 + 229.974674079172 263.854382359526 385.242619395375 + 385.242619395376 385.242619395378 631.388354863552 + 687.888191037552 687.888191037554 1545.77588811981 + 0.413663507889170 1.80822690657613 4.02351687950888 + 4.02351687950897 5.15746151368035 11.7072197423187 + 11.7072197423188 13.0846849964371 19.2873043938413 + 19.2873043938415 19.2873043938416 30.2545964878685 + 30.2545964878688 32.1414664688231 79.6906781512797 + 122.254169396019 122.254169396020 196.741008518974 + 450.867683369369 450.867683369371 483.667222047082 + 1221.60897015922 0.413663507888905 1.80822690657657 + 4.02351687950887 4.02351687950898 5.15746151368037 + 11.7072197423186 11.7072197423188 13.0846849964371 + 19.2873043938412 19.2873043938415 19.2873043938417 + 30.2545964878685 30.2545964878687 32.1414664688231 + 79.6906781512800 122.254169396019 122.254169396020 + 196.741008518973 450.867683369367 450.867683369370 + 483.667222047082 1221.60897015921 1.41603762651646 + 4.46586918902694 8.51706213713240 8.51706213713247 + 11.2222148115527 25.1585635446230 25.1585635446232 + 27.0837938594789 77.6656238859027 229.974674079172 + 385.242619395375 385.242619395376 687.888191037554 + -21.2815230522707 -1.54258229726894 -0.132034686784083 + 0.282793114833397 0.462687100826953 0.462687100827035 + 1.65051666866261 1.95124724400024 1.95124724400047 + 4.05716157093000 4.05716157093012 4.05716157093023 + 5.32375190378793 5.32375190378824 5.60300889958227 + 11.7800438619272 11.7800438619276 11.7800438619277 + 13.2184756008594 13.2184756008598 16.6234249485134 + 19.3293006520860 19.3293006520862 19.3293006520864 + 19.3293006520865 30.3318056721497 30.3318056721501 + 30.3318056721504 32.2268780016693 32.2268780016697 + 45.0490069386717 79.7344214353689 79.7344214353691 + 111.271369894417 122.291761437972 122.291761437972 + 122.291761437973 196.759430836250 196.759430836251 + 255.460290836988 450.876740327173 450.876740327173 + 450.876740327176 483.673870815313 483.673870815318 + 566.963945891202 1221.61097524651 1221.61097524652 + 1268.66675555932 4065.96510973230 -0.383104155321466 + 2.136636067549246E-002 0.714187670391887 1.44166440237680 + 1.44166440237691 2.48965528785927 4.54632005367671 + 4.54632005367688 6.82375409700419 8.55351451412444 + 8.55351451412459 8.55351451412474 11.3291604920335 + 11.3291604920337 17.4746527307575 25.2208680030959 + 25.2208680030960 25.2208680030961 27.1754222324463 + 27.1754222324466 44.2057309644285 77.7162902406838 + 77.7162902406843 109.552627685016 229.992438146757 + 229.992438146759 263.866353945875 385.254814812731 + 385.254814812732 385.254814812733 631.392786960907 + 687.892859475257 687.892859475258 1545.77730311049 + -0.383104155321674 2.136636067556680E-002 0.714187670391918 + 1.44166440237686 1.44166440237694 2.48965528785917 + 4.54632005367661 4.54632005367690 6.82375409700405 + 8.55351451412433 8.55351451412458 8.55351451412469 + 11.3291604920334 11.3291604920338 17.4746527307572 + 25.2208680030954 25.2208680030958 25.2208680030960 + 27.1754222324464 27.1754222324464 44.2057309644273 + 77.7162902406837 77.7162902406840 109.552627684995 + 229.992438146757 229.992438146757 263.866353945867 + 385.254814812730 385.254814812731 385.254814812731 + 631.392786960908 687.892859475250 687.892859475254 + 1545.77730311052 0.462687100827037 1.95124724400040 + 4.05716157093011 4.05716157093029 5.32375190378807 + 11.7800438619274 11.7800438619277 13.2184756008594 + 19.3293006520861 19.3293006520863 19.3293006520863 + 30.3318056721500 30.3318056721503 32.2268780016693 + 79.7344214353694 122.291761437972 122.291761437972 + 196.759430836252 450.876740327172 450.876740327173 + 483.673870815312 1221.61097524652 -0.383104155321676 + 2.136636067556609E-002 0.714187670391889 1.44166440237681 + 1.44166440237689 2.48965528785919 4.54632005367654 + 4.54632005367680 6.82375409700387 8.55351451412432 + 8.55351451412456 8.55351451412460 11.3291604920334 + 11.3291604920338 17.4746527307527 25.2208680030956 + 25.2208680030959 25.2208680030960 27.1754222324461 + 27.1754222324466 44.2057309644219 77.7162902406834 + 77.7162902406842 109.552627685003 229.992438146758 + 229.992438146758 263.866353945872 385.254814812730 + 385.254814812731 385.254814812733 631.392786960913 + 687.892859475254 687.892859475255 1545.77730311053 + 0.462687100826911 1.95124724400032 4.05716157093014 + 4.05716157093020 5.32375190378816 11.7800438619274 + 11.7800438619276 13.2184756008597 19.3293006520859 + 19.3293006520862 19.3293006520863 30.3318056721500 + 30.3318056721504 32.2268780016698 79.7344214353692 + 122.291761437971 122.291761437972 196.759430836251 + 450.876740327172 450.876740327174 483.673870815311 + 1221.61097524652 0.462687100826989 1.95124724400023 + 4.05716157093005 4.05716157093015 5.32375190378780 + 11.7800438619272 11.7800438619276 13.2184756008594 + 19.3293006520858 19.3293006520861 19.3293006520864 + 30.3318056721498 30.3318056721502 32.2268780016693 + 79.7344214353695 122.291761437972 122.291761437972 + 196.759430836251 450.876740327170 450.876740327174 + 483.673870815311 1221.61097524652 1.44166440237686 + 4.54632005367673 8.55351451412446 8.55351451412464 + 11.3291604920336 25.2208680030957 25.2208680030959 + 27.1754222324464 77.7162902406839 229.992438146757 + 385.254814812731 385.254814812732 687.892859475255 + @CHECKOUT-I, Total execution time (CPU/WALL): 21.49/ 182.68 seconds. +--executable xvtran finished with status 0 in 182.76 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 41397340 + PPPH 3684069 + PPHH 83949 + PHPH 51360 + PHHH 2487 + HHHH 33 + + TOTAL 45219238 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 43641400 + PPPH 1551096 + PPHH 15015 + PHPH 11433 + PHHH 288 + HHHH 6 + + TOTAL 45219238 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 84983071 + PPPH1H 3783159 + PPPH2H 1510260 + PPHH 69580 + PHPH1P 11127 + PHPH2P 52764 + PHHH1P 585 + PHHH2P 1116 + HHHH 18 + + TOTAL 90411680 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372585958207 a.u. + E2(AA) = -0.037951135992 a.u. + E2(BB) = -0.001108807438 a.u. + E2(AB) = -0.134382288208 a.u. + E2(SINGLE) = -0.003201084462 a.u. + E2(TOT) = -0.173442231639 a.u. + Total MP2 energy = -74.549229274309 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 4 198 12] 0.01181 [ 4 3 88 55]-0.01072 [ 5 3 143 55]-0.01072 +[ 5 4 143 88]-0.01072 [ 5 3 176 11] 0.01042 [ 4 3 121 11] 0.01004 +[ 5 4 197 12]-0.00867 [ 5 4 198 8]-0.00866 [ 5 4 197 8] 0.00838 +[ 5 3 146 55] 0.00814 [ 4 3 91 55] 0.00814 [ 4 3 88 58] 0.00814 +[ 5 3 143 58] 0.00814 [ 5 4 146 88] 0.00814 [ 5 4 143 91] 0.00814 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 32589 symmetry allowed elements): 0.0689812162. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 93 85]-0.00130 [ 2 1 59 51]-0.00130 [ 2 1 149 141]-0.00130 +[ 2 1 99 85] 0.00122 [ 2 1 155 141] 0.00122 [ 2 1 65 51] 0.00122 +[ 2 1 90 85] 0.00080 [ 2 1 56 51] 0.00080 [ 2 1 146 141] 0.00080 +[ 2 1 65 56] 0.00080 [ 2 1 155 146] 0.00080 [ 2 1 99 90] 0.00080 +[ 2 1 65 53]-0.00077 [ 2 1 155 143]-0.00077 [ 2 1 99 87]-0.00077 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 3582 symmetry allowed elements): 0.0051119109. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 11 51]-0.02207 [ 4 2 12 85]-0.01947 [ 3 2 121 85] 0.01912 +[ 3 2 176 141] 0.01912 [ 5 2 198 85] 0.01912 [ 4 2 121 51] 0.01912 +[ 5 2 176 51] 0.01912 [ 4 2 198 141] 0.01912 [ 5 2 12 141] 0.01876 +[ 3 2 9 51] 0.01824 [ 4 2 8 85] 0.01632 [ 4 2 120 51]-0.01582 +[ 4 2 197 141]-0.01582 [ 5 2 197 85]-0.01582 [ 5 2 175 51]-0.01582 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 69580 symmetry allowed elements): 0.1198017803. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 33.10/ 65.91 seconds. +--executable xintprc finished with status 0 in 66.00 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.176696724106 a.u. + transposing abij + The total correlation energy is -0.188783724288 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.43870967E-02. + Largest element of DIIS residual : 0.43870967E-02. + transposing abij + The total correlation energy is -0.191333631991 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.14897518E-02. + Largest element of DIIS residual : -0.82037735E-03. + transposing abij + The total correlation energy is -0.192128971215 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33477730E-03. + Largest element of DIIS residual : -0.40844000E-03. + transposing abij + The total correlation energy is -0.192234184292 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.13996101E-03. + Largest element of DIIS residual : -0.82557074E-04. + transposing abij + The total correlation energy is -0.192248375405 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.40795845E-04. + Largest element of DIIS residual : 0.14346102E-04. + transposing abij + The total correlation energy is -0.192249134490 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.85573210E-05. + Largest element of DIIS residual : -0.56493600E-05. + transposing abij + The total correlation energy is -0.192249707872 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.18596198E-05. + Largest element of DIIS residual : 0.42480940E-06. + transposing abij + The total correlation energy is -0.192249893242 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.17320768E-06. + Largest element of DIIS residual : -0.93382921E-07. + transposing abij + The total correlation energy is -0.192249891756 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.89052169E-07. + Largest element of DIIS residual : -0.56020176E-07. + transposing abij + The total correlation energy is -0.192249895814 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.15544214E-07. + Largest element of DIIS residual : -0.10526168E-07. + transposing abij + The total correlation energy is -0.192249898488 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.55391120E-08. + Largest element of DIIS residual : 0.34818291E-08. + transposing abij + The total correlation energy is -0.192249899884 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.32627247E-09. + Largest element of DIIS residual : -0.34437224E-09. + transposing abij + The total correlation energy is -0.192249900164 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.78858887E-09. + Largest element of DIIS residual : 0.18343405E-09. + transposing abij + The total correlation energy is -0.192249900273 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.50644354E-09. + Largest element of DIIS residual : -0.10562768E-09. + transposing abij + The total correlation energy is -0.192249900390 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.44961161E-09. + Largest element of DIIS residual : 0.38151288E-10. + transposing abij + The total correlation energy is -0.192249900365 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.31091909E-10. + Largest element of DIIS residual : 0.56463199E-11. + Amplitude equations converged in 16iterations. + The total correlation energy is -0.192249900369 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ]-0.01801 [ 2 6 ] 0.01408 [ 2 10 ] 0.01390 +[ 2 18 ]-0.00337 [ 4 91 ] 0.00249 [ 3 58 ] 0.00249 +[ 5 146 ] 0.00249 [ 3 55 ]-0.00171 [ 4 88 ]-0.00171 +[ 5 143 ]-0.00171 [ 1 18 ]-0.00144 [ 1 10 ] 0.00142 +[ 3 61 ]-0.00112 [ 4 94 ]-0.00112 [ 5 149 ]-0.00112 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 195 symmetry allowed elements): 0.0276480194. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 4 143 88]-0.01265 [ 4 3 88 55]-0.01265 [ 5 3 143 55]-0.01265 +[ 5 4 198 12] 0.01227 [ 5 3 176 11] 0.01082 [ 4 3 121 11] 0.01042 +[ 5 4 143 91] 0.00948 [ 5 4 146 88] 0.00948 [ 4 3 91 55] 0.00948 +[ 4 3 88 58] 0.00948 [ 5 3 143 58] 0.00948 [ 5 3 146 55] 0.00948 +[ 5 4 197 12]-0.00899 [ 5 4 198 8]-0.00898 [ 5 4 146 91]-0.00882 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 32589 symmetry allowed elements): 0.0758028524. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 4 ] 0.02090 [ 2 3 ]-0.01759 [ 2 7 ]-0.01197 +[ 2 15 ] 0.00100 [ 1 15 ] 0.00094 [ 1 7 ]-0.00093 +[ 2 21 ] 0.00075 [ 1 4 ] 0.00060 [ 1 21 ]-0.00058 +[ 1 3 ]-0.00034 [ 1 31 ] 0.00021 [ 2 31 ]-0.00019 +[ 1 34 ]-0.00006 [ 2 34 ] 0.00004 [ 1 40 ] 0.00002 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 96 symmetry allowed elements): 0.0298959619. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 93 85]-0.00120 [ 2 1 59 51]-0.00120 [ 2 1 149 141]-0.00120 +[ 2 1 99 85] 0.00115 [ 2 1 155 141] 0.00115 [ 2 1 65 51] 0.00115 +[ 2 1 65 56] 0.00079 [ 2 1 155 146] 0.00079 [ 2 1 99 90] 0.00079 +[ 2 1 65 53]-0.00074 [ 2 1 155 143]-0.00074 [ 2 1 99 87]-0.00074 +[ 2 1 90 85] 0.00073 [ 2 1 56 51] 0.00073 [ 2 1 146 141] 0.00073 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 3582 symmetry allowed elements): 0.0048644008. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 11 51]-0.02752 [ 3 2 9 51] 0.02508 [ 4 2 12 85]-0.02428 +[ 5 2 198 85] 0.02385 [ 3 2 121 85] 0.02385 [ 4 2 198 141] 0.02385 +[ 3 2 176 141] 0.02385 [ 5 2 176 51] 0.02385 [ 4 2 121 51] 0.02385 +[ 5 2 12 141] 0.02339 [ 4 2 8 85] 0.02244 [ 4 2 197 141]-0.02176 +[ 5 2 197 85]-0.02176 [ 4 2 120 51]-0.02176 [ 3 2 120 85]-0.02176 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 69580 symmetry allowed elements): 0.1467375640. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.176696724106 -74.549282682314 DIIS + 1 -0.188783724288 -74.561369682496 DIIS + 2 -0.191333631991 -74.563919590199 DIIS + 3 -0.192128971215 -74.564714929423 DIIS + 4 -0.192234184292 -74.564820142499 DIIS + 5 -0.192248375405 -74.564834333612 DIIS + 6 -0.192249134490 -74.564835092698 DIIS + 7 -0.192249707872 -74.564835666079 DIIS + 8 -0.192249893242 -74.564835851449 DIIS + 9 -0.192249891756 -74.564835849963 DIIS + 10 -0.192249895814 -74.564835854021 DIIS + 11 -0.192249898488 -74.564835856695 DIIS + 12 -0.192249899884 -74.564835858091 DIIS + 13 -0.192249900164 -74.564835858371 DIIS + 14 -0.192249900273 -74.564835858480 DIIS + 15 -0.192249900390 -74.564835858598 DIIS + 16 -0.192249900369 -74.564835858577 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.37258595820741 a.u. + The correlation energy is -0.19224990036920 a.u. + The total energy is -74.56483585857661 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 3064.58/ 3088.50 seconds. +--executable xvcc finished with status 0 in 3088.61 seconds (walltime). + The final electronic energy is -74.564835858576615 a.u. + This computation required 3441.35 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 13:48:53 EDT 2024 + diff --git a/O+/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDpT.txt b/O+/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDpT.txt new file mode 100644 index 0000000..cd28e3d --- /dev/null +++ b/O+/NR/AE/CFOUR-CFOUR/aCV6Z-MOLP_CCSDpT.txt @@ -0,0 +1,2165 @@ +Starting run at: Mon Mar 25 12:51:31 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra359 + Mon Mar 25 12:51:32 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV6Z-MOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 231 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 1.89 seconds. +--executable xjoda finished with status 0 in 1.99 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 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0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 81.6280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 24.0650000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 62.8500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 1 1 + 2.77300000000000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.14/ 0.14 SECONDS. + @TWOEL-I, 931614 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 8207064 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 4694161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 19773624 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33606463. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 110.81/ 111.25 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 110.98/ 111.93 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 112.00 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.10 seconds. +--executable xvmol2ja finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 231 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 50 + 2 34 + 3 34 + 4 22 + 5 34 + 6 22 + 7 22 + 8 13 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 3566671 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 27 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.171858630322205 0.9429987069D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.652311266882407 0.9367695814D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.175773678563004 0.1835363005D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.353865189555506 0.8070855251D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.372328714115042 0.1546590926D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372529282731819 0.2032680556D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372584617628178 0.6357134798D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372585843329276 0.1522620906D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372585958184004 0.3027394585D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372585958207139 0.3434101085D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372585958207281 0.2450109082D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372585958207438 0.3163758928D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372585958207111 0.3180178565D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -74.372585958207566 0.2208381422D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 15 -74.372585958207523 0.7630025944D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 16 -74.372585958207509 0.8406901841D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 17 -74.372585958207409 0.3201195531D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 18 -74.372585958207537 0.8602865531D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 19 -74.372585958207537 0.1853881271D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 20 -74.372585958207068 0.7693878867D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 21 -74.372585958207168 0.2377311015D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 22 -74.372585958207409 0.1957641604D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 23 -74.372585958207452 0.4944062937D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 24 -74.372585958207267 0.4955189148D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 25 -74.372585958207452 0.1547716133D-07 + current occupation vector + 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-74.372585958207225 0.7398553103D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 36 -74.372585958207281 0.1589579135D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 37 -74.372585958207267 0.1299575336D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 38 -74.372585958207239 0.2667267607D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 39 -74.372585958207225 0.6365913130D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 40 -74.372585958207196 0.4580636981D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 41 -74.372585958207154 0.2048823555D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 42 -74.372585958207083 0.2242321440D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 43 -74.372585958207267 0.5728861779D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 44 -74.372585958207239 0.5531919145D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 45 -74.372585958206969 0.2283129819D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 46 -74.372585958207338 0.4703784695D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 47 -74.372585958207111 0.1231892144D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 48 -74.372585958207168 0.1501040403D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 49 -74.372585958207466 0.2355327933D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 50 -74.372585958207054 0.1269837124D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 51 -74.372585958206869 0.4164990445D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 52 -74.372585958207011 0.6480631901D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 53 -74.372585958207068 0.4500742275D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 54 -74.372585958207196 0.1108569014D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 55 -74.372585958207139 0.9885864783D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 56 -74.372585958207196 0.3293304518D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 57 -74.372585958207267 0.9678300383D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 58 -74.372585958207239 0.7190287254D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 59 -74.372585958207154 0.2732909454D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 60 -74.372585958207168 0.3737415932D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 61 -74.372585958207139 0.3493039635D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 62 -74.372585958207253 0.3005881766D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 63 -74.372585958206912 0.1386359005D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 64 -74.372585958207026 0.3746933874D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 65 -74.372585958207125 0.2886595851D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 66 -74.372585958207154 0.8946912544D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 67 -74.372585958207253 0.5378134560D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 68 -74.372585958207523 0.2647794073D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 69 -74.372585958207551 0.9460652306D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 70 -74.372585958207068 0.5697143157D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 71 -74.372585958207097 0.8715618671D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 72 -74.372585958207054 0.6346251996D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 73 -74.372585958207281 0.2157187762D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 74 -74.372585958207182 0.1753664547D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 75 -74.372585958207154 0.1915362313D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 76 -74.372585958207353 0.1645040326D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 77 -74.372585958207267 0.7434397542D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -74.372585958207409 0.5399287961D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4115008085 -582.6365576699 Ag Ag (1) + 2 2 -2.0585082499 -56.0148572200 Ag Ag (1) + 3 51 -1.3269129202 -36.1071362108 T1u B2u (2) + 4 141 -1.3269129202 -36.1071362107 T1u B1u (5) + 5 85 -1.3269129202 -36.1071362107 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1449605800 -3.9445779201 Ag Ag (1) + 7 52 -0.0264724602 -0.7203522651 T1u B2u (2) + 8 142 -0.0264724602 -0.7203522651 T1u B1u (5) + 9 86 -0.0264724602 -0.7203522651 T1u B3u (3) + 10 4 0.2471689063 6.7258078741 Ag Ag (1) + 11 5 0.4136635079 11.2563563118 Hg Ag (1) + 12 197 0.4136635079 11.2563563118 Hg B2g (7) + 13 119 0.4136635079 11.2563563118 Hg B1g (4) + 14 175 0.4136635079 11.2563563118 Hg B3g (6) + 15 6 0.4136635079 11.2563563118 Hg Ag (1) + 16 53 0.6092399458 16.5782617467 T1u B2u (2) + 17 143 0.6092399458 16.5782617467 T1u B1u (5) + 18 87 0.6092399458 16.5782617467 T1u B3u (3) + 19 88 1.4160376265 38.5323427640 u B3u (3) + 20 144 1.4160376265 38.5323427640 u B1u (5) + 21 54 1.4160376265 38.5323427640 u B2u (2) + 22 145 1.4160376265 38.5323427640 u B1u (5) + 23 55 1.4160376265 38.5323427640 u B2u (2) + 24 89 1.4160376265 38.5323427640 u B3u (3) + 25 219 1.4160376265 38.5323427640 u Au (8) + 26 7 1.5679447624 42.6659460797 Ag Ag (1) + 27 8 1.8082269066 49.2043556290 Hg Ag (1) + 28 176 1.8082269066 49.2043556290 Hg B3g (6) + 29 120 1.8082269066 49.2043556290 Hg B1g (4) + 30 9 1.8082269066 49.2043556291 Hg Ag (1) + 31 198 1.8082269066 49.2043556291 Hg B2g (7) + 32 56 2.3537623681 64.0491302313 T1u B2u (2) + 33 146 2.3537623681 64.0491302313 T1u B1u (5) + 34 90 2.3537623681 64.0491302313 T1u B3u (3) + 35 10 4.0235168795 109.4854604247 g Ag (1) + 36 199 4.0235168795 109.4854604247 g B2g (7) + 37 177 4.0235168795 109.4854604247 g B3g (6) + 38 11 4.0235168795 109.4854604247 g Ag (1) + 39 121 4.0235168795 109.4854604247 g B1g (4) + 40 12 4.0235168795 109.4854604247 g Ag (1) + 41 178 4.0235168795 109.4854604247 g B3g (6) + 42 200 4.0235168795 109.4854604247 g B2g (7) + 43 122 4.0235168795 109.4854604247 g B1g (4) + 44 57 4.4658691890 121.5224787169 u B2u (2) + 45 147 4.4658691890 121.5224787169 u B1u (5) + 46 148 4.4658691890 121.5224787169 u B1u (5) + 47 91 4.4658691890 121.5224787169 u B3u (3) + 48 92 4.4658691890 121.5224787169 u B3u (3) + 49 58 4.4658691890 121.5224787169 u B2u (2) + 50 220 4.4658691890 121.5224787169 u Au (8) + 51 179 5.1574615137 140.3416626195 Hg B3g (6) + 52 201 5.1574615137 140.3416626195 Hg B2g (7) + 53 13 5.1574615137 140.3416626195 Hg Ag (1) + 54 123 5.1574615137 140.3416626195 Hg B1g (4) + 55 14 5.1574615137 140.3416626195 Hg Ag (1) + 56 15 5.4939987487 149.4993063487 Ag Ag (1) + 57 149 6.6957486386 182.2005833538 T1u B1u (5) + 58 59 6.6957486386 182.2005833538 T1u B2u (2) + 59 93 6.6957486386 182.2005833538 T1u B3u (3) + 60 94 8.5170621371 231.7610432551 B3u (3) + 61 150 8.5170621371 231.7610432551 B1u (5) + 62 60 8.5170621371 231.7610432551 B2u (2) + 63 95 8.5170621371 231.7610432551 B3u (3) + 64 221 8.5170621371 231.7610432551 Au (8) + 65 61 8.5170621371 231.7610432551 B2u (2) + 66 151 8.5170621371 231.7610432551 B1u (5) + 67 222 8.5170621371 231.7610432551 Au (8) + 68 152 8.5170621371 231.7610432551 B1u (5) + 69 96 8.5170621371 231.7610432551 B3u (3) + 70 62 8.5170621371 231.7610432551 B2u (2) + 71 153 11.2222148116 305.3719898343 u B1u (5) + 72 97 11.2222148116 305.3719898343 u B3u (3) + 73 63 11.2222148116 305.3719898343 u B2u (2) + 74 223 11.2222148116 305.3719898343 u Au (8) + 75 154 11.2222148116 305.3719898343 u B1u (5) + 76 64 11.2222148116 305.3719898343 u B2u (2) + 77 98 11.2222148116 305.3719898343 u B3u (3) + 78 16 11.7072197423 318.5696449563 g Ag (1) + 79 202 11.7072197423 318.5696449563 g B2g (7) + 80 124 11.7072197423 318.5696449563 g B1g (4) + 81 180 11.7072197423 318.5696449563 g B3g (6) + 82 181 11.7072197423 318.5696449563 g B3g (6) + 83 17 11.7072197423 318.5696449563 g Ag (1) + 84 203 11.7072197423 318.5696449563 g B2g (7) + 85 18 11.7072197423 318.5696449563 g Ag (1) + 86 125 11.7072197423 318.5696449563 g B1g (4) + 87 182 13.0846849964 356.0523801063 Hg B3g (6) + 88 204 13.0846849964 356.0523801063 Hg B2g (7) + 89 126 13.0846849964 356.0523801063 Hg B1g (4) + 90 19 13.0846849964 356.0523801063 Hg Ag (1) + 91 20 13.0846849964 356.0523801063 Hg Ag (1) + 92 21 16.5323528178 449.8681910300 Ag Ag (1) + 93 65 17.3781434345 472.8833237761 T1u B2u (2) + 94 155 17.3781434345 472.8833237763 T1u B1u (5) + 95 99 17.3781434345 472.8833237764 T1u B3u (3) + 96 205 19.2873043938 524.8342346133 XXXX XXXX (7) + 97 183 19.2873043938 524.8342346133 XXXX XXXX (6) + 98 22 19.2873043938 524.8342346133 XXXX XXXX (1) + 99 127 19.2873043938 524.8342346133 XXXX XXXX (4) + 100 184 19.2873043938 524.8342346133 XXXX XXXX (6) + 101 206 19.2873043938 524.8342346133 XXXX XXXX (7) + 102 128 19.2873043938 524.8342346133 XXXX XXXX (4) + 103 23 19.2873043938 524.8342346133 XXXX XXXX (1) + 104 185 19.2873043938 524.8342346133 XXXX XXXX (6) + 105 24 19.2873043938 524.8342346133 XXXX XXXX (1) + 106 129 19.2873043938 524.8342346133 XXXX XXXX (4) + 107 207 19.2873043938 524.8342346133 XXXX XXXX (7) + 108 25 19.2873043938 524.8342346133 XXXX XXXX (1) + 109 224 25.1585635446 684.5993184060 Au (8) + 110 100 25.1585635446 684.5993184060 B3u (3) + 111 156 25.1585635446 684.5993184060 B1u (5) + 112 66 25.1585635446 684.5993184060 B2u (2) + 113 101 25.1585635446 684.5993184060 B3u (3) + 114 157 25.1585635446 684.5993184060 B1u (5) + 115 225 25.1585635446 684.5993184060 Au (8) + 116 67 25.1585635446 684.5993184060 B2u (2) + 117 158 25.1585635446 684.5993184060 B1u (5) + 118 68 25.1585635446 684.5993184060 B2u (2) + 119 102 25.1585635446 684.5993184060 B3u (3) + 120 69 27.0837938595 736.9874986368 u B2u (2) + 121 159 27.0837938595 736.9874986368 u B1u (5) + 122 103 27.0837938595 736.9874986368 u B3u (3) + 123 104 27.0837938595 736.9874986368 u B3u (3) + 124 160 27.0837938595 736.9874986368 u B1u (5) + 125 226 27.0837938595 736.9874986368 u Au (8) + 126 70 27.0837938595 736.9874986368 u B2u (2) + 127 26 30.2545964879 823.2694246437 g Ag (1) + 128 208 30.2545964879 823.2694246437 g B2g (7) + 129 186 30.2545964879 823.2694246437 g B3g (6) + 130 130 30.2545964879 823.2694246437 g B1g (4) + 131 27 30.2545964879 823.2694246437 g Ag (1) + 132 209 30.2545964879 823.2694246437 g B2g (7) + 133 131 30.2545964879 823.2694246437 g B1g (4) + 134 187 30.2545964879 823.2694246437 g B3g (6) + 135 28 30.2545964879 823.2694246437 g Ag (1) + 136 29 32.1414664688 874.6137671214 Hg Ag (1) + 137 132 32.1414664688 874.6137671214 Hg B1g (4) + 138 210 32.1414664688 874.6137671214 Hg B2g (7) + 139 188 32.1414664688 874.6137671214 Hg B3g (6) + 140 30 32.1414664688 874.6137671214 Hg Ag (1) + 141 71 44.1476483179 1201.3185845869 T1u B2u (2) + 142 161 44.1476483179 1201.3185845873 T1u B1u (5) + 143 105 44.1476483179 1201.3185845875 T1u B3u (3) + 144 31 44.9946863597 1224.3676614979 Ag Ag (1) + 145 162 77.6656238859 2113.3890685595 u B1u (5) + 146 227 77.6656238859 2113.3890685595 u Au (8) + 147 106 77.6656238859 2113.3890685595 u B3u (3) + 148 163 77.6656238859 2113.3890685595 u B1u (5) + 149 72 77.6656238859 2113.3890685595 u B2u (2) + 150 73 77.6656238859 2113.3890685595 u B2u (2) + 151 107 77.6656238859 2113.3890685595 u B3u (3) + 152 32 79.6906781513 2168.4935965805 Hg Ag (1) + 153 33 79.6906781513 2168.4935965805 Hg Ag (1) + 154 189 79.6906781513 2168.4935965805 Hg B3g (6) + 155 211 79.6906781513 2168.4935965805 Hg B2g (7) + 156 133 79.6906781513 2168.4935965805 Hg B1g (4) + 157 108 109.5241910329 2980.3047537716 T1u B3u (3) + 158 164 109.5241910329 2980.3047537718 T1u B1u (5) + 159 74 109.5241910329 2980.3047537718 T1u B2u (2) + 160 34 111.2443239797 3027.1119508867 Ag Ag (1) + 161 190 122.2541693960 3326.7050756836 g B3g (6) + 162 212 122.2541693960 3326.7050756836 g B2g (7) + 163 134 122.2541693960 3326.7050756836 g B1g (4) + 164 35 122.2541693960 3326.7050756836 g Ag (1) + 165 135 122.2541693960 3326.7050756836 g B1g (4) + 166 191 122.2541693960 3326.7050756836 g B3g (6) + 167 36 122.2541693960 3326.7050756837 g Ag (1) + 168 213 122.2541693960 3326.7050756837 g B2g (7) + 169 37 122.2541693960 3326.7050756837 g Ag (1) + 170 38 196.7410085190 5353.5950133124 Hg Ag (1) + 171 214 196.7410085190 5353.5950133124 Hg B2g (7) + 172 39 196.7410085190 5353.5950133125 Hg Ag (1) + 173 192 196.7410085190 5353.5950133125 Hg B3g (6) + 174 136 196.7410085190 5353.5950133125 Hg B1g (4) + 175 75 229.9746740792 6257.9290286584 u B2u (2) + 176 109 229.9746740792 6257.9290286584 u B3u (3) + 177 165 229.9746740792 6257.9290286584 u B1u (5) + 178 228 229.9746740792 6257.9290286584 u Au (8) + 179 166 229.9746740792 6257.9290286584 u B1u (5) + 180 110 229.9746740792 6257.9290286584 u B3u (3) + 181 76 229.9746740792 6257.9290286584 u B2u (2) + 182 40 255.4480576002 6951.0950341445 Ag Ag (1) + 183 111 263.8543823595 7179.8427601551 T1u B3u (3) + 184 77 263.8543823595 7179.8427601553 T1u B2u (2) + 185 167 263.8543823595 7179.8427601553 T1u B1u (5) + 186 112 385.2426193954 10482.9846183878 B3u (3) + 187 168 385.2426193954 10482.9846183878 B1u (5) + 188 229 385.2426193954 10482.9846183878 Au (8) + 189 113 385.2426193954 10482.9846183878 B3u (3) + 190 114 385.2426193954 10482.9846183878 B3u (3) + 191 169 385.2426193954 10482.9846183879 B1u (5) + 192 230 385.2426193954 10482.9846183879 Au (8) + 193 78 385.2426193954 10482.9846183879 B2u (2) + 194 79 385.2426193954 10482.9846183879 B2u (2) + 195 80 385.2426193954 10482.9846183879 B2u (2) + 196 170 385.2426193954 10482.9846183879 B1u (5) + 197 215 450.8676833694 12268.7333948337 g B2g (7) + 198 137 450.8676833694 12268.7333948337 g B1g (4) + 199 193 450.8676833694 12268.7333948337 g B3g (6) + 200 41 450.8676833694 12268.7333948337 g Ag (1) + 201 216 450.8676833694 12268.7333948337 g B2g (7) + 202 138 450.8676833694 12268.7333948337 g B1g (4) + 203 42 450.8676833694 12268.7333948337 g Ag (1) + 204 194 450.8676833694 12268.7333948338 g B3g (6) + 205 43 450.8676833694 12268.7333948338 g Ag (1) + 206 217 483.6672220471 13161.2542171361 Hg B2g (7) + 207 195 483.6672220471 13161.2542171361 Hg Ag (6) + 208 44 483.6672220471 13161.2542171361 Hg B3g (1) + 209 139 483.6672220471 13161.2542171361 Hg B1g (4) + 210 45 483.6672220471 13161.2542171363 Hg Ag (1) + 211 46 566.9588681669 15427.7351337201 Ag Ag (1) + 212 81 631.3883548635 17180.9505984872 T1u B2u (2) + 213 115 631.3883548635 17180.9505984873 T1u B3u (3) + 214 171 631.3883548636 17180.9505984874 T1u B1u (5) + 215 116 687.8881910375 18718.3893026552 u B3u (3) + 216 117 687.8881910376 18718.3893026553 u B3u (3) + 217 172 687.8881910376 18718.3893026553 u B1u (5) + 218 173 687.8881910376 18718.3893026553 u B1u (5) + 219 231 687.8881910376 18718.3893026553 u Au (8) + 220 82 687.8881910376 18718.3893026553 u B2u (2) + 221 83 687.8881910376 18718.3893026554 u B2u (2) + 222 47 1221.6089701592 33241.6700518813 Hg Ag (1) + 223 48 1221.6089701592 33241.6700518815 Hg Ag (1) + 224 218 1221.6089701592 33241.6700518815 Hg B2g (7) + 225 140 1221.6089701592 33241.6700518816 Hg B1g (4) + 226 196 1221.6089701592 33241.6700518816 Hg B3g (6) + 227 49 1268.6648826531 34522.1265279899 Ag Ag (1) + 228 84 1545.7758881198 42062.7003421027 T1u B2u (2) + 229 118 1545.7758881198 42062.7003421033 T1u B3u (3) + 230 174 1545.7758881198 42062.7003421036 T1u B1u (5) + 231 50 4065.9645966991 110640.5215316068 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815230523 -579.0996831113 Ag Ag (1) + 2 2 -1.5425822973 -41.9757983170 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 141 -0.3831041553 -10.4247940526 T1u B1u (5) + 4 85 -0.3831041553 -10.4247940526 T1u B3u (3) + 5 51 -0.3831041553 -10.4247940526 T1u B2u (2) + 6 3 -0.1320346868 -3.5928464842 Ag Ag (1) + 7 52 0.0213663607 0.5814082322 T1u B2u (2) + 8 142 0.0213663607 0.5814082322 T1u B1u (5) + 9 86 0.0213663607 0.5814082322 T1u B3u (3) + 10 4 0.2827931148 7.6951918706 Ag Ag (1) + 11 175 0.4626871008 12.5903560948 Hg B3g (6) + 12 5 0.4626871008 12.5903560948 Hg Ag (1) + 13 197 0.4626871008 12.5903560948 Hg B2g (7) + 14 6 0.4626871008 12.5903560948 Hg Ag (1) + 15 119 0.4626871008 12.5903560948 Hg B1g (4) + 16 53 0.7141876704 19.4340345186 T1u B2u (2) + 17 143 0.7141876704 19.4340345186 T1u B1u (5) + 18 87 0.7141876704 19.4340345186 T1u B3u (3) + 19 54 1.4416644024 39.2296827872 u B2u (2) + 20 144 1.4416644024 39.2296827872 u B1u (5) + 21 219 1.4416644024 39.2296827872 u Au (8) + 22 88 1.4416644024 39.2296827872 u B3u (3) + 23 145 1.4416644024 39.2296827872 u B1u (5) + 24 55 1.4416644024 39.2296827872 u B2u (2) + 25 89 1.4416644024 39.2296827872 u B3u (3) + 26 7 1.6505166687 44.9128418791 Ag Ag (1) + 27 198 1.9512472440 53.0961368647 Hg B2g (7) + 28 8 1.9512472440 53.0961368647 Hg Ag (1) + 29 176 1.9512472440 53.0961368647 Hg B3g (6) + 30 120 1.9512472440 53.0961368647 Hg B1g (4) + 31 9 1.9512472440 53.0961368647 Hg Ag (1) + 32 90 2.4896552879 67.7469645718 T1u B3u (3) + 33 146 2.4896552879 67.7469645718 T1u B1u (5) + 34 56 2.4896552879 67.7469645718 T1u B2u (2) + 35 10 4.0571615709 110.4009790223 g Ag (1) + 36 199 4.0571615709 110.4009790223 g B2g (7) + 37 121 4.0571615709 110.4009790223 g B1g (4) + 38 11 4.0571615709 110.4009790223 g Ag (1) + 39 177 4.0571615709 110.4009790223 g B3g (6) + 40 200 4.0571615709 110.4009790223 g B2g (7) + 41 178 4.0571615709 110.4009790223 g B3g (6) + 42 12 4.0571615709 110.4009790223 g Ag (1) + 43 122 4.0571615709 110.4009790223 g B1g (4) + 44 147 4.5463200537 123.7116580397 u B1u (5) + 45 91 4.5463200537 123.7116580397 u B3u (3) + 46 57 4.5463200537 123.7116580397 u B2u (2) + 47 220 4.5463200537 123.7116580397 u Au (8) + 48 148 4.5463200537 123.7116580397 u B1u (5) + 49 58 4.5463200537 123.7116580397 u B2u (2) + 50 92 4.5463200537 123.7116580397 u B3u (3) + 51 201 5.3237519038 144.8666541804 Hg B2g (7) + 52 13 5.3237519038 144.8666541805 Hg Ag (1) + 53 123 5.3237519038 144.8666541805 Hg B1g (4) + 54 179 5.3237519038 144.8666541805 Hg B3g (6) + 55 14 5.3237519038 144.8666541805 Hg Ag (1) + 56 15 5.6030088996 152.4656233601 Ag Ag (1) + 57 149 6.8237540970 185.6837889609 T1u B1u (5) + 58 93 6.8237540970 185.6837889609 T1u B3u (3) + 59 59 6.8237540970 185.6837889609 T1u B2u (2) + 60 150 8.5535145141 232.7529628613 B1u (5) + 61 94 8.5535145141 232.7529628613 B3u (3) + 62 60 8.5535145141 232.7529628613 B2u (2) + 63 221 8.5535145141 232.7529628613 Au (8) + 64 151 8.5535145141 232.7529628613 B1u (5) + 65 95 8.5535145141 232.7529628613 B3u (3) + 66 61 8.5535145141 232.7529628613 B2u (2) + 67 152 8.5535145141 232.7529628613 B1u (5) + 68 222 8.5535145141 232.7529628613 Au (8) + 69 96 8.5535145141 232.7529628613 B3u (3) + 70 62 8.5535145141 232.7529628613 B2u (2) + 71 153 11.3291604920 308.2821297489 u B1u (5) + 72 97 11.3291604920 308.2821297489 u B3u (3) + 73 63 11.3291604920 308.2821297489 u B2u (2) + 74 223 11.3291604920 308.2821297489 u Au (8) + 75 64 11.3291604920 308.2821297489 u B2u (2) + 76 154 11.3291604920 308.2821297489 u B1u (5) + 77 98 11.3291604920 308.2821297489 u B3u (3) + 78 202 11.7800438619 320.5512899957 g B2g (7) + 79 16 11.7800438619 320.5512899957 g Ag (1) + 80 124 11.7800438619 320.5512899957 g B1g (4) + 81 180 11.7800438619 320.5512899957 g B3g (6) + 82 203 11.7800438619 320.5512899957 g B2g (7) + 83 17 11.7800438619 320.5512899957 g Ag (1) + 84 181 11.7800438619 320.5512899957 g B3g (6) + 85 18 11.7800438619 320.5512899957 g Ag (1) + 86 125 11.7800438619 320.5512899957 g B1g (4) + 87 204 13.2184756009 359.6930075385 Hg B2g (7) + 88 19 13.2184756009 359.6930075385 Hg Ag (1) + 89 126 13.2184756009 359.6930075385 Hg B1g (4) + 90 182 13.2184756009 359.6930075385 Hg B3g (6) + 91 20 13.2184756009 359.6930075385 Hg Ag (1) + 92 21 16.6234249485 452.3463896951 Ag Ag (1) + 93 155 17.4746527308 475.5094752384 T1u B1u (5) + 94 99 17.4746527308 475.5094752385 T1u B3u (3) + 95 65 17.4746527308 475.5094752385 T1u B2u (2) + 96 205 19.3293006521 525.9770108978 XXXX XXXX (7) + 97 183 19.3293006521 525.9770108978 XXXX XXXX (6) + 98 22 19.3293006521 525.9770108978 XXXX XXXX (1) + 99 127 19.3293006521 525.9770108978 XXXX XXXX (4) + 100 206 19.3293006521 525.9770108978 XXXX XXXX (7) + 101 23 19.3293006521 525.9770108978 XXXX XXXX (1) + 102 184 19.3293006521 525.9770108978 XXXX XXXX (6) + 103 128 19.3293006521 525.9770108978 XXXX XXXX (4) + 104 185 19.3293006521 525.9770108978 XXXX XXXX (6) + 105 129 19.3293006521 525.9770108978 XXXX XXXX (4) + 106 24 19.3293006521 525.9770108978 XXXX XXXX (1) + 107 207 19.3293006521 525.9770108978 XXXX XXXX (7) + 108 25 19.3293006521 525.9770108978 XXXX XXXX (1) + 109 100 25.2208680031 686.2947089130 B3u (3) + 110 156 25.2208680031 686.2947089130 B1u (5) + 111 224 25.2208680031 686.2947089130 Au (8) + 112 101 25.2208680031 686.2947089130 B3u (3) + 113 157 25.2208680031 686.2947089130 B1u (5) + 114 66 25.2208680031 686.2947089130 B2u (2) + 115 225 25.2208680031 686.2947089130 Au (8) + 116 67 25.2208680031 686.2947089130 B2u (2) + 117 158 25.2208680031 686.2947089130 B1u (5) + 118 102 25.2208680031 686.2947089130 B3u (3) + 119 68 25.2208680031 686.2947089130 B2u (2) + 120 159 27.1754222324 739.4808334240 u B1u (5) + 121 69 27.1754222324 739.4808334240 u B2u (2) + 122 103 27.1754222324 739.4808334240 u B3u (3) + 123 226 27.1754222324 739.4808334240 u Au (8) + 124 104 27.1754222324 739.4808334240 u B3u (3) + 125 70 27.1754222324 739.4808334240 u B2u (2) + 126 160 27.1754222324 739.4808334240 u B1u (5) + 127 26 30.3318056721 825.3703933592 g Ag (1) + 128 208 30.3318056721 825.3703933592 g B2g (7) + 129 130 30.3318056721 825.3703933592 g B1g (4) + 130 186 30.3318056722 825.3703933592 g B3g (6) + 131 27 30.3318056722 825.3703933592 g Ag (1) + 132 209 30.3318056722 825.3703933592 g B2g (7) + 133 131 30.3318056722 825.3703933592 g B1g (4) + 134 187 30.3318056722 825.3703933592 g B3g (6) + 135 28 30.3318056722 825.3703933592 g Ag (1) + 136 29 32.2268780017 876.9379330884 Hg Ag (1) + 137 210 32.2268780017 876.9379330884 Hg B2g (7) + 138 132 32.2268780017 876.9379330884 Hg B1g (4) + 139 30 32.2268780017 876.9379330885 Hg Ag (1) + 140 188 32.2268780017 876.9379330885 Hg B3g (6) + 141 161 44.2057309644 1202.8990937501 T1u B1u (5) + 142 105 44.2057309644 1202.8990937503 T1u B3u (3) + 143 71 44.2057309644 1202.8990937503 T1u B2u (2) + 144 31 45.0490069387 1225.8457995975 Ag Ag (1) + 145 162 77.7162902407 2114.7677701649 u B1u (5) + 146 106 77.7162902407 2114.7677701649 u B3u (3) + 147 72 77.7162902407 2114.7677701649 u B2u (2) + 148 227 77.7162902407 2114.7677701649 u Au (8) + 149 107 77.7162902407 2114.7677701649 u B3u (3) + 150 163 77.7162902407 2114.7677701649 u B1u (5) + 151 73 77.7162902407 2114.7677701649 u B2u (2) + 152 32 79.7344214354 2169.6839118550 Hg Ag (1) + 153 33 79.7344214354 2169.6839118550 Hg Ag (1) + 154 189 79.7344214354 2169.6839118550 Hg B3g (6) + 155 133 79.7344214354 2169.6839118550 Hg B1g (4) + 156 211 79.7344214354 2169.6839118550 Hg B2g (7) + 157 108 109.5526276850 2981.0785544139 T1u B3u (3) + 158 164 109.5526276850 2981.0785544141 T1u B1u (5) + 159 74 109.5526276850 2981.0785544144 T1u B2u (2) + 160 34 111.2713698944 3027.8479076402 Ag Ag (1) + 161 190 122.2917614380 3327.7280071500 g B3g (6) + 162 212 122.2917614380 3327.7280071500 g B2g (7) + 163 134 122.2917614380 3327.7280071500 g B1g (4) + 164 35 122.2917614380 3327.7280071500 g Ag (1) + 165 135 122.2917614380 3327.7280071500 g B1g (4) + 166 191 122.2917614380 3327.7280071500 g B3g (6) + 167 36 122.2917614380 3327.7280071500 g Ag (1) + 168 213 122.2917614380 3327.7280071500 g B2g (7) + 169 37 122.2917614380 3327.7280071500 g Ag (1) + 170 38 196.7594308363 5354.0963100510 Hg Ag (1) + 171 39 196.7594308363 5354.0963100510 Hg Ag (1) + 172 214 196.7594308363 5354.0963100510 Hg B2g (7) + 173 192 196.7594308363 5354.0963100510 Hg B3g (6) + 174 136 196.7594308363 5354.0963100510 Hg B1g (4) + 175 75 229.9924381468 6258.4124135122 u B2u (2) + 176 109 229.9924381468 6258.4124135122 u B3u (3) + 177 110 229.9924381468 6258.4124135122 u B3u (3) + 178 228 229.9924381468 6258.4124135122 u Au (8) + 179 165 229.9924381468 6258.4124135122 u B1u (5) + 180 166 229.9924381468 6258.4124135122 u B1u (5) + 181 76 229.9924381468 6258.4124135122 u B2u (2) + 182 40 255.4602908370 6951.4279174408 Ag Ag (1) + 183 111 263.8663539459 7180.1685235811 T1u B3u (3) + 184 167 263.8663539459 7180.1685235812 T1u B1u (5) + 185 77 263.8663539459 7180.1685235813 T1u B2u (2) + 186 112 385.2548148127 10483.3164725652 B3u (3) + 187 168 385.2548148127 10483.3164725652 B1u (5) + 188 113 385.2548148127 10483.3164725652 B3u (3) + 189 229 385.2548148127 10483.3164725652 Au (8) + 190 78 385.2548148127 10483.3164725652 B2u (2) + 191 114 385.2548148127 10483.3164725652 B3u (3) + 192 169 385.2548148127 10483.3164725652 B1u (5) + 193 230 385.2548148127 10483.3164725652 Au (8) + 194 79 385.2548148127 10483.3164725652 B2u (2) + 195 80 385.2548148127 10483.3164725653 B2u (2) + 196 170 385.2548148127 10483.3164725653 B1u (5) + 197 215 450.8767403272 12268.9798471849 g B2g (7) + 198 137 450.8767403272 12268.9798471849 g B1g (4) + 199 193 450.8767403272 12268.9798471849 g B3g (6) + 200 41 450.8767403272 12268.9798471849 g Ag (1) + 201 138 450.8767403272 12268.9798471849 g B1g (4) + 202 42 450.8767403272 12268.9798471850 g Ag (1) + 203 216 450.8767403272 12268.9798471850 g B2g (7) + 204 194 450.8767403272 12268.9798471850 g B3g (6) + 205 43 450.8767403272 12268.9798471850 g Ag (1) + 206 195 483.6738708153 13161.4351393175 Hg B3g (6) + 207 217 483.6738708153 13161.4351393175 Hg B2g (7) + 208 139 483.6738708153 13161.4351393175 Hg B1g (4) + 209 44 483.6738708153 13161.4351393176 Hg Ag (1) + 210 45 483.6738708153 13161.4351393177 Hg Ag (1) + 211 46 566.9639458912 15427.8733056224 Ag Ag (1) + 212 81 631.3927869609 17181.0712019878 T1u B2u (2) + 213 115 631.3927869609 17181.0712019878 T1u B3u (3) + 214 171 631.3927869609 17181.0712019879 T1u B1u (5) + 215 116 687.8928594752 18718.5163373033 u B3u (3) + 216 117 687.8928594753 18718.5163373034 u B3u (3) + 217 172 687.8928594753 18718.5163373035 u B1u (5) + 218 231 687.8928594753 18718.5163373035 u Au (8) + 219 173 687.8928594753 18718.5163373035 u B1u (5) + 220 82 687.8928594753 18718.5163373035 u B2u (2) + 221 83 687.8928594753 18718.5163373036 u B2u (2) + 222 47 1221.6109752465 33241.7246130807 Hg Ag (1) + 223 48 1221.6109752465 33241.7246130810 Hg Ag (1) + 224 140 1221.6109752465 33241.7246130810 Hg B1g (4) + 225 218 1221.6109752465 33241.7246130810 Hg B2g (7) + 226 196 1221.6109752465 33241.7246130811 Hg B3g (6) + 227 49 1268.6667555593 34522.1774923587 Ag Ag (1) + 228 84 1545.7773031105 42062.7388459576 T1u B2u (2) + 229 118 1545.7773031105 42062.7388459583 T1u B3u (3) + 230 174 1545.7773031105 42062.7388459585 T1u B1u (5) + 231 50 4065.9651097323 110640.5354919487 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 18.63/ 18.87 seconds. +--executable xvscf finished with status 0 in 18.93 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 931614 AO integrals were read. + 1445959 MO integrals (Spin case AAAA) were written to HF2AA. + 1445959 MO integrals (Spin case BBBB) were written to HF2BB. + 2888008 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 4694161 AO integrals were read. + 6200046 MO integrals (Spin case AAAA) were written to HF2AA. + 6200046 MO integrals (Spin case BBBB) were written to HF2BB. + 12400092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 8207064 AO integrals were read. + 11662089 MO integrals (Spin case AAAA) were written to HF2AA. + 11662089 MO integrals (Spin case BBBB) were written to HF2BB. + 23301292 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 19773624 AO integrals were read. + 25911144 MO integrals (Spin case AAAA) were written to HF2AA. + 25911144 MO integrals (Spin case BBBB) were written to HF2BB. + 51822288 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.4115008 1 117 687.8881910 3 + 2 -2.0585082 1 118 687.8881910 3 + 3 -1.3269129 2 119 1545.7758881 3 + 4 -1.3269129 3 120 0.4136635 4 + 5 -1.3269129 5 121 1.8082269 4 + 6 -0.1449606 1 122 4.0235169 4 + 7 0.2471689 1 123 4.0235169 4 + 8 0.4136635 1 124 5.1574615 4 + 9 0.4136635 1 125 11.7072197 4 + 10 1.5679448 1 126 11.7072197 4 + 11 1.8082269 1 127 13.0846850 4 + 12 1.8082269 1 128 19.2873044 4 + 13 4.0235169 1 129 19.2873044 4 + 14 4.0235169 1 130 19.2873044 4 + 15 4.0235169 1 131 30.2545965 4 + 16 5.1574615 1 132 30.2545965 4 + 17 5.1574615 1 133 32.1414665 4 + 18 5.4939987 1 134 79.6906782 4 + 19 11.7072197 1 135 122.2541694 4 + 20 11.7072197 1 136 122.2541694 4 + 21 11.7072197 1 137 196.7410085 4 + 22 13.0846850 1 138 450.8676834 4 + 23 13.0846850 1 139 450.8676834 4 + 24 16.5323528 1 140 483.6672220 4 + 25 19.2873044 1 141 1221.6089702 4 + 26 19.2873044 1 142 -0.0264725 5 + 27 19.2873044 1 143 0.6092399 5 + 28 19.2873044 1 144 1.4160376 5 + 29 30.2545965 1 145 1.4160376 5 + 30 30.2545965 1 146 2.3537624 5 + 31 30.2545965 1 147 4.4658692 5 + 32 32.1414665 1 148 4.4658692 5 + 33 32.1414665 1 149 6.6957486 5 + 34 44.9946864 1 150 8.5170621 5 + 35 79.6906782 1 151 8.5170621 5 + 36 79.6906782 1 152 8.5170621 5 + 37 111.2443240 1 153 11.2222148 5 + 38 122.2541694 1 154 11.2222148 5 + 39 122.2541694 1 155 17.3781434 5 + 40 122.2541694 1 156 25.1585635 5 + 41 196.7410085 1 157 25.1585635 5 + 42 196.7410085 1 158 25.1585635 5 + 43 255.4480576 1 159 27.0837939 5 + 44 450.8676834 1 160 27.0837939 5 + 45 450.8676834 1 161 44.1476483 5 + 46 450.8676834 1 162 77.6656239 5 + 47 483.6672220 1 163 77.6656239 5 + 48 483.6672220 1 164 109.5241910 5 + 49 566.9588682 1 165 229.9746741 5 + 50 1221.6089702 1 166 229.9746741 5 + 51 1221.6089702 1 167 263.8543824 5 + 52 1268.6648827 1 168 385.2426194 5 + 53 4065.9645967 1 169 385.2426194 5 + 54 -0.0264725 2 170 385.2426194 5 + 55 0.6092399 2 171 631.3883549 5 + 56 1.4160376 2 172 687.8881910 5 + 57 1.4160376 2 173 687.8881910 5 + 58 2.3537624 2 174 1545.7758881 5 + 59 4.4658692 2 175 0.4136635 6 + 60 4.4658692 2 176 1.8082269 6 + 61 6.6957486 2 177 4.0235169 6 + 62 8.5170621 2 178 4.0235169 6 + 63 8.5170621 2 179 5.1574615 6 + 64 8.5170621 2 180 11.7072197 6 + 65 11.2222148 2 181 11.7072197 6 + 66 11.2222148 2 182 13.0846850 6 + 67 17.3781434 2 183 19.2873044 6 + 68 25.1585635 2 184 19.2873044 6 + 69 25.1585635 2 185 19.2873044 6 + 70 25.1585635 2 186 30.2545965 6 + 71 27.0837939 2 187 30.2545965 6 + 72 27.0837939 2 188 32.1414665 6 + 73 44.1476483 2 189 79.6906782 6 + 74 77.6656239 2 190 122.2541694 6 + 75 77.6656239 2 191 122.2541694 6 + 76 109.5241910 2 192 196.7410085 6 + 77 229.9746741 2 193 450.8676834 6 + 78 229.9746741 2 194 450.8676834 6 + 79 263.8543824 2 195 483.6672220 6 + 80 385.2426194 2 196 1221.6089702 6 + 81 385.2426194 2 197 0.4136635 7 + 82 385.2426194 2 198 1.8082269 7 + 83 631.3883549 2 199 4.0235169 7 + 84 687.8881910 2 200 4.0235169 7 + 85 687.8881910 2 201 5.1574615 7 + 86 1545.7758881 2 202 11.7072197 7 + 87 -0.0264725 3 203 11.7072197 7 + 88 0.6092399 3 204 13.0846850 7 + 89 1.4160376 3 205 19.2873044 7 + 90 1.4160376 3 206 19.2873044 7 + 91 2.3537624 3 207 19.2873044 7 + 92 4.4658692 3 208 30.2545965 7 + 93 4.4658692 3 209 30.2545965 7 + 94 6.6957486 3 210 32.1414665 7 + 95 8.5170621 3 211 79.6906782 7 + 96 8.5170621 3 212 122.2541694 7 + 97 8.5170621 3 213 122.2541694 7 + 98 11.2222148 3 214 196.7410085 7 + 99 11.2222148 3 215 450.8676834 7 + 100 17.3781434 3 216 450.8676834 7 + 101 25.1585635 3 217 483.6672220 7 + 102 25.1585635 3 218 1221.6089702 7 + 103 25.1585635 3 219 1.4160376 8 + 104 27.0837939 3 220 4.4658692 8 + 105 27.0837939 3 221 8.5170621 8 + 106 44.1476483 3 222 8.5170621 8 + 107 77.6656239 3 223 11.2222148 8 + 108 77.6656239 3 224 25.1585635 8 + 109 109.5241910 3 225 25.1585635 8 + 110 229.9746741 3 226 27.0837939 8 + 111 229.9746741 3 227 77.6656239 8 + 112 263.8543824 3 228 229.9746741 8 + 113 385.2426194 3 229 385.2426194 8 + 114 385.2426194 3 230 385.2426194 8 + 115 385.2426194 3 231 687.8881910 8 + 116 631.3883549 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.2815231 1 117 687.8928595 3 + 2 -1.5425823 1 118 1545.7773031 3 + 3 -0.1320347 1 119 0.4626871 4 + 4 0.2827931 1 120 1.9512472 4 + 5 0.4626871 1 121 4.0571616 4 + 6 0.4626871 1 122 4.0571616 4 + 7 1.6505167 1 123 5.3237519 4 + 8 1.9512472 1 124 11.7800439 4 + 9 1.9512472 1 125 11.7800439 4 + 10 4.0571616 1 126 13.2184756 4 + 11 4.0571616 1 127 19.3293007 4 + 12 4.0571616 1 128 19.3293007 4 + 13 5.3237519 1 129 19.3293007 4 + 14 5.3237519 1 130 30.3318057 4 + 15 5.6030089 1 131 30.3318057 4 + 16 11.7800439 1 132 32.2268780 4 + 17 11.7800439 1 133 79.7344214 4 + 18 11.7800439 1 134 122.2917614 4 + 19 13.2184756 1 135 122.2917614 4 + 20 13.2184756 1 136 196.7594308 4 + 21 16.6234249 1 137 450.8767403 4 + 22 19.3293007 1 138 450.8767403 4 + 23 19.3293007 1 139 483.6738708 4 + 24 19.3293007 1 140 1221.6109752 4 + 25 19.3293007 1 141 -0.3831042 5 + 26 30.3318057 1 142 0.0213664 5 + 27 30.3318057 1 143 0.7141877 5 + 28 30.3318057 1 144 1.4416644 5 + 29 32.2268780 1 145 1.4416644 5 + 30 32.2268780 1 146 2.4896553 5 + 31 45.0490069 1 147 4.5463201 5 + 32 79.7344214 1 148 4.5463201 5 + 33 79.7344214 1 149 6.8237541 5 + 34 111.2713699 1 150 8.5535145 5 + 35 122.2917614 1 151 8.5535145 5 + 36 122.2917614 1 152 8.5535145 5 + 37 122.2917614 1 153 11.3291605 5 + 38 196.7594308 1 154 11.3291605 5 + 39 196.7594308 1 155 17.4746527 5 + 40 255.4602908 1 156 25.2208680 5 + 41 450.8767403 1 157 25.2208680 5 + 42 450.8767403 1 158 25.2208680 5 + 43 450.8767403 1 159 27.1754222 5 + 44 483.6738708 1 160 27.1754222 5 + 45 483.6738708 1 161 44.2057310 5 + 46 566.9639459 1 162 77.7162902 5 + 47 1221.6109752 1 163 77.7162902 5 + 48 1221.6109752 1 164 109.5526277 5 + 49 1268.6667556 1 165 229.9924381 5 + 50 4065.9651097 1 166 229.9924381 5 + 51 -0.3831042 2 167 263.8663539 5 + 52 0.0213664 2 168 385.2548148 5 + 53 0.7141877 2 169 385.2548148 5 + 54 1.4416644 2 170 385.2548148 5 + 55 1.4416644 2 171 631.3927870 5 + 56 2.4896553 2 172 687.8928595 5 + 57 4.5463201 2 173 687.8928595 5 + 58 4.5463201 2 174 1545.7773031 5 + 59 6.8237541 2 175 0.4626871 6 + 60 8.5535145 2 176 1.9512472 6 + 61 8.5535145 2 177 4.0571616 6 + 62 8.5535145 2 178 4.0571616 6 + 63 11.3291605 2 179 5.3237519 6 + 64 11.3291605 2 180 11.7800439 6 + 65 17.4746527 2 181 11.7800439 6 + 66 25.2208680 2 182 13.2184756 6 + 67 25.2208680 2 183 19.3293007 6 + 68 25.2208680 2 184 19.3293007 6 + 69 27.1754222 2 185 19.3293007 6 + 70 27.1754222 2 186 30.3318057 6 + 71 44.2057310 2 187 30.3318057 6 + 72 77.7162902 2 188 32.2268780 6 + 73 77.7162902 2 189 79.7344214 6 + 74 109.5526277 2 190 122.2917614 6 + 75 229.9924381 2 191 122.2917614 6 + 76 229.9924381 2 192 196.7594308 6 + 77 263.8663539 2 193 450.8767403 6 + 78 385.2548148 2 194 450.8767403 6 + 79 385.2548148 2 195 483.6738708 6 + 80 385.2548148 2 196 1221.6109752 6 + 81 631.3927870 2 197 0.4626871 7 + 82 687.8928595 2 198 1.9512472 7 + 83 687.8928595 2 199 4.0571616 7 + 84 1545.7773031 2 200 4.0571616 7 + 85 -0.3831042 3 201 5.3237519 7 + 86 0.0213664 3 202 11.7800439 7 + 87 0.7141877 3 203 11.7800439 7 + 88 1.4416644 3 204 13.2184756 7 + 89 1.4416644 3 205 19.3293007 7 + 90 2.4896553 3 206 19.3293007 7 + 91 4.5463201 3 207 19.3293007 7 + 92 4.5463201 3 208 30.3318057 7 + 93 6.8237541 3 209 30.3318057 7 + 94 8.5535145 3 210 32.2268780 7 + 95 8.5535145 3 211 79.7344214 7 + 96 8.5535145 3 212 122.2917614 7 + 97 11.3291605 3 213 122.2917614 7 + 98 11.3291605 3 214 196.7594308 7 + 99 17.4746527 3 215 450.8767403 7 + 100 25.2208680 3 216 450.8767403 7 + 101 25.2208680 3 217 483.6738708 7 + 102 25.2208680 3 218 1221.6109752 7 + 103 27.1754222 3 219 1.4416644 8 + 104 27.1754222 3 220 4.5463201 8 + 105 44.2057310 3 221 8.5535145 8 + 106 77.7162902 3 222 8.5535145 8 + 107 77.7162902 3 223 11.3291605 8 + 108 109.5526277 3 224 25.2208680 8 + 109 229.9924381 3 225 25.2208680 8 + 110 229.9924381 3 226 27.1754222 8 + 111 263.8663539 3 227 77.7162902 8 + 112 385.2548148 3 228 229.9924381 8 + 113 385.2548148 3 229 385.2548148 8 + 114 385.2548148 3 230 385.2548148 8 + 115 631.3927870 3 231 687.8928595 8 + 116 687.8928595 3 +------------------------------------------------------------------------ + -21.4115008085143 -2.05850824989619 -1.32691292022952 + -1.32691292022723 -1.32691292022808 -0.144960579994937 + 0.247168906307921 0.413663507888844 0.413663507889262 + 1.56794476239945 1.80822690657605 1.80822690657654 + 4.02351687950885 4.02351687950892 4.02351687950893 + 5.15746151368043 5.15746151368047 5.49399874865380 + 11.7072197423186 11.7072197423188 11.7072197423189 + 13.0846849964372 13.0846849964374 16.5323528178283 + 19.2873043938414 19.2873043938415 19.2873043938416 + 19.2873043938417 30.2545964878684 30.2545964878687 + 30.2545964878689 32.1414664688230 32.1414664688234 + 44.9946863597481 79.6906781512795 79.6906781512796 + 111.244323979747 122.254169396020 122.254169396020 + 122.254169396021 196.741008518973 196.741008518974 + 255.448057600206 450.867683369370 450.867683369371 + 450.867683369372 483.667222047082 483.667222047089 + 566.958868166921 1221.60897015920 1221.60897015921 + 1268.66488265311 4065.96459669915 -2.647246023850471E-002 + 0.609239945759643 1.41603762651638 1.41603762651645 + 2.35376236811637 4.46586918902683 4.46586918902692 + 6.69574863855793 8.51706213713230 8.51706213713241 + 8.51706213713254 11.2222148115527 11.2222148115528 + 17.3781434344914 25.1585635446230 25.1585635446232 + 25.1585635446233 27.0837938594786 27.0837938594789 + 44.1476483179071 77.6656238859029 77.6656238859031 + 109.524191032926 229.974674079171 229.974674079173 + 263.854382359526 385.242619395376 385.242619395377 + 385.242619395377 631.388354863544 687.888191037555 + 687.888191037556 1545.77588811977 -2.647246023830540E-002 + 0.609239945759889 1.41603762651634 1.41603762651646 + 2.35376236811683 4.46586918902688 4.46586918902692 + 6.69574863855867 8.51706213713218 8.51706213713235 + 8.51706213713249 11.2222148115527 11.2222148115529 + 17.3781434345024 25.1585635446230 25.1585635446231 + 25.1585635446233 27.0837938594787 27.0837938594788 + 44.1476483179265 77.6656238859028 77.6656238859032 + 109.524191032918 229.974674079172 229.974674079173 + 263.854382359522 385.242619395375 385.242619395375 + 385.242619395376 631.388354863548 687.888191037548 + 687.888191037551 1545.77588811980 0.413663507889131 + 1.80822690657617 4.02351687950893 4.02351687950904 + 5.15746151368046 11.7072197423187 11.7072197423189 + 13.0846849964372 19.2873043938414 19.2873043938415 + 19.2873043938416 30.2545964878686 30.2545964878688 + 32.1414664688231 79.6906781512801 122.254169396019 + 122.254169396020 196.741008518974 450.867683369368 + 450.867683369370 483.667222047083 1221.60897015922 + -2.647246023837692E-002 0.609239945759685 1.41603762651637 + 1.41603762651644 2.35376236811647 4.46586918902684 + 4.46586918902686 6.69574863855769 8.51706213713225 + 8.51706213713241 8.51706213713248 11.2222148115526 + 11.2222148115528 17.3781434344973 25.1585635446230 + 25.1585635446232 25.1585635446233 27.0837938594786 + 27.0837938594789 44.1476483179216 77.6656238859021 + 77.6656238859028 109.524191032926 229.974674079172 + 229.974674079172 263.854382359526 385.242619395375 + 385.242619395376 385.242619395378 631.388354863552 + 687.888191037552 687.888191037554 1545.77588811981 + 0.413663507889170 1.80822690657613 4.02351687950888 + 4.02351687950897 5.15746151368035 11.7072197423187 + 11.7072197423188 13.0846849964371 19.2873043938413 + 19.2873043938415 19.2873043938416 30.2545964878685 + 30.2545964878688 32.1414664688231 79.6906781512797 + 122.254169396019 122.254169396020 196.741008518974 + 450.867683369369 450.867683369371 483.667222047082 + 1221.60897015922 0.413663507888905 1.80822690657657 + 4.02351687950887 4.02351687950898 5.15746151368037 + 11.7072197423186 11.7072197423188 13.0846849964371 + 19.2873043938412 19.2873043938415 19.2873043938417 + 30.2545964878685 30.2545964878687 32.1414664688231 + 79.6906781512800 122.254169396019 122.254169396020 + 196.741008518973 450.867683369367 450.867683369370 + 483.667222047082 1221.60897015921 1.41603762651646 + 4.46586918902694 8.51706213713240 8.51706213713247 + 11.2222148115527 25.1585635446230 25.1585635446232 + 27.0837938594789 77.6656238859027 229.974674079172 + 385.242619395375 385.242619395376 687.888191037554 + -21.2815230522707 -1.54258229726894 -0.132034686784083 + 0.282793114833397 0.462687100826953 0.462687100827035 + 1.65051666866261 1.95124724400024 1.95124724400047 + 4.05716157093000 4.05716157093012 4.05716157093023 + 5.32375190378793 5.32375190378824 5.60300889958227 + 11.7800438619272 11.7800438619276 11.7800438619277 + 13.2184756008594 13.2184756008598 16.6234249485134 + 19.3293006520860 19.3293006520862 19.3293006520864 + 19.3293006520865 30.3318056721497 30.3318056721501 + 30.3318056721504 32.2268780016693 32.2268780016697 + 45.0490069386717 79.7344214353689 79.7344214353691 + 111.271369894417 122.291761437972 122.291761437972 + 122.291761437973 196.759430836250 196.759430836251 + 255.460290836988 450.876740327173 450.876740327173 + 450.876740327176 483.673870815313 483.673870815318 + 566.963945891202 1221.61097524651 1221.61097524652 + 1268.66675555932 4065.96510973230 -0.383104155321466 + 2.136636067549246E-002 0.714187670391887 1.44166440237680 + 1.44166440237691 2.48965528785927 4.54632005367671 + 4.54632005367688 6.82375409700419 8.55351451412444 + 8.55351451412459 8.55351451412474 11.3291604920335 + 11.3291604920337 17.4746527307575 25.2208680030959 + 25.2208680030960 25.2208680030961 27.1754222324463 + 27.1754222324466 44.2057309644285 77.7162902406838 + 77.7162902406843 109.552627685016 229.992438146757 + 229.992438146759 263.866353945875 385.254814812731 + 385.254814812732 385.254814812733 631.392786960907 + 687.892859475257 687.892859475258 1545.77730311049 + -0.383104155321674 2.136636067556680E-002 0.714187670391918 + 1.44166440237686 1.44166440237694 2.48965528785917 + 4.54632005367661 4.54632005367690 6.82375409700405 + 8.55351451412433 8.55351451412458 8.55351451412469 + 11.3291604920334 11.3291604920338 17.4746527307572 + 25.2208680030954 25.2208680030958 25.2208680030960 + 27.1754222324464 27.1754222324464 44.2057309644273 + 77.7162902406837 77.7162902406840 109.552627684995 + 229.992438146757 229.992438146757 263.866353945867 + 385.254814812730 385.254814812731 385.254814812731 + 631.392786960908 687.892859475250 687.892859475254 + 1545.77730311052 0.462687100827037 1.95124724400040 + 4.05716157093011 4.05716157093029 5.32375190378807 + 11.7800438619274 11.7800438619277 13.2184756008594 + 19.3293006520861 19.3293006520863 19.3293006520863 + 30.3318056721500 30.3318056721503 32.2268780016693 + 79.7344214353694 122.291761437972 122.291761437972 + 196.759430836252 450.876740327172 450.876740327173 + 483.673870815312 1221.61097524652 -0.383104155321676 + 2.136636067556609E-002 0.714187670391889 1.44166440237681 + 1.44166440237689 2.48965528785919 4.54632005367654 + 4.54632005367680 6.82375409700387 8.55351451412432 + 8.55351451412456 8.55351451412460 11.3291604920334 + 11.3291604920338 17.4746527307527 25.2208680030956 + 25.2208680030959 25.2208680030960 27.1754222324461 + 27.1754222324466 44.2057309644219 77.7162902406834 + 77.7162902406842 109.552627685003 229.992438146758 + 229.992438146758 263.866353945872 385.254814812730 + 385.254814812731 385.254814812733 631.392786960913 + 687.892859475254 687.892859475255 1545.77730311053 + 0.462687100826911 1.95124724400032 4.05716157093014 + 4.05716157093020 5.32375190378816 11.7800438619274 + 11.7800438619276 13.2184756008597 19.3293006520859 + 19.3293006520862 19.3293006520863 30.3318056721500 + 30.3318056721504 32.2268780016698 79.7344214353692 + 122.291761437971 122.291761437972 196.759430836251 + 450.876740327172 450.876740327174 483.673870815311 + 1221.61097524652 0.462687100826989 1.95124724400023 + 4.05716157093005 4.05716157093015 5.32375190378780 + 11.7800438619272 11.7800438619276 13.2184756008594 + 19.3293006520858 19.3293006520861 19.3293006520864 + 30.3318056721498 30.3318056721502 32.2268780016693 + 79.7344214353695 122.291761437972 122.291761437972 + 196.759430836251 450.876740327170 450.876740327174 + 483.673870815311 1221.61097524652 1.44166440237686 + 4.54632005367673 8.55351451412446 8.55351451412464 + 11.3291604920336 25.2208680030957 25.2208680030959 + 27.1754222324464 77.7162902406839 229.992438146757 + 385.254814812731 385.254814812732 687.892859475255 + @CHECKOUT-I, Total execution time (CPU/WALL): 22.85/ 377.49 seconds. +--executable xvtran finished with status 0 in 377.60 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 41397340 + PPPH 3684069 + PPHH 83949 + PHPH 51360 + PHHH 2487 + HHHH 33 + + TOTAL 45219238 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 43641400 + PPPH 1551096 + PPHH 15015 + PHPH 11433 + PHHH 288 + HHHH 6 + + TOTAL 45219238 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 84983071 + PPPH1H 3783159 + PPPH2H 1510260 + PPHH 69580 + PHPH1P 11127 + PHPH2P 52764 + PHHH1P 585 + PHHH2P 1116 + HHHH 18 + + TOTAL 90411680 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372585958207 a.u. + E2(AA) = -0.037951135992 a.u. + E2(BB) = -0.001108807438 a.u. + E2(AB) = -0.134382288208 a.u. + E2(SINGLE) = -0.003201084462 a.u. + E2(TOT) = -0.173442231639 a.u. + Total MP2 energy = -74.549229274309 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 4 198 12] 0.01181 [ 4 3 88 55]-0.01072 [ 5 3 143 55]-0.01072 +[ 5 4 143 88]-0.01072 [ 5 3 176 11] 0.01042 [ 4 3 121 11] 0.01004 +[ 5 4 197 12]-0.00867 [ 5 4 198 8]-0.00866 [ 5 4 197 8] 0.00838 +[ 5 3 146 55] 0.00814 [ 4 3 91 55] 0.00814 [ 4 3 88 58] 0.00814 +[ 5 3 143 58] 0.00814 [ 5 4 146 88] 0.00814 [ 5 4 143 91] 0.00814 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 32589 symmetry allowed elements): 0.0689812162. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 93 85]-0.00130 [ 2 1 59 51]-0.00130 [ 2 1 149 141]-0.00130 +[ 2 1 99 85] 0.00122 [ 2 1 155 141] 0.00122 [ 2 1 65 51] 0.00122 +[ 2 1 90 85] 0.00080 [ 2 1 56 51] 0.00080 [ 2 1 146 141] 0.00080 +[ 2 1 65 56] 0.00080 [ 2 1 155 146] 0.00080 [ 2 1 99 90] 0.00080 +[ 2 1 65 53]-0.00077 [ 2 1 155 143]-0.00077 [ 2 1 99 87]-0.00077 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 3582 symmetry allowed elements): 0.0051119109. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 11 51]-0.02207 [ 4 2 12 85]-0.01947 [ 3 2 121 85] 0.01912 +[ 3 2 176 141] 0.01912 [ 5 2 198 85] 0.01912 [ 4 2 121 51] 0.01912 +[ 5 2 176 51] 0.01912 [ 4 2 198 141] 0.01912 [ 5 2 12 141] 0.01876 +[ 3 2 9 51] 0.01824 [ 4 2 8 85] 0.01632 [ 4 2 120 51]-0.01582 +[ 4 2 197 141]-0.01582 [ 5 2 197 85]-0.01582 [ 5 2 175 51]-0.01582 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 69580 symmetry allowed elements): 0.1198017803. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 32.64/ 68.68 seconds. +--executable xintprc finished with status 0 in 68.98 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.176696724106 a.u. + The total correlation energy is -0.186900281012 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.37804706E-02. + Largest element of DIIS residual : 0.37804706E-02. + The total correlation energy is -0.188996149768 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.12232383E-02. + Largest element of DIIS residual : 0.75225184E-03. + The total correlation energy is -0.189579056147 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.28180848E-03. + Largest element of DIIS residual : -0.35842776E-03. + The total correlation energy is -0.189650891504 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12383815E-03. + Largest element of DIIS residual : -0.65199481E-04. + The total correlation energy is -0.189655901397 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.33576397E-04. + Largest element of DIIS residual : -0.11516282E-04. + The total correlation energy is -0.189655547027 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.60160842E-05. + Largest element of DIIS residual : -0.41341390E-05. + The total correlation energy is -0.189655678573 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.10845830E-05. + Largest element of DIIS residual : 0.37517400E-06. + The total correlation energy is -0.189655710612 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.12863545E-06. + Largest element of DIIS residual : -0.64075719E-07. + The total correlation energy is -0.189655697819 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.29998513E-07. + Largest element of DIIS residual : -0.21601151E-07. + The total correlation energy is -0.189655693371 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.96435381E-08. + Largest element of DIIS residual : -0.78151736E-08. + The total correlation energy is -0.189655692680 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.31670550E-08. + Largest element of DIIS residual : -0.13556597E-08. + The total correlation energy is -0.189655692602 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.68992444E-09. + Largest element of DIIS residual : 0.39179223E-09. + The total correlation energy is -0.189655692612 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.22045005E-09. + Largest element of DIIS residual : 0.13742640E-09. + The total correlation energy is -0.189655692607 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.66446864E-10. + Largest element of DIIS residual : 0.17113362E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.189655692603 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 7 ]-0.01791 [ 2 6 ] 0.01397 [ 2 10 ] 0.01390 +[ 2 18 ]-0.00340 [ 4 91 ] 0.00262 [ 3 58 ] 0.00262 +[ 5 146 ] 0.00262 [ 3 55 ]-0.00184 [ 4 88 ]-0.00184 +[ 5 143 ]-0.00184 [ 1 18 ]-0.00144 [ 1 10 ] 0.00142 +[ 3 61 ]-0.00117 [ 4 94 ]-0.00117 [ 5 149 ]-0.00117 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 195 symmetry allowed elements): 0.0276011904. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 4 143 88]-0.01223 [ 4 3 88 55]-0.01223 [ 5 3 143 55]-0.01223 +[ 5 4 198 12] 0.01199 [ 5 3 176 11] 0.01058 [ 4 3 121 11] 0.01019 +[ 5 4 143 91] 0.00929 [ 5 4 146 88] 0.00929 [ 4 3 91 55] 0.00929 +[ 4 3 88 58] 0.00929 [ 5 3 143 58] 0.00929 [ 5 3 146 55] 0.00929 +[ 5 4 197 12]-0.00871 [ 5 4 198 8]-0.00870 [ 5 4 146 91]-0.00867 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 32589 symmetry allowed elements): 0.0739864161. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 4 ] 0.02074 [ 2 3 ]-0.01747 [ 2 7 ]-0.01183 +[ 2 15 ] 0.00095 [ 1 15 ] 0.00094 [ 1 7 ]-0.00093 +[ 2 21 ] 0.00076 [ 1 4 ] 0.00060 [ 1 21 ]-0.00058 +[ 1 3 ]-0.00034 [ 1 31 ] 0.00021 [ 2 31 ]-0.00019 +[ 1 34 ]-0.00006 [ 2 34 ] 0.00004 [ 1 40 ] 0.00002 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 96 symmetry allowed elements): 0.0296558155. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 93 85]-0.00120 [ 2 1 59 51]-0.00120 [ 2 1 149 141]-0.00120 +[ 2 1 99 85] 0.00115 [ 2 1 155 141] 0.00115 [ 2 1 65 51] 0.00115 +[ 2 1 65 56] 0.00078 [ 2 1 155 146] 0.00078 [ 2 1 99 90] 0.00078 +[ 2 1 65 53]-0.00074 [ 2 1 155 143]-0.00074 [ 2 1 99 87]-0.00074 +[ 2 1 90 85] 0.00072 [ 2 1 56 51] 0.00072 [ 2 1 146 141] 0.00072 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 3582 symmetry allowed elements): 0.0048419209. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 11 51]-0.02683 [ 3 2 9 51] 0.02397 [ 4 2 12 85]-0.02367 +[ 5 2 198 85] 0.02325 [ 3 2 121 85] 0.02325 [ 4 2 198 141] 0.02325 +[ 3 2 176 141] 0.02325 [ 4 2 121 51] 0.02325 [ 5 2 176 51] 0.02325 +[ 5 2 12 141] 0.02280 [ 4 2 8 85] 0.02145 [ 4 2 197 141]-0.02079 +[ 5 2 197 85]-0.02079 [ 4 2 120 51]-0.02079 [ 3 2 120 85]-0.02079 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 69580 symmetry allowed elements): 0.1428505468. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.176696724106 -74.549282682314 DIIS + 1 -0.186900281012 -74.559486239219 DIIS + 2 -0.188996149768 -74.561582107975 DIIS + 3 -0.189579056147 -74.562165014354 DIIS + 4 -0.189650891504 -74.562236849712 DIIS + 5 -0.189655901397 -74.562241859604 DIIS + 6 -0.189655547027 -74.562241505234 DIIS + 7 -0.189655678573 -74.562241636780 DIIS + 8 -0.189655710612 -74.562241668819 DIIS + 9 -0.189655697819 -74.562241656026 DIIS + 10 -0.189655693371 -74.562241651578 DIIS + 11 -0.189655692680 -74.562241650888 DIIS + 12 -0.189655692602 -74.562241650810 DIIS + 13 -0.189655692612 -74.562241650819 DIIS + 14 -0.189655692603 -74.562241650810 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000014907375206 + @TRPS2-I, E4ST B 0.000006944251615 + E(CCSD) = -74.562241650810 + E(CCSD(T)) = -74.564659915080 + @CHECKOUT-I, Total execution time (CPU/WALL): 30.58/ 32.04 seconds. +--executable xvcc finished with status 0 in 32.16 seconds (walltime). + The final electronic energy is -74.564659915080099 a.u. + This computation required 611.88 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 13:01:43 EDT 2024 + diff --git a/O+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt b/O+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..10f9ba3 --- /dev/null +++ b/O+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDT.txt @@ -0,0 +1,963 @@ +Starting run at: Tue Mar 19 10:53:22 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra360 + Tue Mar 19 10:53:23 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 27 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 1.62 seconds. +--executable xjoda finished with status 0 in 1.73 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 8.21500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.0560000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 634 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 2993 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2170 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 3304 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 9101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.03 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.97 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 27 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 9 + 2 4 + 3 4 + 4 2 + 5 4 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 70036 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -72.156534258416002 0.4854746730D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -73.790237332936968 0.3614303925D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.325889902165869 0.7880194925D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.347267194056059 0.3886724272D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.349277345353130 0.5108314859D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.349323515162425 0.8375873982D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.349338242813673 0.2534631145D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.349338364820852 0.2473205592D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.349338364827446 0.2352999915D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.349338364827332 0.6979482792D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.349338364827176 0.2680460298D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.349338364827275 0.4886246963D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4160711261 -582.7609223343 Ag Ag (1) + 2 2 -2.0607976631 -56.0771553197 Ag Ag (1) + 3 20 -1.3249280571 -36.0531253379 T1u B1u (5) + 4 14 -1.3249280571 -36.0531253379 T1u B3u (3) + 5 10 -1.3249280571 -36.0531253379 T1u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1179726106 -3.2101979386 Ag Ag (1) + 7 11 -0.0656988472 -1.7877565204 T1u B2u (2) + 8 15 -0.0656988472 -1.7877565204 T1u B3u (3) + 9 21 -0.0656988472 -1.7877565204 T1u B1u (5) + 10 18 0.5145583988 14.0018458706 Hg B1g (4) + 11 26 0.5145583988 14.0018458706 Hg B2g (7) + 12 4 0.5145583988 14.0018458706 Hg Ag (1) + 13 24 0.5145583988 14.0018458706 Hg B3g (6) + 14 5 0.5145583988 14.0018458706 Hg Ag (1) + 15 12 0.7679493360 20.8969638132 T1u B2u (2) + 16 16 0.7679493360 20.8969638132 T1u B3u (3) + 17 22 0.7679493360 20.8969638132 T1u B1u (5) + 18 6 1.1234391712 30.5703340139 Ag Ag (1) + 19 7 2.8345391858 77.1317325472 Hg Ag (1) + 20 8 2.8345391858 77.1317325472 Hg Ag (1) + 21 25 2.8345391858 77.1317325472 Hg B3g (6) + 22 19 2.8345391858 77.1317325472 Hg B1g (4) + 23 27 2.8345391858 77.1317325472 Hg B2g (7) + 24 9 33.4510115306 910.2482998781 Ag Ag (1) + 25 17 38.4416620785 1046.0508053511 T1u B3u (3) + 26 13 38.4416620785 1046.0508053511 T1u B2u (2) + 27 23 38.4416620785 1046.0508053511 T1u B1u (5) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2862747006 -579.2289820369 Ag Ag (1) + 2 2 -1.5478748333 -42.1198155448 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 20 -0.3858990951 -10.5008482307 T1u B1u (5) + 4 10 -0.3858990951 -10.5008482307 T1u B2u (2) + 5 14 -0.3858990951 -10.5008482307 T1u B3u (3) + 6 3 -0.0956627714 -2.6031163499 Ag Ag (1) + 7 21 -0.0278104236 -0.7567601000 T1u B1u (5) + 8 11 -0.0278104236 -0.7567601000 T1u B2u (2) + 9 15 -0.0278104236 -0.7567601000 T1u B3u (3) + 10 18 0.5875574283 15.9882504506 Hg B1g (4) + 11 26 0.5875574283 15.9882504506 Hg B2g (7) + 12 24 0.5875574283 15.9882504506 Hg B3g (6) + 13 4 0.5875574283 15.9882504506 Hg Ag (1) + 14 5 0.5875574283 15.9882504506 Hg Ag (1) + 15 22 0.9634100873 26.2157212563 T1u B1u (5) + 16 12 0.9634100873 26.2157212563 T1u B2u (2) + 17 16 0.9634100873 26.2157212563 T1u B3u (3) + 18 6 1.2473187768 33.9412694568 Ag Ag (1) + 19 7 3.0528583484 83.0724989850 Hg Ag (1) + 20 8 3.0528583484 83.0724989850 Hg Ag (1) + 21 25 3.0528583484 83.0724989850 Hg B3g (6) + 22 19 3.0528583484 83.0724989850 Hg B1g (4) + 23 27 3.0528583484 83.0724989850 Hg B2g (7) + 24 9 33.5402557957 912.6767597907 Ag Ag (1) + 25 17 38.5339822550 1048.5629650683 T1u B3u (3) + 26 13 38.5339822550 1048.5629650683 T1u B2u (2) + 27 23 38.5339822550 1048.5629650683 T1u B1u (5) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.16 seconds. +--executable xvscf finished with status 0 in 0.23 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 634 AO integrals were read. + 1218 MO integrals (Spin case AAAA) were written to HF2AA. + 1218 MO integrals (Spin case BBBB) were written to HF2BB. + 2352 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2170 AO integrals were read. + 2352 MO integrals (Spin case AAAA) were written to HF2AA. + 2352 MO integrals (Spin case BBBB) were written to HF2BB. + 4704 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 2993 AO integrals were read. + 3273 MO integrals (Spin case AAAA) were written to HF2AA. + 3273 MO integrals (Spin case BBBB) were written to HF2BB. + 6252 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 3304 AO integrals were read. + 3384 MO integrals (Spin case AAAA) were written to HF2AA. + 3384 MO integrals (Spin case BBBB) were written to HF2BB. + 6768 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.4160711 1 15 38.4416621 2 + 2 -2.0607977 1 16 -0.0656988 3 + 3 -1.3249281 2 17 0.7679493 3 + 4 -1.3249281 3 18 38.4416621 3 + 5 -1.3249281 5 19 0.5145584 4 + 6 -0.1179726 1 20 2.8345392 4 + 7 0.5145584 1 21 -0.0656988 5 + 8 0.5145584 1 22 0.7679493 5 + 9 1.1234392 1 23 38.4416621 5 + 10 2.8345392 1 24 0.5145584 6 + 11 2.8345392 1 25 2.8345392 6 + 12 33.4510115 1 26 0.5145584 7 + 13 -0.0656988 2 27 2.8345392 7 + 14 0.7679493 2 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.2862747 1 15 -0.0278104 3 + 2 -1.5478748 1 16 0.9634101 3 + 3 -0.0956628 1 17 38.5339823 3 + 4 0.5875574 1 18 0.5875574 4 + 5 0.5875574 1 19 3.0528583 4 + 6 1.2473188 1 20 -0.3858991 5 + 7 3.0528583 1 21 -0.0278104 5 + 8 3.0528583 1 22 0.9634101 5 + 9 33.5402558 1 23 38.5339823 5 + 10 -0.3858991 2 24 0.5875574 6 + 11 -0.0278104 2 25 3.0528583 6 + 12 0.9634101 2 26 0.5875574 7 + 13 38.5339823 2 27 3.0528583 7 + 14 -0.3858991 3 +------------------------------------------------------------------------ + -21.4160711261134 -2.06079766307211 -1.32492805705508 + -1.32492805705508 -1.32492805705508 -0.117972610630682 + 0.514558398770768 0.514558398770771 1.12343917119243 + 2.83453918580332 2.83453918580333 33.4510115306419 + -6.569884721107924E-002 0.767949335983176 38.4416620784927 + -6.569884721107901E-002 0.767949335983178 38.4416620784927 + 0.514558398770768 2.83453918580333 -6.569884721107873E-002 + 0.767949335983179 38.4416620784927 0.514558398770768 + 2.83453918580333 0.514558398770768 2.83453918580333 + -21.2862747006440 -1.54787483332600 -9.566277140793078E-002 + 0.587557428285747 0.587557428285750 1.24731877677170 + 3.05285834843107 3.05285834843107 33.5402557956945 + -0.385899095109279 -2.781042363478486E-002 0.963410087277032 + 38.5339822549519 -0.385899095109279 -2.781042363478464E-002 + 0.963410087277034 38.5339822549519 0.587557428285746 + 3.05285834843108 -0.385899095109280 -2.781042363478513E-002 + 0.963410087277028 38.5339822549519 0.587557428285747 + 3.05285834843108 0.587557428285747 3.05285834843108 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 5.91 seconds. +--executable xvtran finished with status 0 in 5.98 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 4528 + PPPH 3866 + PPHH 921 + PHPH 609 + PHHH 270 + HHHH 33 + + TOTAL 10227 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 7333 + PPPH 2402 + PPHH 243 + PHPH 201 + PHHH 42 + HHHH 6 + + TOTAL 10227 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 11227 + PPPH1H 4949 + PPPH2H 1886 + PPHH 850 + PHPH1P 165 + PHPH2P 768 + PHHH1P 69 + PHHH2P 144 + HHHH 18 + + TOTAL 20076 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.349338364827 a.u. + E2(AA) = -0.023075783132 a.u. + E2(BB) = -0.000549762905 a.u. + E2(AB) = -0.088055242642 a.u. + E2(SINGLE) = -0.003166065065 a.u. + E2(TOT) = -0.111680788679 a.u. + Total MP2 energy = -74.464185218571 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 17 14]-0.01936 [ 5 3 22 14]-0.01936 [ 5 4 22 17]-0.01936 +[ 5 3 25 10] 0.01274 [ 4 3 20 11]-0.01241 [ 4 2 17 9]-0.01154 +[ 3 2 14 9]-0.01154 [ 5 2 22 9]-0.01154 [ 4 3 19 8]-0.01126 +[ 5 3 24 7] 0.01006 [ 5 4 27 11] 0.00966 [ 5 4 26 7] 0.00945 +[ 4 3 20 8] 0.00911 [ 5 3 24 10]-0.00892 [ 5 4 27 10] 0.00875 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 312 symmetry allowed elements): 0.0636350770. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 23 20]-0.00117 [ 2 1 17 14]-0.00117 [ 2 1 13 10]-0.00117 +[ 2 1 13 12]-0.00106 [ 2 1 17 16]-0.00106 [ 2 1 23 22]-0.00106 +[ 2 1 12 10] 0.00069 [ 2 1 22 20] 0.00069 [ 2 1 16 14] 0.00069 +[ 2 1 17 15]-0.00050 [ 2 1 23 21]-0.00050 [ 2 1 13 11]-0.00050 +[ 2 1 9 6]-0.00035 [ 2 1 12 11] 0.00023 [ 2 1 16 15] 0.00023 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0031501184. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 7 20] 0.02115 [ 4 2 11 14] 0.02096 [ 5 2 10 20]-0.02042 +[ 4 2 17 6]-0.01982 [ 5 2 22 6]-0.01982 [ 3 2 14 6]-0.01982 +[ 4 2 8 14]-0.01889 [ 3 2 25 20]-0.01857 [ 3 2 20 14]-0.01857 +[ 4 2 27 20]-0.01857 [ 5 2 27 14]-0.01857 [ 4 2 20 10]-0.01857 +[ 5 2 25 10]-0.01857 [ 4 2 26 20] 0.01834 [ 5 2 26 14] 0.01834 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 850 symmetry allowed elements): 0.1101515573. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.47/ 1.46 seconds. +--executable xintprc finished with status 0 in 1.52 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.114902619153 a.u. + transposing abij + The total correlation energy is -0.129687514661 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.57866382E-02. + Largest element of DIIS residual : 0.57866382E-02. + transposing abij + The total correlation energy is -0.132454443373 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.18821493E-02. + Largest element of DIIS residual : 0.10461736E-02. + transposing abij + The total correlation energy is -0.133372722837 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.44989310E-03. + Largest element of DIIS residual : 0.26122578E-03. + transposing abij + The total correlation energy is -0.133466942094 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.13905913E-03. + Largest element of DIIS residual : 0.55189093E-04. + transposing abij + The total correlation energy is -0.133476330999 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.28629080E-04. + Largest element of DIIS residual : 0.24322884E-04. + transposing abij + The total correlation energy is -0.133476129684 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.44609960E-05. + Largest element of DIIS residual : 0.26144958E-05. + transposing abij + The total correlation energy is -0.133476887047 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.97473561E-06. + Largest element of DIIS residual : -0.40865346E-06. + transposing abij + The total correlation energy is -0.133476984823 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.14528890E-06. + Largest element of DIIS residual : -0.88394632E-07. + transposing abij + The total correlation energy is -0.133477002262 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.21797139E-07. + Largest element of DIIS residual : -0.16803375E-07. + transposing abij + The total correlation energy is -0.133477005075 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.10252645E-07. + Largest element of DIIS residual : -0.85213462E-08. + transposing abij + The total correlation energy is -0.133477007522 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.18661656E-08. + Largest element of DIIS residual : 0.14382582E-08. + transposing abij + The total correlation energy is -0.133477007924 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.33886855E-08. + Largest element of DIIS residual : 0.78798125E-09. + transposing abij + The total correlation energy is -0.133477008320 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.12754299E-08. + Largest element of DIIS residual : -0.56214890E-09. + transposing abij + The total correlation energy is -0.133477008580 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.61768943E-09. + Largest element of DIIS residual : -0.79392244E-10. + transposing abij + The total correlation energy is -0.133477008523 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.29587793E-09. + Largest element of DIIS residual : -0.18718384E-10. + transposing abij + The total correlation energy is -0.133477008549 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.73933245E-10. + Largest element of DIIS residual : 0.51074581E-11. + Amplitude equations converged in 16iterations. + The total correlation energy is -0.133477008551 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ] 0.02000 [ 2 6 ]-0.01615 [ 3 13 ]-0.00261 +[ 4 16 ]-0.00261 [ 5 21 ]-0.00261 [ 1 9 ] 0.00175 +[ 3 14 ]-0.00149 [ 5 22 ]-0.00149 [ 4 17 ]-0.00149 +[ 1 12 ]-0.00072 [ 1 6 ]-0.00066 [ 3 15 ]-0.00007 +[ 4 18 ]-0.00007 [ 5 23 ]-0.00007 [ 2 12 ]-0.00006 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 23 symmetry allowed elements): 0.0263081063. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 22 14]-0.02253 [ 4 3 17 14]-0.02253 [ 5 4 22 17]-0.02253 +[ 3 2 14 9]-0.01344 [ 5 2 22 9]-0.01344 [ 4 2 17 9]-0.01344 +[ 5 3 25 10] 0.01299 [ 4 3 20 11]-0.01265 [ 4 3 19 8]-0.01161 +[ 5 3 24 7] 0.01037 [ 4 3 16 14]-0.01013 [ 5 3 21 14]-0.01013 +[ 5 4 22 16]-0.01013 [ 4 3 17 13]-0.01013 [ 5 3 22 13]-0.01013 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 312 symmetry allowed elements): 0.0706830988. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 3 ] 0.02539 [ 2 6 ]-0.02174 [ 1 6 ]-0.00136 +[ 1 9 ] 0.00066 [ 1 3 ] 0.00047 [ 2 9 ]-0.00035 +[ 2 7 ] 0.00000 [ 1 7 ] 0.00000 [ 2 8 ]-0.00000 +[ 2 5 ] 0.00000 [ 2 4 ]-0.00000 [ 1 4 ] 0.00000 +[ 1 8 ] 0.00000 [ 1 5 ] 0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 14 symmetry allowed elements): 0.0334681489. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 23 20]-0.00110 [ 2 1 17 14]-0.00110 [ 2 1 13 10]-0.00110 +[ 2 1 13 12]-0.00103 [ 2 1 17 16]-0.00103 [ 2 1 23 22]-0.00103 +[ 2 1 12 10] 0.00062 [ 2 1 22 20] 0.00062 [ 2 1 16 14] 0.00062 +[ 2 1 17 15]-0.00048 [ 2 1 23 21]-0.00048 [ 2 1 13 11]-0.00048 +[ 2 1 9 6]-0.00040 [ 2 1 12 11] 0.00021 [ 2 1 16 15] 0.00021 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0029998289. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 7 20] 0.02989 [ 4 2 8 14]-0.02670 [ 3 2 19 14] 0.02592 +[ 3 2 24 20] 0.02592 [ 4 2 26 20] 0.02592 [ 5 2 26 14] 0.02592 +[ 5 2 24 10] 0.02592 [ 4 2 19 10] 0.02592 [ 4 2 11 14] 0.02584 +[ 5 2 10 20]-0.02517 [ 3 2 8 10] 0.02507 [ 3 2 25 20]-0.02290 +[ 4 2 27 20]-0.02290 [ 3 2 20 14]-0.02290 [ 5 2 27 14]-0.02290 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 850 symmetry allowed elements): 0.1433911558. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.114902619153 -74.464240983980 DIIS + 1 -0.129687514661 -74.479025879489 DIIS + 2 -0.132454443373 -74.481792808201 DIIS + 3 -0.133372722837 -74.482711087665 DIIS + 4 -0.133466942094 -74.482805306922 DIIS + 5 -0.133476330999 -74.482814695826 DIIS + 6 -0.133476129684 -74.482814494511 DIIS + 7 -0.133476887047 -74.482815251875 DIIS + 8 -0.133476984823 -74.482815349650 DIIS + 9 -0.133477002262 -74.482815367089 DIIS + 10 -0.133477005075 -74.482815369902 DIIS + 11 -0.133477007522 -74.482815372349 DIIS + 12 -0.133477007924 -74.482815372751 DIIS + 13 -0.133477008320 -74.482815373147 DIIS + 14 -0.133477008580 -74.482815373408 DIIS + 15 -0.133477008523 -74.482815373351 DIIS + 16 -0.133477008551 -74.482815373378 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.34933836482728 a.u. + The correlation energy is -0.13347700855120 a.u. + The total energy is -74.48281537337847 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.36/ 1.17 seconds. +--executable xvcc finished with status 0 in 1.25 seconds (walltime). + The final electronic energy is -74.482815373378472 a.u. + This computation required 11.91 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 10:53:34 EDT 2024 + diff --git a/O+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt b/O+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..2fd02f4 --- /dev/null +++ b/O+/NR/AE/CFOUR-CFOUR/aCVDZ-EMSL_CCSDpT.txt @@ -0,0 +1,938 @@ +Starting run at: Tue Mar 19 10:52:51 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra354 + Tue Mar 19 10:52:52 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 27 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 13.58 seconds. +--executable xjoda finished with status 0 in 13.69 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 8.21500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.0560000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 634 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 2993 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2170 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 3304 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 9101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.09 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 27 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 9 + 2 4 + 3 4 + 4 2 + 5 4 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 70036 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -72.156534258416002 0.4854746730D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -73.790237332936968 0.3614303925D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.325889902165869 0.7880194925D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.347267194056059 0.3886724272D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.349277345353130 0.5108314859D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.349323515162425 0.8375873982D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.349338242813673 0.2534631145D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.349338364820852 0.2473205592D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.349338364827446 0.2352999915D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.349338364827332 0.6979482792D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.349338364827176 0.2680460298D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.349338364827275 0.4886246963D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4160711261 -582.7609223343 Ag Ag (1) + 2 2 -2.0607976631 -56.0771553197 Ag Ag (1) + 3 20 -1.3249280571 -36.0531253379 T1u B1u (5) + 4 14 -1.3249280571 -36.0531253379 T1u B3u (3) + 5 10 -1.3249280571 -36.0531253379 T1u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1179726106 -3.2101979386 Ag Ag (1) + 7 11 -0.0656988472 -1.7877565204 T1u B2u (2) + 8 15 -0.0656988472 -1.7877565204 T1u B3u (3) + 9 21 -0.0656988472 -1.7877565204 T1u B1u (5) + 10 18 0.5145583988 14.0018458706 Hg B1g (4) + 11 26 0.5145583988 14.0018458706 Hg B2g (7) + 12 4 0.5145583988 14.0018458706 Hg Ag (1) + 13 24 0.5145583988 14.0018458706 Hg B3g (6) + 14 5 0.5145583988 14.0018458706 Hg Ag (1) + 15 12 0.7679493360 20.8969638132 T1u B2u (2) + 16 16 0.7679493360 20.8969638132 T1u B3u (3) + 17 22 0.7679493360 20.8969638132 T1u B1u (5) + 18 6 1.1234391712 30.5703340139 Ag Ag (1) + 19 7 2.8345391858 77.1317325472 Hg Ag (1) + 20 8 2.8345391858 77.1317325472 Hg Ag (1) + 21 25 2.8345391858 77.1317325472 Hg B3g (6) + 22 19 2.8345391858 77.1317325472 Hg B1g (4) + 23 27 2.8345391858 77.1317325472 Hg B2g (7) + 24 9 33.4510115306 910.2482998781 Ag Ag (1) + 25 17 38.4416620785 1046.0508053511 T1u B3u (3) + 26 13 38.4416620785 1046.0508053511 T1u B2u (2) + 27 23 38.4416620785 1046.0508053511 T1u B1u (5) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2862747006 -579.2289820369 Ag Ag (1) + 2 2 -1.5478748333 -42.1198155448 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 20 -0.3858990951 -10.5008482307 T1u B1u (5) + 4 10 -0.3858990951 -10.5008482307 T1u B2u (2) + 5 14 -0.3858990951 -10.5008482307 T1u B3u (3) + 6 3 -0.0956627714 -2.6031163499 Ag Ag (1) + 7 21 -0.0278104236 -0.7567601000 T1u B1u (5) + 8 11 -0.0278104236 -0.7567601000 T1u B2u (2) + 9 15 -0.0278104236 -0.7567601000 T1u B3u (3) + 10 18 0.5875574283 15.9882504506 Hg B1g (4) + 11 26 0.5875574283 15.9882504506 Hg B2g (7) + 12 24 0.5875574283 15.9882504506 Hg B3g (6) + 13 4 0.5875574283 15.9882504506 Hg Ag (1) + 14 5 0.5875574283 15.9882504506 Hg Ag (1) + 15 22 0.9634100873 26.2157212563 T1u B1u (5) + 16 12 0.9634100873 26.2157212563 T1u B2u (2) + 17 16 0.9634100873 26.2157212563 T1u B3u (3) + 18 6 1.2473187768 33.9412694568 Ag Ag (1) + 19 7 3.0528583484 83.0724989850 Hg Ag (1) + 20 8 3.0528583484 83.0724989850 Hg Ag (1) + 21 25 3.0528583484 83.0724989850 Hg B3g (6) + 22 19 3.0528583484 83.0724989850 Hg B1g (4) + 23 27 3.0528583484 83.0724989850 Hg B2g (7) + 24 9 33.5402557957 912.6767597907 Ag Ag (1) + 25 17 38.5339822550 1048.5629650683 T1u B3u (3) + 26 13 38.5339822550 1048.5629650683 T1u B2u (2) + 27 23 38.5339822550 1048.5629650683 T1u B1u (5) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 0.20 seconds. +--executable xvscf finished with status 0 in 0.27 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 634 AO integrals were read. + 1218 MO integrals (Spin case AAAA) were written to HF2AA. + 1218 MO integrals (Spin case BBBB) were written to HF2BB. + 2352 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2170 AO integrals were read. + 2352 MO integrals (Spin case AAAA) were written to HF2AA. + 2352 MO integrals (Spin case BBBB) were written to HF2BB. + 4704 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 2993 AO integrals were read. + 3273 MO integrals (Spin case AAAA) were written to HF2AA. + 3273 MO integrals (Spin case BBBB) were written to HF2BB. + 6252 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 3304 AO integrals were read. + 3384 MO integrals (Spin case AAAA) were written to HF2AA. + 3384 MO integrals (Spin case BBBB) were written to HF2BB. + 6768 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.4160711 1 15 38.4416621 2 + 2 -2.0607977 1 16 -0.0656988 3 + 3 -1.3249281 2 17 0.7679493 3 + 4 -1.3249281 3 18 38.4416621 3 + 5 -1.3249281 5 19 0.5145584 4 + 6 -0.1179726 1 20 2.8345392 4 + 7 0.5145584 1 21 -0.0656988 5 + 8 0.5145584 1 22 0.7679493 5 + 9 1.1234392 1 23 38.4416621 5 + 10 2.8345392 1 24 0.5145584 6 + 11 2.8345392 1 25 2.8345392 6 + 12 33.4510115 1 26 0.5145584 7 + 13 -0.0656988 2 27 2.8345392 7 + 14 0.7679493 2 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.2862747 1 15 -0.0278104 3 + 2 -1.5478748 1 16 0.9634101 3 + 3 -0.0956628 1 17 38.5339823 3 + 4 0.5875574 1 18 0.5875574 4 + 5 0.5875574 1 19 3.0528583 4 + 6 1.2473188 1 20 -0.3858991 5 + 7 3.0528583 1 21 -0.0278104 5 + 8 3.0528583 1 22 0.9634101 5 + 9 33.5402558 1 23 38.5339823 5 + 10 -0.3858991 2 24 0.5875574 6 + 11 -0.0278104 2 25 3.0528583 6 + 12 0.9634101 2 26 0.5875574 7 + 13 38.5339823 2 27 3.0528583 7 + 14 -0.3858991 3 +------------------------------------------------------------------------ + -21.4160711261134 -2.06079766307211 -1.32492805705508 + -1.32492805705508 -1.32492805705508 -0.117972610630682 + 0.514558398770768 0.514558398770771 1.12343917119243 + 2.83453918580332 2.83453918580333 33.4510115306419 + -6.569884721107924E-002 0.767949335983176 38.4416620784927 + -6.569884721107901E-002 0.767949335983178 38.4416620784927 + 0.514558398770768 2.83453918580333 -6.569884721107873E-002 + 0.767949335983179 38.4416620784927 0.514558398770768 + 2.83453918580333 0.514558398770768 2.83453918580333 + -21.2862747006440 -1.54787483332600 -9.566277140793078E-002 + 0.587557428285747 0.587557428285750 1.24731877677170 + 3.05285834843107 3.05285834843107 33.5402557956945 + -0.385899095109279 -2.781042363478486E-002 0.963410087277032 + 38.5339822549519 -0.385899095109279 -2.781042363478464E-002 + 0.963410087277034 38.5339822549519 0.587557428285746 + 3.05285834843108 -0.385899095109280 -2.781042363478513E-002 + 0.963410087277028 38.5339822549519 0.587557428285747 + 3.05285834843108 0.587557428285747 3.05285834843108 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 3.02 seconds. +--executable xvtran finished with status 0 in 3.09 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 4528 + PPPH 3866 + PPHH 921 + PHPH 609 + PHHH 270 + HHHH 33 + + TOTAL 10227 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 7333 + PPPH 2402 + PPHH 243 + PHPH 201 + PHHH 42 + HHHH 6 + + TOTAL 10227 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 11227 + PPPH1H 4949 + PPPH2H 1886 + PPHH 850 + PHPH1P 165 + PHPH2P 768 + PHHH1P 69 + PHHH2P 144 + HHHH 18 + + TOTAL 20076 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.349338364827 a.u. + E2(AA) = -0.023075783132 a.u. + E2(BB) = -0.000549762905 a.u. + E2(AB) = -0.088055242642 a.u. + E2(SINGLE) = -0.003166065065 a.u. + E2(TOT) = -0.111680788679 a.u. + Total MP2 energy = -74.464185218571 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 17 14]-0.01936 [ 5 3 22 14]-0.01936 [ 5 4 22 17]-0.01936 +[ 5 3 25 10] 0.01274 [ 4 3 20 11]-0.01241 [ 4 2 17 9]-0.01154 +[ 3 2 14 9]-0.01154 [ 5 2 22 9]-0.01154 [ 4 3 19 8]-0.01126 +[ 5 3 24 7] 0.01006 [ 5 4 27 11] 0.00966 [ 5 4 26 7] 0.00945 +[ 4 3 20 8] 0.00911 [ 5 3 24 10]-0.00892 [ 5 4 27 10] 0.00875 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 312 symmetry allowed elements): 0.0636350770. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 23 20]-0.00117 [ 2 1 17 14]-0.00117 [ 2 1 13 10]-0.00117 +[ 2 1 13 12]-0.00106 [ 2 1 17 16]-0.00106 [ 2 1 23 22]-0.00106 +[ 2 1 12 10] 0.00069 [ 2 1 22 20] 0.00069 [ 2 1 16 14] 0.00069 +[ 2 1 17 15]-0.00050 [ 2 1 23 21]-0.00050 [ 2 1 13 11]-0.00050 +[ 2 1 9 6]-0.00035 [ 2 1 12 11] 0.00023 [ 2 1 16 15] 0.00023 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0031501184. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 7 20] 0.02115 [ 4 2 11 14] 0.02096 [ 5 2 10 20]-0.02042 +[ 4 2 17 6]-0.01982 [ 5 2 22 6]-0.01982 [ 3 2 14 6]-0.01982 +[ 4 2 8 14]-0.01889 [ 3 2 25 20]-0.01857 [ 3 2 20 14]-0.01857 +[ 4 2 27 20]-0.01857 [ 5 2 27 14]-0.01857 [ 4 2 20 10]-0.01857 +[ 5 2 25 10]-0.01857 [ 4 2 26 20] 0.01834 [ 5 2 26 14] 0.01834 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 850 symmetry allowed elements): 0.1101515573. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.45/ 21.46 seconds. +--executable xintprc finished with status 0 in 21.53 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.114902619153 a.u. + The total correlation energy is -0.129073557049 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.54277212E-02. + Largest element of DIIS residual : 0.54277212E-02. + The total correlation energy is -0.131574515607 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17084864E-02. + Largest element of DIIS residual : 0.10677394E-02. + The total correlation energy is -0.132360940885 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.40001033E-03. + Largest element of DIIS residual : 0.24036117E-03. + The total correlation energy is -0.132435197641 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.12744400E-03. + Largest element of DIIS residual : 0.47404275E-04. + The total correlation energy is -0.132437507556 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.25137888E-04. + Largest element of DIIS residual : 0.17573660E-04. + The total correlation energy is -0.132437343731 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.33453349E-05. + Largest element of DIIS residual : 0.18843279E-05. + The total correlation energy is -0.132437503638 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.69304030E-06. + Largest element of DIIS residual : 0.35063399E-06. + The total correlation energy is -0.132437504648 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.88116960E-07. + Largest element of DIIS residual : 0.55250995E-07. + The total correlation energy is -0.132437500613 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.12227941E-07. + Largest element of DIIS residual : -0.10032178E-07. + The total correlation energy is -0.132437498606 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.33241527E-08. + Largest element of DIIS residual : -0.27320077E-08. + The total correlation energy is -0.132437498103 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.14836268E-08. + Largest element of DIIS residual : -0.10827204E-08. + The total correlation energy is -0.132437498025 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.51138168E-09. + Largest element of DIIS residual : -0.28221442E-09. + The total correlation energy is -0.132437498014 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11968456E-09. + Largest element of DIIS residual : -0.55532114E-10. + The total correlation energy is -0.132437498014 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.26246057E-10. + Largest element of DIIS residual : -0.17219070E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.132437498013 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ] 0.01972 [ 2 6 ]-0.01582 [ 3 13 ]-0.00292 +[ 4 16 ]-0.00292 [ 5 21 ]-0.00292 [ 3 14 ]-0.00191 +[ 5 22 ]-0.00191 [ 4 17 ]-0.00191 [ 1 9 ] 0.00175 +[ 1 12 ]-0.00072 [ 1 6 ]-0.00066 [ 3 15 ]-0.00007 +[ 4 18 ]-0.00007 [ 5 23 ]-0.00007 [ 2 12 ]-0.00006 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 23 symmetry allowed elements): 0.0260656360. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 22 14]-0.02214 [ 4 3 17 14]-0.02214 [ 5 4 22 17]-0.02214 +[ 3 2 14 9]-0.01337 [ 4 2 17 9]-0.01337 [ 5 2 22 9]-0.01337 +[ 5 3 25 10] 0.01295 [ 4 3 20 11]-0.01261 [ 4 3 19 8]-0.01127 +[ 5 3 24 7] 0.01007 [ 4 3 16 14]-0.00982 [ 5 3 21 14]-0.00982 +[ 5 4 22 16]-0.00982 [ 5 4 21 17]-0.00982 [ 5 3 22 13]-0.00982 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 312 symmetry allowed elements): 0.0696023412. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 3 ] 0.02551 [ 2 6 ]-0.02185 [ 1 6 ]-0.00136 +[ 1 9 ] 0.00066 [ 1 3 ] 0.00047 [ 2 9 ]-0.00036 +[ 2 7 ] 0.00000 [ 1 7 ] 0.00000 [ 2 8 ]-0.00000 +[ 2 5 ] 0.00000 [ 2 4 ]-0.00000 [ 1 4 ] 0.00000 +[ 1 8 ] 0.00000 [ 1 5 ] 0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 14 symmetry allowed elements): 0.0336294401. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 23 20]-0.00110 [ 2 1 17 14]-0.00110 [ 2 1 13 10]-0.00110 +[ 2 1 13 12]-0.00103 [ 2 1 17 16]-0.00103 [ 2 1 23 22]-0.00103 +[ 2 1 22 20] 0.00061 [ 2 1 12 10] 0.00061 [ 2 1 16 14] 0.00061 +[ 2 1 17 15]-0.00048 [ 2 1 23 21]-0.00048 [ 2 1 13 11]-0.00048 +[ 2 1 9 6]-0.00039 [ 2 1 12 11] 0.00021 [ 2 1 16 15] 0.00021 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 42 symmetry allowed elements): 0.0029989904. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 7 20] 0.02921 [ 4 2 8 14]-0.02610 [ 4 2 11 14] 0.02572 +[ 3 2 19 14] 0.02534 [ 3 2 24 20] 0.02534 [ 4 2 26 20] 0.02534 +[ 5 2 26 14] 0.02534 [ 4 2 19 10] 0.02534 [ 5 2 24 10] 0.02534 +[ 5 2 10 20]-0.02505 [ 3 2 8 10] 0.02450 [ 3 2 25 20]-0.02279 +[ 4 2 27 20]-0.02279 [ 3 2 20 14]-0.02279 [ 5 2 27 14]-0.02279 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 850 symmetry allowed elements): 0.1414455567. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.114902619153 -74.464240983980 DIIS + 1 -0.129073557049 -74.478411921876 DIIS + 2 -0.131574515607 -74.480912880434 DIIS + 3 -0.132360940885 -74.481699305712 DIIS + 4 -0.132435197641 -74.481773562468 DIIS + 5 -0.132437507556 -74.481775872384 DIIS + 6 -0.132437343731 -74.481775708558 DIIS + 7 -0.132437503638 -74.481775868465 DIIS + 8 -0.132437504648 -74.481775869476 DIIS + 9 -0.132437500613 -74.481775865441 DIIS + 10 -0.132437498606 -74.481775863433 DIIS + 11 -0.132437498103 -74.481775862930 DIIS + 12 -0.132437498025 -74.481775862852 DIIS + 13 -0.132437498014 -74.481775862841 DIIS + 14 -0.132437498013 -74.481775862841 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000019892903061 + @TRPS2-I, E4ST B 0.000015257955433 + E(CCSD) = -74.481775862841 + E(CCSD(T)) = -74.482683353672 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.09 seconds. +--executable xvcc finished with status 0 in 0.18 seconds (walltime). + The final electronic energy is -74.482683353672030 a.u. + This computation required 39.16 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 10:53:31 EDT 2024 + diff --git a/O+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt b/O+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..6ad52b5 --- /dev/null +++ b/O+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDT.txt @@ -0,0 +1,1361 @@ +Starting run at: Tue Mar 19 11:05:40 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra702 + Tue Mar 19 11:05:40 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 109 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 1.49 seconds. +--executable xjoda finished with status 0 in 1.54 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 16 9 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.9740000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 34.9000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 93.8810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 6.959000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 8 + 63.4200000000000 6.044000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.4750000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 42.7300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 126.140000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.9270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.5440000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.4830000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.04/ 0.04 SECONDS. + @TWOEL-I, 58779 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 458861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 269470 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 971729 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1758839. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 2.40/ 3.08 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.46/ 3.23 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 3.27 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 109 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 27 + 2 16 + 3 16 + 4 10 + 5 16 + 6 10 + 7 10 + 8 4 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 654862 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 4 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.204969114207756 0.8763662935D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.244698346065960 0.8670446776D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.130908650389017 0.1872910424D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.345017492021952 0.8932605411D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.371045209028878 0.1790217402D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.371225659781700 0.1349145857D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.371287390584101 0.5477132614D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.371288242316524 0.8578565307D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.371288623779563 0.4008146649D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.371288623952566 0.1290053018D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.371288623953774 0.7001363902D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.371288623953802 0.4579004442D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.371288623953873 0.2326811105D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.371288623953774 0.7018163828D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4119811538 -582.6496285297 Ag Ag (1) + 2 2 -2.0586909747 -56.0198294134 Ag Ag (1) + 3 70 -1.3267151509 -36.1017546326 T1u B1u (5) + 4 28 -1.3267151509 -36.1017546326 T1u B2u (2) + 5 44 -1.3267151509 -36.1017546326 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1340626625 -3.6480305091 Ag Ag (1) + 7 71 -0.0846247678 -2.3027570005 T1u B1u (5) + 8 45 -0.0846247678 -2.3027570005 T1u B3u (3) + 9 29 -0.0846247678 -2.3027570005 T1u B2u (2) + 10 60 0.1652596042 4.4969424510 Hg B1g (4) + 11 96 0.1652596042 4.4969424510 Hg B2g (7) + 12 4 0.1652596042 4.4969424510 Hg Ag (1) + 13 86 0.1652596042 4.4969424510 Hg B3g (6) + 14 5 0.1652596042 4.4969424510 Hg Ag (1) + 15 72 0.3225857409 8.7780042753 T1u B1u (5) + 16 46 0.3225857409 8.7780042753 T1u B3u (3) + 17 30 0.3225857409 8.7780042753 T1u B2u (2) + 18 6 0.4742344104 12.9045743628 Ag Ag (1) + 19 31 0.9568100831 26.0361260128 u B2u (2) + 20 47 0.9568100831 26.0361260128 u B3u (3) + 21 106 0.9568100831 26.0361260128 u Au (8) + 22 73 0.9568100831 26.0361260128 u B1u (5) + 23 74 0.9568100831 26.0361260128 u B1u (5) + 24 48 0.9568100831 26.0361260128 u B3u (3) + 25 32 0.9568100831 26.0361260128 u B2u (2) + 26 7 1.0371619013 28.2226101430 Hg Ag (1) + 27 97 1.0371619013 28.2226101430 Hg B2g (7) + 28 61 1.0371619013 28.2226101430 Hg B1g (4) + 29 87 1.0371619013 28.2226101430 Hg B3g (6) + 30 8 1.0371619013 28.2226101430 Hg Ag (1) + 31 75 2.1119213775 57.4683023149 T1u B1u (5) + 32 33 2.1119213775 57.4683023149 T1u B2u (2) + 33 49 2.1119213775 57.4683023149 T1u B3u (3) + 34 9 3.1512828866 85.7507668302 Ag Ag (1) + 35 10 3.1576339764 85.9235887682 g Ag (1) + 36 11 3.1576339764 85.9235887682 g Ag (1) + 37 12 3.1576339764 85.9235887682 g Ag (1) + 38 98 3.1576339764 85.9235887682 g B2g (7) + 39 62 3.1576339764 85.9235887682 g B1g (4) + 40 88 3.1576339764 85.9235887682 g B3g (6) + 41 63 3.1576339764 85.9235887682 g B1g (4) + 42 89 3.1576339764 85.9235887682 g B3g (6) + 43 99 3.1576339764 85.9235887682 g B2g (7) + 44 50 3.4814355023 94.7346762357 u B3u (3) + 45 34 3.4814355023 94.7346762357 u B2u (2) + 46 76 3.4814355023 94.7346762357 u B1u (5) + 47 51 3.4814355023 94.7346762357 u B3u (3) + 48 107 3.4814355023 94.7346762357 u Au (8) + 49 35 3.4814355023 94.7346762357 u B2u (2) + 50 77 3.4814355023 94.7346762357 u B1u (5) + 51 64 3.6572490020 99.5188047827 Hg B1g (4) + 52 100 3.6572490020 99.5188047827 Hg B2g (7) + 53 13 3.6572490020 99.5188047827 Hg Ag (1) + 54 14 3.6572490020 99.5188047827 Hg Ag (1) + 55 90 3.6572490020 99.5188047827 Hg B3g (6) + 56 78 8.5875125657 233.6780968785 T1u B1u (5) + 57 52 8.5875125657 233.6780968785 T1u B3u (3) + 58 36 8.5875125657 233.6780968785 T1u B2u (2) + 59 101 9.9469676382 270.6707500717 g B2g (7) + 60 65 9.9469676382 270.6707500717 g B1g (4) + 61 15 9.9469676382 270.6707500717 g Ag (1) + 62 66 9.9469676382 270.6707500717 g B1g (4) + 63 91 9.9469676382 270.6707500717 g B3g (6) + 64 102 9.9469676382 270.6707500717 g B2g (7) + 65 16 9.9469676382 270.6707500717 g Ag (1) + 66 92 9.9469676382 270.6707500717 g B3g (6) + 67 17 9.9469676382 270.6707500717 g Ag (1) + 68 53 11.1178489433 302.5320501804 u B3u (3) + 69 79 11.1178489433 302.5320501804 u B1u (5) + 70 37 11.1178489433 302.5320501804 u B2u (2) + 71 80 11.1178489433 302.5320501804 u B1u (5) + 72 54 11.1178489433 302.5320501804 u B3u (3) + 73 108 11.1178489433 302.5320501804 u Au (8) + 74 38 11.1178489433 302.5320501804 u B2u (2) + 75 18 11.8691322696 322.9755088145 Hg Ag (1) + 76 19 11.8691322696 322.9755088145 Hg Ag (1) + 77 67 11.8691322696 322.9755088145 Hg B1g (4) + 78 103 11.8691322696 322.9755088145 Hg B2g (7) + 79 93 11.8691322696 322.9755088145 Hg B3g (6) + 80 20 15.6828743126 426.7527057345 Ag Ag (1) + 81 81 32.3968366450 881.5627428947 T1u B1u (5) + 82 55 32.3968366450 881.5627428947 T1u B3u (3) + 83 39 32.3968366450 881.5627428947 T1u B2u (2) + 84 94 46.2789042196 1259.3130060501 Hg B3g (6) + 85 21 46.2789042196 1259.3130060501 Hg Ag (1) + 86 68 46.2789042196 1259.3130060501 Hg B1g (4) + 87 104 46.2789042196 1259.3130060501 Hg B2g (7) + 88 22 46.2789042196 1259.3130060501 Hg Ag (1) + 89 23 62.2853188770 1694.8696921538 Ag Ag (1) + 90 40 102.5703519263 2791.0811717389 u B2u (2) + 91 109 102.5703519263 2791.0811717389 u Au (8) + 92 82 102.5703519263 2791.0811717389 u B1u (5) + 93 83 102.5703519263 2791.0811717389 u B1u (5) + 94 56 102.5703519263 2791.0811717390 u B3u (3) + 95 41 102.5703519263 2791.0811717390 u B2u (2) + 96 57 102.5703519263 2791.0811717390 u B3u (3) + 97 58 115.7848411972 3150.6657057251 T1u B3u (3) + 98 84 115.7848411972 3150.6657057251 T1u B1u (5) + 99 42 115.7848411972 3150.6657057251 T1u B2u (2) + 100 24 197.8224505194 5383.0225462099 Hg Ag (1) + 101 95 197.8224505194 5383.0225462099 Hg B3g (6) + 102 69 197.8224505194 5383.0225462099 Hg B1g (4) + 103 105 197.8224505194 5383.0225462099 Hg B2g (7) + 104 25 197.8224505194 5383.0225462099 Hg Ag (1) + 105 26 214.9046868376 5847.8538279956 Ag Ag (1) + 106 59 394.3929894060 10731.9788449978 T1u B3u (3) + 107 43 394.3929894060 10731.9788449978 T1u B2u (2) + 108 85 394.3929894060 10731.9788449978 T1u B1u (5) + 109 27 893.7413516494 24319.9385801654 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2821014632 -579.1154224727 Ag Ag (1) + 2 2 -1.5427990631 -41.9816968157 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 70 -0.3831928095 -10.4272064567 T1u B1u (5) + 4 44 -0.3831928095 -10.4272064567 T1u B3u (3) + 5 28 -0.3831928095 -10.4272064567 T1u B2u (2) + 6 3 -0.1182458210 -3.2176323718 Ag Ag (1) + 7 29 -0.0594050531 -1.6164936761 T1u B2u (2) + 8 71 -0.0594050531 -1.6164936761 T1u B1u (5) + 9 45 -0.0594050531 -1.6164936761 T1u B3u (3) + 10 60 0.1819498152 4.9511061799 Hg B1g (4) + 11 96 0.1819498152 4.9511061799 Hg B2g (7) + 12 86 0.1819498152 4.9511061799 Hg B3g (6) + 13 4 0.1819498152 4.9511061799 Hg Ag (1) + 14 5 0.1819498152 4.9511061799 Hg Ag (1) + 15 46 0.4208388497 11.4516072893 T1u B3u (3) + 16 72 0.4208388497 11.4516072893 T1u B1u (5) + 17 30 0.4208388497 11.4516072893 T1u B2u (2) + 18 6 0.5338209256 14.5260058746 Ag Ag (1) + 19 73 0.9702616682 26.4021622506 u B1u (5) + 20 31 0.9702616682 26.4021622506 u B2u (2) + 21 47 0.9702616682 26.4021622506 u B3u (3) + 22 106 0.9702616682 26.4021622506 u Au (8) + 23 74 0.9702616682 26.4021622506 u B1u (5) + 24 32 0.9702616682 26.4021622506 u B2u (2) + 25 48 0.9702616682 26.4021622506 u B3u (3) + 26 97 1.1440665106 31.1316324561 Hg B2g (7) + 27 61 1.1440665106 31.1316324561 Hg B1g (4) + 28 7 1.1440665106 31.1316324561 Hg Ag (1) + 29 87 1.1440665106 31.1316324561 Hg B3g (6) + 30 8 1.1440665106 31.1316324561 Hg Ag (1) + 31 49 2.2864848706 62.2184164521 T1u B3u (3) + 32 75 2.2864848706 62.2184164521 T1u B1u (5) + 33 33 2.2864848706 62.2184164521 T1u B2u (2) + 34 9 3.1818913380 86.5836651346 g Ag (1) + 35 10 3.1818913380 86.5836651346 g Ag (1) + 36 62 3.1818913380 86.5836651346 g B1g (4) + 37 98 3.1818913380 86.5836651346 g B2g (7) + 38 88 3.1818913380 86.5836651346 g B3g (6) + 39 11 3.1818913380 86.5836651346 g Ag (1) + 40 63 3.1818913380 86.5836651346 g B1g (4) + 41 99 3.1818913380 86.5836651346 g B2g (7) + 42 89 3.1818913380 86.5836651346 g B3g (6) + 43 12 3.2801078449 89.2562721599 Ag Ag (1) + 44 34 3.5565754432 96.7793379750 u B2u (2) + 45 50 3.5565754432 96.7793379750 u B3u (3) + 46 35 3.5565754432 96.7793379750 u B2u (2) + 47 51 3.5565754432 96.7793379750 u B3u (3) + 48 107 3.5565754432 96.7793379750 u Au (8) + 49 76 3.5565754432 96.7793379750 u B1u (5) + 50 77 3.5565754432 96.7793379750 u B1u (5) + 51 64 3.8515049599 104.8047781322 Hg B1g (4) + 52 100 3.8515049599 104.8047781322 Hg B2g (7) + 53 90 3.8515049599 104.8047781322 Hg B3g (6) + 54 13 3.8515049599 104.8047781322 Hg Ag (1) + 55 14 3.8515049599 104.8047781322 Hg Ag (1) + 56 78 8.7384546841 237.7854407319 T1u B1u (5) + 57 52 8.7384546841 237.7854407319 T1u B3u (3) + 58 36 8.7384546841 237.7854407319 T1u B2u (2) + 59 65 10.0221507914 272.7165876766 g B1g (4) + 60 101 10.0221507914 272.7165876766 g B2g (7) + 61 66 10.0221507914 272.7165876766 g B1g (4) + 62 15 10.0221507914 272.7165876766 g Ag (1) + 63 91 10.0221507914 272.7165876766 g B3g (6) + 64 102 10.0221507914 272.7165876766 g B2g (7) + 65 16 10.0221507914 272.7165876766 g Ag (1) + 66 92 10.0221507914 272.7165876766 g B3g (6) + 67 17 10.0221507914 272.7165876766 g Ag (1) + 68 53 11.2492211457 306.1068695462 u B3u (3) + 69 79 11.2492211457 306.1068695462 u B2u (5) + 70 37 11.2492211457 306.1068695462 u B1u (2) + 71 80 11.2492211457 306.1068695462 u B1u (5) + 72 108 11.2492211457 306.1068695462 u Au (8) + 73 54 11.2492211457 306.1068695462 u B3u (3) + 74 38 11.2492211457 306.1068695462 u B2u (2) + 75 18 12.0355082549 327.5028295374 Hg Ag (1) + 76 19 12.0355082549 327.5028295374 Hg Ag (1) + 77 93 12.0355082549 327.5028295374 Hg B3g (6) + 78 103 12.0355082549 327.5028295374 Hg B2g (7) + 79 67 12.0355082549 327.5028295374 Hg B1g (4) + 80 20 15.7931316275 429.7529598036 Ag Ag (1) + 81 81 32.4758052511 883.7115879126 T1u B1u (5) + 82 55 32.4758052511 883.7115879126 T1u B3u (3) + 83 39 32.4758052511 883.7115879126 T1u B2u (2) + 84 94 46.3572115102 1261.4438557582 Hg B3g (6) + 85 21 46.3572115102 1261.4438557582 Hg Ag (1) + 86 68 46.3572115102 1261.4438557582 Hg B1g (4) + 87 104 46.3572115102 1261.4438557582 Hg B2g (7) + 88 22 46.3572115102 1261.4438557582 Hg Ag (1) + 89 23 62.3311805517 1696.1176517668 Ag Ag (1) + 90 109 102.6186353411 2792.3950302512 u Au (8) + 91 40 102.6186353411 2792.3950302512 u B2u (2) + 92 82 102.6186353411 2792.3950302512 u B1u (5) + 93 56 102.6186353411 2792.3950302513 u B3u (3) + 94 83 102.6186353411 2792.3950302513 u B1u (5) + 95 41 102.6186353411 2792.3950302513 u B2u (2) + 96 57 102.6186353411 2792.3950302513 u B3u (3) + 97 58 115.8125820305 3151.4205721748 T1u B3u (3) + 98 84 115.8125820305 3151.4205721748 T1u B1u (5) + 99 42 115.8125820305 3151.4205721748 T1u B2u (2) + 100 24 197.8412239044 5383.5333959879 Hg Ag (1) + 101 95 197.8412239044 5383.5333959879 Hg B3g (6) + 102 105 197.8412239044 5383.5333959879 Hg B2g (7) + 103 69 197.8412239044 5383.5333959879 Hg B1g (4) + 104 25 197.8412239044 5383.5333959879 Hg Ag (1) + 105 26 214.9187572675 5848.2367038566 Ag Ag (1) + 106 59 394.4003178390 10732.1782617979 T1u B3u (3) + 107 43 394.4003178390 10732.1782617979 T1u B2u (2) + 108 85 394.4003178390 10732.1782617979 T1u B1u (5) + 109 27 893.7449665493 24320.0369465929 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 7.95/ 1.97 seconds. +--executable xvscf finished with status 0 in 2.01 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 58779 AO integrals were read. + 104254 MO integrals (Spin case AAAA) were written to HF2AA. + 104254 MO integrals (Spin case BBBB) were written to HF2BB. + 207547 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 269470 AO integrals were read. + 357987 MO integrals (Spin case AAAA) were written to HF2AA. + 357987 MO integrals (Spin case BBBB) were written to HF2BB. + 715974 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 458861 AO integrals were read. + 634683 MO integrals (Spin case AAAA) were written to HF2AA. + 634683 MO integrals (Spin case BBBB) were written to HF2BB. + 1264332 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 971729 AO integrals were read. + 1195752 MO integrals (Spin case AAAA) were written to HF2AA. + 1195752 MO integrals (Spin case BBBB) were written to HF2BB. + 2391504 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.4119812 1 56 32.3968366 3 + 2 -2.0586910 1 57 102.5703519 3 + 3 -1.3267152 2 58 102.5703519 3 + 4 -1.3267152 3 59 115.7848412 3 + 5 -1.3267152 5 60 394.3929894 3 + 6 -0.1340627 1 61 0.1652596 4 + 7 0.1652596 1 62 1.0371619 4 + 8 0.1652596 1 63 3.1576340 4 + 9 0.4742344 1 64 3.1576340 4 + 10 1.0371619 1 65 3.6572490 4 + 11 1.0371619 1 66 9.9469676 4 + 12 3.1512829 1 67 9.9469676 4 + 13 3.1576340 1 68 11.8691323 4 + 14 3.1576340 1 69 46.2789042 4 + 15 3.1576340 1 70 197.8224505 4 + 16 3.6572490 1 71 -0.0846248 5 + 17 3.6572490 1 72 0.3225857 5 + 18 9.9469676 1 73 0.9568101 5 + 19 9.9469676 1 74 0.9568101 5 + 20 9.9469676 1 75 2.1119214 5 + 21 11.8691323 1 76 3.4814355 5 + 22 11.8691323 1 77 3.4814355 5 + 23 15.6828743 1 78 8.5875126 5 + 24 46.2789042 1 79 11.1178489 5 + 25 46.2789042 1 80 11.1178489 5 + 26 62.2853189 1 81 32.3968366 5 + 27 197.8224505 1 82 102.5703519 5 + 28 197.8224505 1 83 102.5703519 5 + 29 214.9046868 1 84 115.7848412 5 + 30 893.7413516 1 85 394.3929894 5 + 31 -0.0846248 2 86 0.1652596 6 + 32 0.3225857 2 87 1.0371619 6 + 33 0.9568101 2 88 3.1576340 6 + 34 0.9568101 2 89 3.1576340 6 + 35 2.1119214 2 90 3.6572490 6 + 36 3.4814355 2 91 9.9469676 6 + 37 3.4814355 2 92 9.9469676 6 + 38 8.5875126 2 93 11.8691323 6 + 39 11.1178489 2 94 46.2789042 6 + 40 11.1178489 2 95 197.8224505 6 + 41 32.3968366 2 96 0.1652596 7 + 42 102.5703519 2 97 1.0371619 7 + 43 102.5703519 2 98 3.1576340 7 + 44 115.7848412 2 99 3.1576340 7 + 45 394.3929894 2 100 3.6572490 7 + 46 -0.0846248 3 101 9.9469676 7 + 47 0.3225857 3 102 9.9469676 7 + 48 0.9568101 3 103 11.8691323 7 + 49 0.9568101 3 104 46.2789042 7 + 50 2.1119214 3 105 197.8224505 7 + 51 3.4814355 3 106 0.9568101 8 + 52 3.4814355 3 107 3.4814355 8 + 53 8.5875126 3 108 11.1178489 8 + 54 11.1178489 3 109 102.5703519 8 + 55 11.1178489 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.2821015 1 56 102.6186353 3 + 2 -1.5427991 1 57 102.6186353 3 + 3 -0.1182458 1 58 115.8125820 3 + 4 0.1819498 1 59 394.4003178 3 + 5 0.1819498 1 60 0.1819498 4 + 6 0.5338209 1 61 1.1440665 4 + 7 1.1440665 1 62 3.1818913 4 + 8 1.1440665 1 63 3.1818913 4 + 9 3.1818913 1 64 3.8515050 4 + 10 3.1818913 1 65 10.0221508 4 + 11 3.1818913 1 66 10.0221508 4 + 12 3.2801078 1 67 12.0355083 4 + 13 3.8515050 1 68 46.3572115 4 + 14 3.8515050 1 69 197.8412239 4 + 15 10.0221508 1 70 -0.3831928 5 + 16 10.0221508 1 71 -0.0594051 5 + 17 10.0221508 1 72 0.4208388 5 + 18 12.0355083 1 73 0.9702617 5 + 19 12.0355083 1 74 0.9702617 5 + 20 15.7931316 1 75 2.2864849 5 + 21 46.3572115 1 76 3.5565754 5 + 22 46.3572115 1 77 3.5565754 5 + 23 62.3311806 1 78 8.7384547 5 + 24 197.8412239 1 79 11.2492211 5 + 25 197.8412239 1 80 11.2492211 5 + 26 214.9187573 1 81 32.4758053 5 + 27 893.7449665 1 82 102.6186353 5 + 28 -0.3831928 2 83 102.6186353 5 + 29 -0.0594051 2 84 115.8125820 5 + 30 0.4208388 2 85 394.4003178 5 + 31 0.9702617 2 86 0.1819498 6 + 32 0.9702617 2 87 1.1440665 6 + 33 2.2864849 2 88 3.1818913 6 + 34 3.5565754 2 89 3.1818913 6 + 35 3.5565754 2 90 3.8515050 6 + 36 8.7384547 2 91 10.0221508 6 + 37 11.2492211 2 92 10.0221508 6 + 38 11.2492211 2 93 12.0355083 6 + 39 32.4758053 2 94 46.3572115 6 + 40 102.6186353 2 95 197.8412239 6 + 41 102.6186353 2 96 0.1819498 7 + 42 115.8125820 2 97 1.1440665 7 + 43 394.4003178 2 98 3.1818913 7 + 44 -0.3831928 3 99 3.1818913 7 + 45 -0.0594051 3 100 3.8515050 7 + 46 0.4208388 3 101 10.0221508 7 + 47 0.9702617 3 102 10.0221508 7 + 48 0.9702617 3 103 12.0355083 7 + 49 2.2864849 3 104 46.3572115 7 + 50 3.5565754 3 105 197.8412239 7 + 51 3.5565754 3 106 0.9702617 8 + 52 8.7384547 3 107 3.5565754 8 + 53 11.2492211 3 108 11.2492211 8 + 54 11.2492211 3 109 102.6186353 8 + 55 32.4758053 3 +------------------------------------------------------------------------ + -21.4119811538014 -2.05869097465457 -1.32671515085991 + -1.32671515085990 -1.32671515085991 -0.134062662505649 + 0.165259604221047 0.165259604221062 0.474234410399108 + 1.03716190125775 1.03716190125776 3.15128288664073 + 3.15763397638220 3.15763397638220 3.15763397638221 + 3.65724900200170 3.65724900200170 9.94696763824641 + 9.94696763824643 9.94696763824648 11.8691322696414 + 11.8691322696414 15.6828743126107 46.2789042195501 + 46.2789042195502 62.2853188770183 197.822450519362 + 197.822450519363 214.904686837627 893.741351649377 + -8.462476775264913E-002 0.322585740912736 0.956810083122913 + 0.956810083122934 2.11192137754073 3.48143550230882 + 3.48143550230885 8.58751256573247 11.1178489433367 + 11.1178489433367 32.3968366450170 102.570351926280 + 102.570351926281 115.784841197200 394.392989405962 + -8.462476775266010E-002 0.322585740912723 0.956810083122914 + 0.956810083122933 2.11192137754073 3.48143550230882 + 3.48143550230883 8.58751256573240 11.1178489433367 + 11.1178489433367 32.3968366450168 102.570351926281 + 102.570351926281 115.784841197199 394.392989405962 + 0.165259604221046 1.03716190125776 3.15763397638221 + 3.15763397638221 3.65724900200168 9.94696763824639 + 9.94696763824642 11.8691322696415 46.2789042195501 + 197.822450519362 -8.462476775266425E-002 0.322585740912699 + 0.956810083122916 0.956810083122920 2.11192137754067 + 3.48143550230883 3.48143550230885 8.58751256573226 + 11.1178489433367 11.1178489433367 32.3968366450166 + 102.570351926280 102.570351926281 115.784841197199 + 394.392989405963 0.165259604221049 1.03716190125776 + 3.15763397638221 3.15763397638222 3.65724900200171 + 9.94696763824642 9.94696763824645 11.8691322696415 + 46.2789042195501 197.822450519362 0.165259604221046 + 1.03716190125776 3.15763397638221 3.15763397638222 + 3.65724900200169 9.94696763824638 9.94696763824642 + 11.8691322696415 46.2789042195501 197.822450519362 + 0.956810083122915 3.48143550230884 11.1178489433367 + 102.570351926280 + -21.2821014631937 -1.54279906311827 -0.118245821042159 + 0.181949815159621 0.181949815159628 0.533820925642236 + 1.14406651063825 1.14406651063827 3.18189133796753 + 3.18189133796754 3.18189133796755 3.28010784486096 + 3.85150495994936 3.85150495994938 10.0221507913692 + 10.0221507913693 10.0221507913693 12.0355082548785 + 12.0355082548786 15.7931316275394 46.3572115101740 + 46.3572115101742 62.3311805516954 197.841223904402 + 197.841223904403 214.918757267467 893.744966549291 + -0.383192809547843 -5.940505311221894E-002 0.420838849718306 + 0.970261668158529 0.970261668158540 2.28648487059568 + 3.55657544316580 3.55657544316580 8.73845468407704 + 11.2492211456682 11.2492211456682 32.4758052511447 + 102.618635341092 102.618635341092 115.812582030461 + 394.400317838962 -0.383192809547865 -5.940505311218813E-002 + 0.420838849718291 0.970261668158531 0.970261668158546 + 2.28648487059563 3.55657544316580 3.55657544316581 + 8.73845468407693 11.2492211456682 11.2492211456682 + 32.4758052511444 102.618635341092 102.618635341093 + 115.812582030460 394.400317838962 0.181949815159614 + 1.14406651063825 3.18189133796755 3.18189133796755 + 3.85150495994933 10.0221507913692 10.0221507913692 + 12.0355082548787 46.3572115101740 197.841223904402 + -0.383192809547978 -5.940505311220978E-002 0.420838849718302 + 0.970261668158528 0.970261668158535 2.28648487059563 + 3.55657544316582 3.55657544316584 8.73845468407681 + 11.2492211456682 11.2492211456682 32.4758052511442 + 102.618635341092 102.618635341092 115.812582030460 + 394.400317838963 0.181949815159617 1.14406651063826 + 3.18189133796755 3.18189133796756 3.85150495994935 + 10.0221507913692 10.0221507913693 12.0355082548786 + 46.3572115101740 197.841223904402 0.181949815159616 + 1.14406651063825 3.18189133796755 3.18189133796755 + 3.85150495994935 10.0221507913692 10.0221507913693 + 12.0355082548787 46.3572115101741 197.841223904402 + 0.970261668158533 3.55657544316582 11.2492211456682 + 102.618635341092 + @CHECKOUT-I, Total execution time (CPU/WALL): 20.40/ 406.11 seconds. +--executable xvtran finished with status 0 in 406.15 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 1895455 + PPPH 366345 + PPHH 18306 + PHPH 11355 + PHHH 1182 + HHHH 33 + + TOTAL 2292676 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2123071 + PPPH 163200 + PPHH 3525 + PHPH 2724 + PHHH 150 + HHHH 6 + + TOTAL 2292676 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 4006430 + PPPH1H 387840 + PPPH2H 154140 + PPHH 15494 + PHPH1P 2580 + PHPH2P 12018 + PHHH1P 285 + PHHH2P 552 + HHHH 18 + + TOTAL 4579357 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.371288623954 a.u. + E2(AA) = -0.037238999436 a.u. + E2(BB) = -0.001081665999 a.u. + E2(AB) = -0.128821134685 a.u. + E2(SINGLE) = -0.003193571978 a.u. + E2(TOT) = -0.167141800120 a.u. + Total MP2 energy = -74.541623996052 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 62 11]-0.01226 [ 5 3 87 10] 0.01146 [ 5 4 75 50]-0.01090 +[ 5 3 75 35]-0.01090 [ 4 3 50 35]-0.01090 [ 5 4 72 47]-0.01062 +[ 4 3 47 32]-0.01062 [ 5 3 72 32]-0.01062 [ 5 4 97 10] 0.00977 +[ 4 3 47 35]-0.00932 [ 5 4 75 47]-0.00932 [ 5 4 72 50]-0.00932 +[ 5 3 72 35]-0.00932 [ 4 3 50 32]-0.00932 [ 5 3 75 32]-0.00932 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6951 symmetry allowed elements): 0.0687912970. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 78 70] 0.00159 [ 2 1 52 44] 0.00159 [ 2 1 36 28] 0.00159 +[ 2 1 81 70]-0.00093 [ 2 1 55 44]-0.00093 [ 2 1 39 28]-0.00093 +[ 2 1 52 46] 0.00093 [ 2 1 36 30] 0.00093 [ 2 1 78 72] 0.00093 +[ 2 1 36 33] 0.00091 [ 2 1 52 49] 0.00091 [ 2 1 78 75] 0.00091 +[ 2 1 75 70] 0.00086 [ 2 1 33 28] 0.00086 [ 2 1 49 44] 0.00086 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0050708270. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 10 70]-0.02283 [ 4 2 11 44] 0.02135 [ 3 2 87 70]-0.01996 +[ 4 2 97 70]-0.01996 [ 3 2 62 44]-0.01996 [ 5 2 87 28]-0.01996 +[ 5 2 97 44]-0.01996 [ 4 2 62 28]-0.01996 [ 3 2 11 28]-0.01820 +[ 3 2 16 28]-0.01622 [ 4 2 17 44]-0.01608 [ 3 2 90 70] 0.01448 +[ 4 2 100 70] 0.01448 [ 5 2 100 44] 0.01448 [ 3 2 65 44] 0.01448 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 15494 symmetry allowed elements): 0.1192361602. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.88/ 191.11 seconds. +--executable xintprc finished with status 0 in 191.16 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.170388619297 a.u. + transposing abij + The total correlation energy is -0.183748104643 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.49043006E-02. + Largest element of DIIS residual : -0.49043006E-02. + transposing abij + The total correlation energy is -0.186268105815 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14226154E-02. + Largest element of DIIS residual : -0.84180681E-03. + transposing abij + The total correlation energy is -0.187076657616 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.36566024E-03. + Largest element of DIIS residual : -0.40040494E-03. + transposing abij + The total correlation energy is -0.187181526778 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.14200311E-03. + Largest element of DIIS residual : -0.84469638E-04. + transposing abij + The total correlation energy is -0.187194087230 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.41379047E-04. + Largest element of DIIS residual : 0.14383351E-04. + transposing abij + The total correlation energy is -0.187194871173 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.84383957E-05. + Largest element of DIIS residual : -0.68292247E-05. + transposing abij + The total correlation energy is -0.187195454980 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.19255912E-05. + Largest element of DIIS residual : -0.41455265E-06. + transposing abij + The total correlation energy is -0.187195629478 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.16043293E-06. + Largest element of DIIS residual : -0.89117155E-07. + transposing abij + The total correlation energy is -0.187195625801 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.76123066E-07. + Largest element of DIIS residual : 0.44922909E-07. + transposing abij + The total correlation energy is -0.187195627800 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.16099844E-07. + Largest element of DIIS residual : -0.12653130E-07. + transposing abij + The total correlation energy is -0.187195629992 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.54682070E-08. + Largest element of DIIS residual : 0.32926946E-08. + transposing abij + The total correlation energy is -0.187195631250 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.62669273E-09. + Largest element of DIIS residual : -0.48115306E-09. + transposing abij + The total correlation energy is -0.187195631533 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.94417841E-09. + Largest element of DIIS residual : -0.23054054E-09. + transposing abij + The total correlation energy is -0.187195631637 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.65752388E-09. + Largest element of DIIS residual : -0.32440286E-09. + transposing abij + The total correlation energy is -0.187195631734 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.11896201E-09. + Largest element of DIIS residual : 0.32539630E-10. + transposing abij + The total correlation energy is -0.187195631737 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.24946472E-10. + Largest element of DIIS residual : -0.98729544E-11. + Amplitude equations converged in 16iterations. + The total correlation energy is -0.187195631740 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ]-0.02012 [ 2 6 ] 0.01521 [ 2 12 ] 0.00881 +[ 3 35 ] 0.00279 [ 5 75 ] 0.00279 [ 4 50 ] 0.00279 +[ 1 12 ] 0.00176 [ 1 9 ]-0.00119 [ 1 23 ]-0.00104 +[ 5 78 ] 0.00094 [ 3 38 ] 0.00094 [ 4 53 ] 0.00094 +[ 3 32 ] 0.00077 [ 5 72 ] 0.00077 [ 4 47 ] 0.00077 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 95 symmetry allowed elements): 0.0273556503. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 62 11]-0.01273 [ 5 4 72 47]-0.01256 [ 4 3 47 32]-0.01256 +[ 5 3 72 32]-0.01256 [ 5 3 75 35]-0.01240 [ 5 4 75 50]-0.01240 +[ 4 3 50 35]-0.01240 [ 5 3 87 10] 0.01190 [ 4 3 47 35]-0.01094 +[ 5 3 72 35]-0.01094 [ 5 4 75 47]-0.01094 [ 5 3 75 32]-0.01094 +[ 5 4 72 50]-0.01094 [ 4 3 50 32]-0.01094 [ 5 4 97 10] 0.01014 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6951 symmetry allowed elements): 0.0756158556. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 6 ] 0.02265 [ 2 3 ]-0.01971 [ 2 12 ]-0.00551 +[ 1 12 ]-0.00114 [ 2 20 ]-0.00090 [ 1 6 ] 0.00079 +[ 1 20 ] 0.00074 [ 1 3 ]-0.00038 [ 1 23 ]-0.00015 +[ 2 23 ] 0.00013 [ 1 26 ] 0.00003 [ 2 26 ]-0.00001 +[ 1 27 ] 0.00000 [ 2 27 ]-0.00000 [ 1 24 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 50 symmetry allowed elements): 0.0305784418. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 78 70] 0.00148 [ 2 1 52 44] 0.00148 [ 2 1 36 28] 0.00148 +[ 2 1 81 70]-0.00088 [ 2 1 55 44]-0.00088 [ 2 1 39 28]-0.00088 +[ 2 1 52 49] 0.00088 [ 2 1 36 33] 0.00088 [ 2 1 78 75] 0.00088 +[ 2 1 52 46] 0.00088 [ 2 1 36 30] 0.00088 [ 2 1 78 72] 0.00088 +[ 2 1 81 75]-0.00081 [ 2 1 55 49]-0.00081 [ 2 1 39 33]-0.00081 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0048206045. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 10 70]-0.02989 [ 4 2 11 44] 0.02796 [ 3 2 87 70]-0.02614 +[ 4 2 97 70]-0.02614 [ 4 2 62 28]-0.02614 [ 3 2 62 44]-0.02614 +[ 5 2 87 28]-0.02614 [ 5 2 97 44]-0.02614 [ 3 2 11 28]-0.02382 +[ 3 2 16 28]-0.01894 [ 4 2 17 44]-0.01877 [ 3 2 10 28] 0.01853 +[ 4 2 100 70] 0.01691 [ 3 2 90 70] 0.01691 [ 3 2 65 44] 0.01691 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 15494 symmetry allowed elements): 0.1470112039. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.170388619297 -74.541677243251 DIIS + 1 -0.183748104643 -74.555036728597 DIIS + 2 -0.186268105815 -74.557556729769 DIIS + 3 -0.187076657616 -74.558365281570 DIIS + 4 -0.187181526778 -74.558470150732 DIIS + 5 -0.187194087230 -74.558482711184 DIIS + 6 -0.187194871173 -74.558483495127 DIIS + 7 -0.187195454980 -74.558484078934 DIIS + 8 -0.187195629478 -74.558484253432 DIIS + 9 -0.187195625801 -74.558484249755 DIIS + 10 -0.187195627800 -74.558484251754 DIIS + 11 -0.187195629992 -74.558484253946 DIIS + 12 -0.187195631250 -74.558484255204 DIIS + 13 -0.187195631533 -74.558484255486 DIIS + 14 -0.187195631637 -74.558484255590 DIIS + 15 -0.187195631734 -74.558484255688 DIIS + 16 -0.187195631740 -74.558484255694 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.37128862395377 a.u. + The correlation energy is -0.18719563174033 a.u. + The total energy is -74.55848425569411 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 609.87/ 150.15 seconds. +--executable xvcc finished with status 0 in 150.20 seconds (walltime). + The final electronic energy is -74.558484255694111 a.u. + This computation required 754.45 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 11:18:14 EDT 2024 + diff --git a/O+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt b/O+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..b3d0e2d --- /dev/null +++ b/O+/NR/AE/CFOUR-CFOUR/aCVQZ-EMSL_CCSDpT.txt @@ -0,0 +1,1336 @@ +Starting run at: Tue Mar 19 11:06:03 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra737 + Tue Mar 19 11:06:03 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 109 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.87 seconds. +--executable xjoda finished with status 0 in 0.92 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 16 9 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.9740000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 34.9000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 93.8810000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 6.959000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 10 8 + 63.4200000000000 6.044000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.4750000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 42.7300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 126.140000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.9270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.5440000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.4830000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.03 SECONDS. + @TWOEL-I, 58779 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 458861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 269470 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 971729 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1758839. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 2.62/ 2.65 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.66/ 2.70 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 2.74 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 109 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 27 + 2 16 + 3 16 + 4 10 + 5 16 + 6 10 + 7 10 + 8 4 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 654862 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 4 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.204969114207756 0.8763662935D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.244698346065960 0.8670446776D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.130908650389017 0.1872910424D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.345017492021952 0.8932605411D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.371045209028878 0.1790217402D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.371225659781700 0.1349145857D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.371287390584101 0.5477132614D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.371288242316524 0.8578565307D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.371288623779563 0.4008146649D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.371288623952566 0.1290053018D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.371288623953774 0.7001363902D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.371288623953802 0.4579004442D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.371288623953873 0.2326811105D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.371288623953774 0.7018163828D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4119811538 -582.6496285297 Ag Ag (1) + 2 2 -2.0586909747 -56.0198294134 Ag Ag (1) + 3 70 -1.3267151509 -36.1017546326 T1u B1u (5) + 4 28 -1.3267151509 -36.1017546326 T1u B2u (2) + 5 44 -1.3267151509 -36.1017546326 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1340626625 -3.6480305091 Ag Ag (1) + 7 71 -0.0846247678 -2.3027570005 T1u B1u (5) + 8 45 -0.0846247678 -2.3027570005 T1u B3u (3) + 9 29 -0.0846247678 -2.3027570005 T1u B2u (2) + 10 60 0.1652596042 4.4969424510 Hg B1g (4) + 11 96 0.1652596042 4.4969424510 Hg B2g (7) + 12 4 0.1652596042 4.4969424510 Hg Ag (1) + 13 86 0.1652596042 4.4969424510 Hg B3g (6) + 14 5 0.1652596042 4.4969424510 Hg Ag (1) + 15 72 0.3225857409 8.7780042753 T1u B1u (5) + 16 46 0.3225857409 8.7780042753 T1u B3u (3) + 17 30 0.3225857409 8.7780042753 T1u B2u (2) + 18 6 0.4742344104 12.9045743628 Ag Ag (1) + 19 31 0.9568100831 26.0361260128 u B2u (2) + 20 47 0.9568100831 26.0361260128 u B3u (3) + 21 106 0.9568100831 26.0361260128 u Au (8) + 22 73 0.9568100831 26.0361260128 u B1u (5) + 23 74 0.9568100831 26.0361260128 u B1u (5) + 24 48 0.9568100831 26.0361260128 u B3u (3) + 25 32 0.9568100831 26.0361260128 u B2u (2) + 26 7 1.0371619013 28.2226101430 Hg Ag (1) + 27 97 1.0371619013 28.2226101430 Hg B2g (7) + 28 61 1.0371619013 28.2226101430 Hg B1g (4) + 29 87 1.0371619013 28.2226101430 Hg B3g (6) + 30 8 1.0371619013 28.2226101430 Hg Ag (1) + 31 75 2.1119213775 57.4683023149 T1u B1u (5) + 32 33 2.1119213775 57.4683023149 T1u B2u (2) + 33 49 2.1119213775 57.4683023149 T1u B3u (3) + 34 9 3.1512828866 85.7507668302 Ag Ag (1) + 35 10 3.1576339764 85.9235887682 g Ag (1) + 36 11 3.1576339764 85.9235887682 g Ag (1) + 37 12 3.1576339764 85.9235887682 g Ag (1) + 38 98 3.1576339764 85.9235887682 g B2g (7) + 39 62 3.1576339764 85.9235887682 g B1g (4) + 40 88 3.1576339764 85.9235887682 g B3g (6) + 41 63 3.1576339764 85.9235887682 g B1g (4) + 42 89 3.1576339764 85.9235887682 g B3g (6) + 43 99 3.1576339764 85.9235887682 g B2g (7) + 44 50 3.4814355023 94.7346762357 u B3u (3) + 45 34 3.4814355023 94.7346762357 u B2u (2) + 46 76 3.4814355023 94.7346762357 u B1u (5) + 47 51 3.4814355023 94.7346762357 u B3u (3) + 48 107 3.4814355023 94.7346762357 u Au (8) + 49 35 3.4814355023 94.7346762357 u B2u (2) + 50 77 3.4814355023 94.7346762357 u B1u (5) + 51 64 3.6572490020 99.5188047827 Hg B1g (4) + 52 100 3.6572490020 99.5188047827 Hg B2g (7) + 53 13 3.6572490020 99.5188047827 Hg Ag (1) + 54 14 3.6572490020 99.5188047827 Hg Ag (1) + 55 90 3.6572490020 99.5188047827 Hg B3g (6) + 56 78 8.5875125657 233.6780968785 T1u B1u (5) + 57 52 8.5875125657 233.6780968785 T1u B3u (3) + 58 36 8.5875125657 233.6780968785 T1u B2u (2) + 59 101 9.9469676382 270.6707500717 g B2g (7) + 60 65 9.9469676382 270.6707500717 g B1g (4) + 61 15 9.9469676382 270.6707500717 g Ag (1) + 62 66 9.9469676382 270.6707500717 g B1g (4) + 63 91 9.9469676382 270.6707500717 g B3g (6) + 64 102 9.9469676382 270.6707500717 g B2g (7) + 65 16 9.9469676382 270.6707500717 g Ag (1) + 66 92 9.9469676382 270.6707500717 g B3g (6) + 67 17 9.9469676382 270.6707500717 g Ag (1) + 68 53 11.1178489433 302.5320501804 u B3u (3) + 69 79 11.1178489433 302.5320501804 u B1u (5) + 70 37 11.1178489433 302.5320501804 u B2u (2) + 71 80 11.1178489433 302.5320501804 u B1u (5) + 72 54 11.1178489433 302.5320501804 u B3u (3) + 73 108 11.1178489433 302.5320501804 u Au (8) + 74 38 11.1178489433 302.5320501804 u B2u (2) + 75 18 11.8691322696 322.9755088145 Hg Ag (1) + 76 19 11.8691322696 322.9755088145 Hg Ag (1) + 77 67 11.8691322696 322.9755088145 Hg B1g (4) + 78 103 11.8691322696 322.9755088145 Hg B2g (7) + 79 93 11.8691322696 322.9755088145 Hg B3g (6) + 80 20 15.6828743126 426.7527057345 Ag Ag (1) + 81 81 32.3968366450 881.5627428947 T1u B1u (5) + 82 55 32.3968366450 881.5627428947 T1u B3u (3) + 83 39 32.3968366450 881.5627428947 T1u B2u (2) + 84 94 46.2789042196 1259.3130060501 Hg B3g (6) + 85 21 46.2789042196 1259.3130060501 Hg Ag (1) + 86 68 46.2789042196 1259.3130060501 Hg B1g (4) + 87 104 46.2789042196 1259.3130060501 Hg B2g (7) + 88 22 46.2789042196 1259.3130060501 Hg Ag (1) + 89 23 62.2853188770 1694.8696921538 Ag Ag (1) + 90 40 102.5703519263 2791.0811717389 u B2u (2) + 91 109 102.5703519263 2791.0811717389 u Au (8) + 92 82 102.5703519263 2791.0811717389 u B1u (5) + 93 83 102.5703519263 2791.0811717389 u B1u (5) + 94 56 102.5703519263 2791.0811717390 u B3u (3) + 95 41 102.5703519263 2791.0811717390 u B2u (2) + 96 57 102.5703519263 2791.0811717390 u B3u (3) + 97 58 115.7848411972 3150.6657057251 T1u B3u (3) + 98 84 115.7848411972 3150.6657057251 T1u B1u (5) + 99 42 115.7848411972 3150.6657057251 T1u B2u (2) + 100 24 197.8224505194 5383.0225462099 Hg Ag (1) + 101 95 197.8224505194 5383.0225462099 Hg B3g (6) + 102 69 197.8224505194 5383.0225462099 Hg B1g (4) + 103 105 197.8224505194 5383.0225462099 Hg B2g (7) + 104 25 197.8224505194 5383.0225462099 Hg Ag (1) + 105 26 214.9046868376 5847.8538279956 Ag Ag (1) + 106 59 394.3929894060 10731.9788449978 T1u B3u (3) + 107 43 394.3929894060 10731.9788449978 T1u B2u (2) + 108 85 394.3929894060 10731.9788449978 T1u B1u (5) + 109 27 893.7413516494 24319.9385801654 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2821014632 -579.1154224727 Ag Ag (1) + 2 2 -1.5427990631 -41.9816968157 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 70 -0.3831928095 -10.4272064567 T1u B1u (5) + 4 44 -0.3831928095 -10.4272064567 T1u B3u (3) + 5 28 -0.3831928095 -10.4272064567 T1u B2u (2) + 6 3 -0.1182458210 -3.2176323718 Ag Ag (1) + 7 29 -0.0594050531 -1.6164936761 T1u B2u (2) + 8 71 -0.0594050531 -1.6164936761 T1u B1u (5) + 9 45 -0.0594050531 -1.6164936761 T1u B3u (3) + 10 60 0.1819498152 4.9511061799 Hg B1g (4) + 11 96 0.1819498152 4.9511061799 Hg B2g (7) + 12 86 0.1819498152 4.9511061799 Hg B3g (6) + 13 4 0.1819498152 4.9511061799 Hg Ag (1) + 14 5 0.1819498152 4.9511061799 Hg Ag (1) + 15 46 0.4208388497 11.4516072893 T1u B3u (3) + 16 72 0.4208388497 11.4516072893 T1u B1u (5) + 17 30 0.4208388497 11.4516072893 T1u B2u (2) + 18 6 0.5338209256 14.5260058746 Ag Ag (1) + 19 73 0.9702616682 26.4021622506 u B1u (5) + 20 31 0.9702616682 26.4021622506 u B2u (2) + 21 47 0.9702616682 26.4021622506 u B3u (3) + 22 106 0.9702616682 26.4021622506 u Au (8) + 23 74 0.9702616682 26.4021622506 u B1u (5) + 24 32 0.9702616682 26.4021622506 u B2u (2) + 25 48 0.9702616682 26.4021622506 u B3u (3) + 26 97 1.1440665106 31.1316324561 Hg B2g (7) + 27 61 1.1440665106 31.1316324561 Hg B1g (4) + 28 7 1.1440665106 31.1316324561 Hg Ag (1) + 29 87 1.1440665106 31.1316324561 Hg B3g (6) + 30 8 1.1440665106 31.1316324561 Hg Ag (1) + 31 49 2.2864848706 62.2184164521 T1u B3u (3) + 32 75 2.2864848706 62.2184164521 T1u B1u (5) + 33 33 2.2864848706 62.2184164521 T1u B2u (2) + 34 9 3.1818913380 86.5836651346 g Ag (1) + 35 10 3.1818913380 86.5836651346 g Ag (1) + 36 62 3.1818913380 86.5836651346 g B1g (4) + 37 98 3.1818913380 86.5836651346 g B2g (7) + 38 88 3.1818913380 86.5836651346 g B3g (6) + 39 11 3.1818913380 86.5836651346 g Ag (1) + 40 63 3.1818913380 86.5836651346 g B1g (4) + 41 99 3.1818913380 86.5836651346 g B2g (7) + 42 89 3.1818913380 86.5836651346 g B3g (6) + 43 12 3.2801078449 89.2562721599 Ag Ag (1) + 44 34 3.5565754432 96.7793379750 u B2u (2) + 45 50 3.5565754432 96.7793379750 u B3u (3) + 46 35 3.5565754432 96.7793379750 u B2u (2) + 47 51 3.5565754432 96.7793379750 u B3u (3) + 48 107 3.5565754432 96.7793379750 u Au (8) + 49 76 3.5565754432 96.7793379750 u B1u (5) + 50 77 3.5565754432 96.7793379750 u B1u (5) + 51 64 3.8515049599 104.8047781322 Hg B1g (4) + 52 100 3.8515049599 104.8047781322 Hg B2g (7) + 53 90 3.8515049599 104.8047781322 Hg B3g (6) + 54 13 3.8515049599 104.8047781322 Hg Ag (1) + 55 14 3.8515049599 104.8047781322 Hg Ag (1) + 56 78 8.7384546841 237.7854407319 T1u B1u (5) + 57 52 8.7384546841 237.7854407319 T1u B3u (3) + 58 36 8.7384546841 237.7854407319 T1u B2u (2) + 59 65 10.0221507914 272.7165876766 g B1g (4) + 60 101 10.0221507914 272.7165876766 g B2g (7) + 61 66 10.0221507914 272.7165876766 g B1g (4) + 62 15 10.0221507914 272.7165876766 g Ag (1) + 63 91 10.0221507914 272.7165876766 g B3g (6) + 64 102 10.0221507914 272.7165876766 g B2g (7) + 65 16 10.0221507914 272.7165876766 g Ag (1) + 66 92 10.0221507914 272.7165876766 g B3g (6) + 67 17 10.0221507914 272.7165876766 g Ag (1) + 68 53 11.2492211457 306.1068695462 u B3u (3) + 69 79 11.2492211457 306.1068695462 u B2u (5) + 70 37 11.2492211457 306.1068695462 u B1u (2) + 71 80 11.2492211457 306.1068695462 u B1u (5) + 72 108 11.2492211457 306.1068695462 u Au (8) + 73 54 11.2492211457 306.1068695462 u B3u (3) + 74 38 11.2492211457 306.1068695462 u B2u (2) + 75 18 12.0355082549 327.5028295374 Hg Ag (1) + 76 19 12.0355082549 327.5028295374 Hg Ag (1) + 77 93 12.0355082549 327.5028295374 Hg B3g (6) + 78 103 12.0355082549 327.5028295374 Hg B2g (7) + 79 67 12.0355082549 327.5028295374 Hg B1g (4) + 80 20 15.7931316275 429.7529598036 Ag Ag (1) + 81 81 32.4758052511 883.7115879126 T1u B1u (5) + 82 55 32.4758052511 883.7115879126 T1u B3u (3) + 83 39 32.4758052511 883.7115879126 T1u B2u (2) + 84 94 46.3572115102 1261.4438557582 Hg B3g (6) + 85 21 46.3572115102 1261.4438557582 Hg Ag (1) + 86 68 46.3572115102 1261.4438557582 Hg B1g (4) + 87 104 46.3572115102 1261.4438557582 Hg B2g (7) + 88 22 46.3572115102 1261.4438557582 Hg Ag (1) + 89 23 62.3311805517 1696.1176517668 Ag Ag (1) + 90 109 102.6186353411 2792.3950302512 u Au (8) + 91 40 102.6186353411 2792.3950302512 u B2u (2) + 92 82 102.6186353411 2792.3950302512 u B1u (5) + 93 56 102.6186353411 2792.3950302513 u B3u (3) + 94 83 102.6186353411 2792.3950302513 u B1u (5) + 95 41 102.6186353411 2792.3950302513 u B2u (2) + 96 57 102.6186353411 2792.3950302513 u B3u (3) + 97 58 115.8125820305 3151.4205721748 T1u B3u (3) + 98 84 115.8125820305 3151.4205721748 T1u B1u (5) + 99 42 115.8125820305 3151.4205721748 T1u B2u (2) + 100 24 197.8412239044 5383.5333959879 Hg Ag (1) + 101 95 197.8412239044 5383.5333959879 Hg B3g (6) + 102 105 197.8412239044 5383.5333959879 Hg B2g (7) + 103 69 197.8412239044 5383.5333959879 Hg B1g (4) + 104 25 197.8412239044 5383.5333959879 Hg Ag (1) + 105 26 214.9187572675 5848.2367038566 Ag Ag (1) + 106 59 394.4003178390 10732.1782617979 T1u B3u (3) + 107 43 394.4003178390 10732.1782617979 T1u B2u (2) + 108 85 394.4003178390 10732.1782617979 T1u B1u (5) + 109 27 893.7449665493 24320.0369465929 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 7.73/ 21.22 seconds. +--executable xvscf finished with status 0 in 21.26 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 58779 AO integrals were read. + 104254 MO integrals (Spin case AAAA) were written to HF2AA. + 104254 MO integrals (Spin case BBBB) were written to HF2BB. + 207547 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 269470 AO integrals were read. + 357987 MO integrals (Spin case AAAA) were written to HF2AA. + 357987 MO integrals (Spin case BBBB) were written to HF2BB. + 715974 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 458861 AO integrals were read. + 634683 MO integrals (Spin case AAAA) were written to HF2AA. + 634683 MO integrals (Spin case BBBB) were written to HF2BB. + 1264332 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 971729 AO integrals were read. + 1195752 MO integrals (Spin case AAAA) were written to HF2AA. + 1195752 MO integrals (Spin case BBBB) were written to HF2BB. + 2391504 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.4119812 1 56 32.3968366 3 + 2 -2.0586910 1 57 102.5703519 3 + 3 -1.3267152 2 58 102.5703519 3 + 4 -1.3267152 3 59 115.7848412 3 + 5 -1.3267152 5 60 394.3929894 3 + 6 -0.1340627 1 61 0.1652596 4 + 7 0.1652596 1 62 1.0371619 4 + 8 0.1652596 1 63 3.1576340 4 + 9 0.4742344 1 64 3.1576340 4 + 10 1.0371619 1 65 3.6572490 4 + 11 1.0371619 1 66 9.9469676 4 + 12 3.1512829 1 67 9.9469676 4 + 13 3.1576340 1 68 11.8691323 4 + 14 3.1576340 1 69 46.2789042 4 + 15 3.1576340 1 70 197.8224505 4 + 16 3.6572490 1 71 -0.0846248 5 + 17 3.6572490 1 72 0.3225857 5 + 18 9.9469676 1 73 0.9568101 5 + 19 9.9469676 1 74 0.9568101 5 + 20 9.9469676 1 75 2.1119214 5 + 21 11.8691323 1 76 3.4814355 5 + 22 11.8691323 1 77 3.4814355 5 + 23 15.6828743 1 78 8.5875126 5 + 24 46.2789042 1 79 11.1178489 5 + 25 46.2789042 1 80 11.1178489 5 + 26 62.2853189 1 81 32.3968366 5 + 27 197.8224505 1 82 102.5703519 5 + 28 197.8224505 1 83 102.5703519 5 + 29 214.9046868 1 84 115.7848412 5 + 30 893.7413516 1 85 394.3929894 5 + 31 -0.0846248 2 86 0.1652596 6 + 32 0.3225857 2 87 1.0371619 6 + 33 0.9568101 2 88 3.1576340 6 + 34 0.9568101 2 89 3.1576340 6 + 35 2.1119214 2 90 3.6572490 6 + 36 3.4814355 2 91 9.9469676 6 + 37 3.4814355 2 92 9.9469676 6 + 38 8.5875126 2 93 11.8691323 6 + 39 11.1178489 2 94 46.2789042 6 + 40 11.1178489 2 95 197.8224505 6 + 41 32.3968366 2 96 0.1652596 7 + 42 102.5703519 2 97 1.0371619 7 + 43 102.5703519 2 98 3.1576340 7 + 44 115.7848412 2 99 3.1576340 7 + 45 394.3929894 2 100 3.6572490 7 + 46 -0.0846248 3 101 9.9469676 7 + 47 0.3225857 3 102 9.9469676 7 + 48 0.9568101 3 103 11.8691323 7 + 49 0.9568101 3 104 46.2789042 7 + 50 2.1119214 3 105 197.8224505 7 + 51 3.4814355 3 106 0.9568101 8 + 52 3.4814355 3 107 3.4814355 8 + 53 8.5875126 3 108 11.1178489 8 + 54 11.1178489 3 109 102.5703519 8 + 55 11.1178489 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.2821015 1 56 102.6186353 3 + 2 -1.5427991 1 57 102.6186353 3 + 3 -0.1182458 1 58 115.8125820 3 + 4 0.1819498 1 59 394.4003178 3 + 5 0.1819498 1 60 0.1819498 4 + 6 0.5338209 1 61 1.1440665 4 + 7 1.1440665 1 62 3.1818913 4 + 8 1.1440665 1 63 3.1818913 4 + 9 3.1818913 1 64 3.8515050 4 + 10 3.1818913 1 65 10.0221508 4 + 11 3.1818913 1 66 10.0221508 4 + 12 3.2801078 1 67 12.0355083 4 + 13 3.8515050 1 68 46.3572115 4 + 14 3.8515050 1 69 197.8412239 4 + 15 10.0221508 1 70 -0.3831928 5 + 16 10.0221508 1 71 -0.0594051 5 + 17 10.0221508 1 72 0.4208388 5 + 18 12.0355083 1 73 0.9702617 5 + 19 12.0355083 1 74 0.9702617 5 + 20 15.7931316 1 75 2.2864849 5 + 21 46.3572115 1 76 3.5565754 5 + 22 46.3572115 1 77 3.5565754 5 + 23 62.3311806 1 78 8.7384547 5 + 24 197.8412239 1 79 11.2492211 5 + 25 197.8412239 1 80 11.2492211 5 + 26 214.9187573 1 81 32.4758053 5 + 27 893.7449665 1 82 102.6186353 5 + 28 -0.3831928 2 83 102.6186353 5 + 29 -0.0594051 2 84 115.8125820 5 + 30 0.4208388 2 85 394.4003178 5 + 31 0.9702617 2 86 0.1819498 6 + 32 0.9702617 2 87 1.1440665 6 + 33 2.2864849 2 88 3.1818913 6 + 34 3.5565754 2 89 3.1818913 6 + 35 3.5565754 2 90 3.8515050 6 + 36 8.7384547 2 91 10.0221508 6 + 37 11.2492211 2 92 10.0221508 6 + 38 11.2492211 2 93 12.0355083 6 + 39 32.4758053 2 94 46.3572115 6 + 40 102.6186353 2 95 197.8412239 6 + 41 102.6186353 2 96 0.1819498 7 + 42 115.8125820 2 97 1.1440665 7 + 43 394.4003178 2 98 3.1818913 7 + 44 -0.3831928 3 99 3.1818913 7 + 45 -0.0594051 3 100 3.8515050 7 + 46 0.4208388 3 101 10.0221508 7 + 47 0.9702617 3 102 10.0221508 7 + 48 0.9702617 3 103 12.0355083 7 + 49 2.2864849 3 104 46.3572115 7 + 50 3.5565754 3 105 197.8412239 7 + 51 3.5565754 3 106 0.9702617 8 + 52 8.7384547 3 107 3.5565754 8 + 53 11.2492211 3 108 11.2492211 8 + 54 11.2492211 3 109 102.6186353 8 + 55 32.4758053 3 +------------------------------------------------------------------------ + -21.4119811538014 -2.05869097465457 -1.32671515085991 + -1.32671515085990 -1.32671515085991 -0.134062662505649 + 0.165259604221047 0.165259604221062 0.474234410399108 + 1.03716190125775 1.03716190125776 3.15128288664073 + 3.15763397638220 3.15763397638220 3.15763397638221 + 3.65724900200170 3.65724900200170 9.94696763824641 + 9.94696763824643 9.94696763824648 11.8691322696414 + 11.8691322696414 15.6828743126107 46.2789042195501 + 46.2789042195502 62.2853188770183 197.822450519362 + 197.822450519363 214.904686837627 893.741351649377 + -8.462476775264913E-002 0.322585740912736 0.956810083122913 + 0.956810083122934 2.11192137754073 3.48143550230882 + 3.48143550230885 8.58751256573247 11.1178489433367 + 11.1178489433367 32.3968366450170 102.570351926280 + 102.570351926281 115.784841197200 394.392989405962 + -8.462476775266010E-002 0.322585740912723 0.956810083122914 + 0.956810083122933 2.11192137754073 3.48143550230882 + 3.48143550230883 8.58751256573240 11.1178489433367 + 11.1178489433367 32.3968366450168 102.570351926281 + 102.570351926281 115.784841197199 394.392989405962 + 0.165259604221046 1.03716190125776 3.15763397638221 + 3.15763397638221 3.65724900200168 9.94696763824639 + 9.94696763824642 11.8691322696415 46.2789042195501 + 197.822450519362 -8.462476775266425E-002 0.322585740912699 + 0.956810083122916 0.956810083122920 2.11192137754067 + 3.48143550230883 3.48143550230885 8.58751256573226 + 11.1178489433367 11.1178489433367 32.3968366450166 + 102.570351926280 102.570351926281 115.784841197199 + 394.392989405963 0.165259604221049 1.03716190125776 + 3.15763397638221 3.15763397638222 3.65724900200171 + 9.94696763824642 9.94696763824645 11.8691322696415 + 46.2789042195501 197.822450519362 0.165259604221046 + 1.03716190125776 3.15763397638221 3.15763397638222 + 3.65724900200169 9.94696763824638 9.94696763824642 + 11.8691322696415 46.2789042195501 197.822450519362 + 0.956810083122915 3.48143550230884 11.1178489433367 + 102.570351926280 + -21.2821014631937 -1.54279906311827 -0.118245821042159 + 0.181949815159621 0.181949815159628 0.533820925642236 + 1.14406651063825 1.14406651063827 3.18189133796753 + 3.18189133796754 3.18189133796755 3.28010784486096 + 3.85150495994936 3.85150495994938 10.0221507913692 + 10.0221507913693 10.0221507913693 12.0355082548785 + 12.0355082548786 15.7931316275394 46.3572115101740 + 46.3572115101742 62.3311805516954 197.841223904402 + 197.841223904403 214.918757267467 893.744966549291 + -0.383192809547843 -5.940505311221894E-002 0.420838849718306 + 0.970261668158529 0.970261668158540 2.28648487059568 + 3.55657544316580 3.55657544316580 8.73845468407704 + 11.2492211456682 11.2492211456682 32.4758052511447 + 102.618635341092 102.618635341092 115.812582030461 + 394.400317838962 -0.383192809547865 -5.940505311218813E-002 + 0.420838849718291 0.970261668158531 0.970261668158546 + 2.28648487059563 3.55657544316580 3.55657544316581 + 8.73845468407693 11.2492211456682 11.2492211456682 + 32.4758052511444 102.618635341092 102.618635341093 + 115.812582030460 394.400317838962 0.181949815159614 + 1.14406651063825 3.18189133796755 3.18189133796755 + 3.85150495994933 10.0221507913692 10.0221507913692 + 12.0355082548787 46.3572115101740 197.841223904402 + -0.383192809547978 -5.940505311220978E-002 0.420838849718302 + 0.970261668158528 0.970261668158535 2.28648487059563 + 3.55657544316582 3.55657544316584 8.73845468407681 + 11.2492211456682 11.2492211456682 32.4758052511442 + 102.618635341092 102.618635341092 115.812582030460 + 394.400317838963 0.181949815159617 1.14406651063826 + 3.18189133796755 3.18189133796756 3.85150495994935 + 10.0221507913692 10.0221507913693 12.0355082548786 + 46.3572115101740 197.841223904402 0.181949815159616 + 1.14406651063825 3.18189133796755 3.18189133796755 + 3.85150495994935 10.0221507913692 10.0221507913693 + 12.0355082548787 46.3572115101741 197.841223904402 + 0.970261668158533 3.55657544316582 11.2492211456682 + 102.618635341092 + @CHECKOUT-I, Total execution time (CPU/WALL): 25.92/ 334.35 seconds. +--executable xvtran finished with status 0 in 334.38 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 1895455 + PPPH 366345 + PPHH 18306 + PHPH 11355 + PHHH 1182 + HHHH 33 + + TOTAL 2292676 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2123071 + PPPH 163200 + PPHH 3525 + PHPH 2724 + PHHH 150 + HHHH 6 + + TOTAL 2292676 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 4006430 + PPPH1H 387840 + PPPH2H 154140 + PPHH 15494 + PHPH1P 2580 + PHPH2P 12018 + PHHH1P 285 + PHHH2P 552 + HHHH 18 + + TOTAL 4579357 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.371288623954 a.u. + E2(AA) = -0.037238999436 a.u. + E2(BB) = -0.001081665999 a.u. + E2(AB) = -0.128821134685 a.u. + E2(SINGLE) = -0.003193571978 a.u. + E2(TOT) = -0.167141800120 a.u. + Total MP2 energy = -74.541623996052 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 62 11]-0.01226 [ 5 3 87 10] 0.01146 [ 5 4 75 50]-0.01090 +[ 5 3 75 35]-0.01090 [ 4 3 50 35]-0.01090 [ 5 4 72 47]-0.01062 +[ 4 3 47 32]-0.01062 [ 5 3 72 32]-0.01062 [ 5 4 97 10] 0.00977 +[ 4 3 47 35]-0.00932 [ 5 4 75 47]-0.00932 [ 5 4 72 50]-0.00932 +[ 5 3 72 35]-0.00932 [ 4 3 50 32]-0.00932 [ 5 3 75 32]-0.00932 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6951 symmetry allowed elements): 0.0687912970. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 78 70] 0.00159 [ 2 1 52 44] 0.00159 [ 2 1 36 28] 0.00159 +[ 2 1 81 70]-0.00093 [ 2 1 55 44]-0.00093 [ 2 1 39 28]-0.00093 +[ 2 1 52 46] 0.00093 [ 2 1 36 30] 0.00093 [ 2 1 78 72] 0.00093 +[ 2 1 36 33] 0.00091 [ 2 1 52 49] 0.00091 [ 2 1 78 75] 0.00091 +[ 2 1 75 70] 0.00086 [ 2 1 33 28] 0.00086 [ 2 1 49 44] 0.00086 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0050708270. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 10 70]-0.02283 [ 4 2 11 44] 0.02135 [ 3 2 87 70]-0.01996 +[ 4 2 97 70]-0.01996 [ 3 2 62 44]-0.01996 [ 5 2 87 28]-0.01996 +[ 5 2 97 44]-0.01996 [ 4 2 62 28]-0.01996 [ 3 2 11 28]-0.01820 +[ 3 2 16 28]-0.01622 [ 4 2 17 44]-0.01608 [ 3 2 90 70] 0.01448 +[ 4 2 100 70] 0.01448 [ 5 2 100 44] 0.01448 [ 3 2 65 44] 0.01448 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 15494 symmetry allowed elements): 0.1192361602. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 3.15/ 66.78 seconds. +--executable xintprc finished with status 0 in 66.84 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.170388619297 a.u. + The total correlation energy is -0.181990955335 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.43474557E-02. + Largest element of DIIS residual : -0.43474557E-02. + The total correlation energy is -0.184035159798 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11835583E-02. + Largest element of DIIS residual : -0.75999571E-03. + The total correlation energy is -0.184633617145 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.30920916E-03. + Largest element of DIIS residual : -0.35798979E-03. + The total correlation energy is -0.184703951459 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12631863E-03. + Largest element of DIIS residual : -0.66435488E-04. + The total correlation energy is -0.184707502405 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.33533009E-04. + Largest element of DIIS residual : 0.10704117E-04. + The total correlation energy is -0.184707103009 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.60135936E-05. + Largest element of DIIS residual : -0.49371626E-05. + The total correlation energy is -0.184707300620 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.11277330E-05. + Largest element of DIIS residual : 0.35906389E-06. + The total correlation energy is -0.184707327448 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.12575801E-06. + Largest element of DIIS residual : -0.61719790E-07. + The total correlation energy is -0.184707311929 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.25896817E-07. + Largest element of DIIS residual : -0.20469081E-07. + The total correlation energy is -0.184707306868 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.96720807E-08. + Largest element of DIIS residual : -0.82073871E-08. + The total correlation energy is -0.184707305825 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.34617258E-08. + Largest element of DIIS residual : -0.18160408E-08. + The total correlation energy is -0.184707305559 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.98243287E-09. + Largest element of DIIS residual : 0.45526781E-09. + The total correlation energy is -0.184707305558 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.25410366E-09. + Largest element of DIIS residual : 0.14778328E-09. + The total correlation energy is -0.184707305555 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.74264530E-10. + Largest element of DIIS residual : 0.33760592E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.184707305551 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ]-0.02003 [ 2 6 ] 0.01509 [ 2 12 ] 0.00885 +[ 3 35 ] 0.00295 [ 5 75 ] 0.00295 [ 4 50 ] 0.00295 +[ 1 12 ] 0.00176 [ 1 9 ]-0.00119 [ 1 23 ]-0.00104 +[ 5 78 ] 0.00098 [ 3 38 ] 0.00098 [ 4 53 ] 0.00098 +[ 3 32 ] 0.00087 [ 5 72 ] 0.00087 [ 4 47 ] 0.00087 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 95 symmetry allowed elements): 0.0272926136. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 62 11]-0.01232 [ 5 3 75 35]-0.01220 [ 5 4 75 50]-0.01220 +[ 4 3 50 35]-0.01220 [ 5 4 72 47]-0.01205 [ 4 3 47 32]-0.01205 +[ 5 3 72 32]-0.01205 [ 5 3 87 10] 0.01152 [ 4 3 47 35]-0.01071 +[ 5 3 72 35]-0.01071 [ 5 4 75 47]-0.01071 [ 5 3 75 32]-0.01071 +[ 5 4 72 50]-0.01071 [ 4 3 50 32]-0.01071 [ 5 4 97 10] 0.00982 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6951 symmetry allowed elements): 0.0738659560. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 6 ] 0.02247 [ 2 3 ]-0.01958 [ 2 12 ]-0.00540 +[ 1 12 ]-0.00114 [ 2 20 ]-0.00091 [ 1 6 ] 0.00079 +[ 1 20 ] 0.00074 [ 1 3 ]-0.00038 [ 1 23 ]-0.00015 +[ 2 23 ] 0.00013 [ 1 26 ] 0.00003 [ 2 26 ]-0.00001 +[ 1 27 ] 0.00000 [ 2 27 ]-0.00000 [ 1 24 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 50 symmetry allowed elements): 0.0303428974. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 78 70] 0.00148 [ 2 1 52 44] 0.00148 [ 2 1 36 28] 0.00148 +[ 2 1 81 70]-0.00088 [ 2 1 55 44]-0.00088 [ 2 1 39 28]-0.00088 +[ 2 1 52 49] 0.00088 [ 2 1 36 33] 0.00088 [ 2 1 78 75] 0.00088 +[ 2 1 52 46] 0.00087 [ 2 1 36 30] 0.00087 [ 2 1 78 72] 0.00087 +[ 2 1 81 75]-0.00081 [ 2 1 55 49]-0.00081 [ 2 1 39 33]-0.00081 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 801 symmetry allowed elements): 0.0048012357. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 2 10 70]-0.02893 [ 4 2 11 44] 0.02706 [ 3 2 87 70]-0.02530 +[ 4 2 97 70]-0.02530 [ 3 2 62 44]-0.02530 [ 4 2 62 28]-0.02530 +[ 5 2 87 28]-0.02530 [ 5 2 97 44]-0.02530 [ 3 2 11 28]-0.02306 +[ 3 2 16 28]-0.01867 [ 4 2 17 44]-0.01850 [ 3 2 10 28] 0.01793 +[ 4 2 100 70] 0.01667 [ 3 2 90 70] 0.01667 [ 3 2 65 44] 0.01667 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 15494 symmetry allowed elements): 0.1432259294. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.170388619297 -74.541677243251 DIIS + 1 -0.181990955335 -74.553279579288 DIIS + 2 -0.184035159798 -74.555323783752 DIIS + 3 -0.184633617145 -74.555922241098 DIIS + 4 -0.184703951459 -74.555992575413 DIIS + 5 -0.184707502405 -74.555996126358 DIIS + 6 -0.184707103009 -74.555995726963 DIIS + 7 -0.184707300620 -74.555995924573 DIIS + 8 -0.184707327448 -74.555995951401 DIIS + 9 -0.184707311929 -74.555995935883 DIIS + 10 -0.184707306868 -74.555995930822 DIIS + 11 -0.184707305825 -74.555995929779 DIIS + 12 -0.184707305559 -74.555995929513 DIIS + 13 -0.184707305558 -74.555995929512 DIIS + 14 -0.184707305551 -74.555995929505 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000014943130516 + @TRPS2-I, E4ST B 0.000006800028768 + E(CCSD) = -74.555995929505 + E(CCSD(T)) = -74.558284829494 + @CHECKOUT-I, Total execution time (CPU/WALL): 10.83/ 2.33 seconds. +--executable xvcc finished with status 0 in 2.38 seconds (walltime). + The final electronic energy is -74.558284829494212 a.u. + This computation required 428.67 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 11:13:11 EDT 2024 + diff --git a/O+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt b/O+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..8d13da2 --- /dev/null +++ b/O+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDT.txt @@ -0,0 +1,1127 @@ +Starting run at: Tue Mar 19 10:59:34 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra737 + Tue Mar 19 10:59:34 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 1.23 seconds. +--executable xjoda finished with status 0 in 1.35 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.84500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 21.0320000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 15.1590000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.4370000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.8580000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 7264 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48325 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30317 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.23/ 0.58 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 2.61 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 2.68 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.006 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.410901733447687 0.5407590638D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.404683930525138 0.5310589465D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.146258377959924 0.1900621017D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.343666455524996 0.8683145268D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.366203433215759 0.1543418132D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.366365641206016 0.1609662732D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.366433386677230 0.5349318454D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.366434819781020 0.1405410050D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.366435028719522 0.3867445145D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.366435028731729 0.4615808657D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.366435028731885 0.9093729658D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.366435028731715 0.1789133444D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.366435028731971 0.7364340249D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.366435028731914 0.1504107949D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4126759016 -582.6685335794 Ag Ag (1) + 2 2 -2.0592081388 -56.0339021662 Ag Ag (1) + 3 16 -1.3261434519 -36.0861979124 T1u B2u (2) + 4 26 -1.3261434519 -36.0861979124 T1u B3u (3) + 5 40 -1.3261434519 -36.0861979124 T1u B1u (5) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1279857866 -3.4826703090 Ag Ag (1) + 7 27 -0.0775060926 -2.1090480011 T1u B3u (3) + 8 17 -0.0775060926 -2.1090480011 T1u B2u (2) + 9 41 -0.0775060926 -2.1090480011 T1u B1u (5) + 10 4 0.2831187613 7.7040531605 Hg Ag (1) + 11 54 0.2831187613 7.7040531605 Hg B2g (7) + 12 50 0.2831187613 7.7040531605 Hg B3g (6) + 13 36 0.2831187613 7.7040531605 Hg B1g (4) + 14 5 0.2831187613 7.7040531605 Hg Ag (1) + 15 28 0.4668298957 12.7030872757 T1u B3u (3) + 16 18 0.4668298957 12.7030872757 T1u B2u (2) + 17 42 0.4668298957 12.7030872757 T1u B1u (5) + 18 6 0.6462194317 17.5845247159 Ag Ag (1) + 19 7 1.5580458354 42.3965825829 Hg Ag (1) + 20 8 1.5580458354 42.3965825829 Hg Ag (1) + 21 37 1.5580458354 42.3965825829 Hg B1g (4) + 22 55 1.5580458354 42.3965825829 Hg B2g (7) + 23 51 1.5580458354 42.3965825829 Hg B3g (6) + 24 43 1.5811954389 43.0265153172 u B1u (5) + 25 19 1.5811954389 43.0265153172 u B2u (2) + 26 44 1.5811954389 43.0265153172 u B1u (5) + 27 58 1.5811954389 43.0265153172 u Au (8) + 28 29 1.5811954389 43.0265153172 u B3u (3) + 29 20 1.5811954389 43.0265153172 u B2u (2) + 30 30 1.5811954389 43.0265153172 u B3u (3) + 31 45 3.3441612943 90.9992551313 T1u B1u (5) + 32 31 3.3441612943 90.9992551313 T1u B3u (3) + 33 21 3.3441612943 90.9992551313 T1u B2u (2) + 34 9 4.4994675895 122.4367376729 Ag Ag (1) + 35 22 5.7912422535 157.5877133231 u B2u (2) + 36 32 5.7912422535 157.5877133231 u B3u (3) + 37 23 5.7912422535 157.5877133231 u B2u (2) + 38 33 5.7912422535 157.5877133231 u B3u (3) + 39 59 5.7912422535 157.5877133231 u Au (8) + 40 46 5.7912422535 157.5877133231 u B1u (5) + 41 47 5.7912422535 157.5877133231 u B1u (5) + 42 10 6.2250137501 169.3912358230 Hg Ag (1) + 43 11 6.2250137501 169.3912358230 Hg Ag (1) + 44 56 6.2250137501 169.3912358230 Hg B2g (7) + 45 38 6.2250137501 169.3912358230 Hg B1g (4) + 46 52 6.2250137501 169.3912358230 Hg B3g (6) + 47 34 25.2099204628 685.9968111958 T1u B3u (3) + 48 48 25.2099204628 685.9968111958 T1u B1u (5) + 49 24 25.2099204628 685.9968111958 T1u B2u (2) + 50 12 27.2793540285 742.3089613728 Ag Ag (1) + 51 13 43.0978375819 1172.7517821512 Hg Ag (1) + 52 57 43.0978375819 1172.7517821512 Hg B2g (7) + 53 53 43.0978375819 1172.7517821512 Hg B3g (6) + 54 39 43.0978375819 1172.7517821512 Hg B1g (4) + 55 14 43.0978375819 1172.7517821512 Hg Ag (1) + 56 25 137.4440314290 3740.0422352550 T1u B2u (2) + 57 35 137.4440314290 3740.0422352550 T1u B3u (3) + 58 49 137.4440314290 3740.0422352550 T1u B1u (5) + 59 15 147.5819395742 4015.9087406681 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2827578249 -579.1332829833 Ag Ag (1) + 2 2 -1.5436168361 -42.0039495496 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 26 -0.3834232301 -10.4334765192 T1u B3u (3) + 4 16 -0.3834232301 -10.4334765192 T1u B2u (2) + 5 40 -0.3834232301 -10.4334765192 T1u B1u (5) + 6 3 -0.1102145187 -2.9990895253 Ag Ag (1) + 7 27 -0.0475523844 -1.2939661647 T1u B3u (3) + 8 41 -0.0475523844 -1.2939661647 T1u B1u (5) + 9 17 -0.0475523844 -1.2939661647 T1u B2u (2) + 10 4 0.3157349830 8.5915856761 Hg Ag (1) + 11 54 0.3157349830 8.5915856761 Hg B2g (7) + 12 5 0.3157349830 8.5915856761 Hg Ag (1) + 13 36 0.3157349830 8.5915856761 Hg B1g (4) + 14 50 0.3157349830 8.5915856761 Hg B3g (6) + 15 28 0.5965573949 16.2331519921 T1u B3u (3) + 16 18 0.5965573949 16.2331519921 T1u B2u (2) + 17 42 0.5965573949 16.2331519921 T1u B1u (5) + 18 6 0.7231494362 19.6778965637 Ag Ag (1) + 19 19 1.6148799676 43.9431179441 u B2u (2) + 20 58 1.6148799676 43.9431179441 u Au (8) + 21 29 1.6148799676 43.9431179441 u B3u (3) + 22 43 1.6148799676 43.9431179441 u B1u (5) + 23 44 1.6148799676 43.9431179441 u B1u (5) + 24 30 1.6148799676 43.9431179441 u B3u (3) + 25 20 1.6148799676 43.9431179441 u B2u (2) + 26 7 1.7150364530 46.6685144681 Hg Ag (1) + 27 8 1.7150364530 46.6685144681 Hg Ag (1) + 28 37 1.7150364530 46.6685144681 Hg B1g (4) + 29 55 1.7150364530 46.6685144681 Hg B2g (7) + 30 51 1.7150364530 46.6685144681 Hg B3g (6) + 31 31 3.5474096870 96.5299250700 T1u B3u (3) + 32 45 3.5474096870 96.5299250700 T1u B1u (5) + 33 21 3.5474096870 96.5299250700 T1u B2u (2) + 34 9 4.6413285868 126.2969716621 Ag Ag (1) + 35 22 5.9075473235 160.7525351722 u B2u (2) + 36 32 5.9075473235 160.7525351722 u B3u (3) + 37 23 5.9075473235 160.7525351722 u B2u (2) + 38 33 5.9075473235 160.7525351722 u B3u (3) + 39 46 5.9075473235 160.7525351722 u B1u (5) + 40 59 5.9075473235 160.7525351722 u Au (8) + 41 47 5.9075473235 160.7525351722 u B1u (5) + 42 10 6.4438064432 175.3448876814 Hg Ag (1) + 43 11 6.4438064432 175.3448876814 Hg Ag (1) + 44 56 6.4438064432 175.3448876814 Hg B2g (7) + 45 38 6.4438064432 175.3448876814 Hg B1g (4) + 46 52 6.4438064432 175.3448876814 Hg B3g (6) + 47 34 25.3142755240 688.8364567762 T1u B3u (3) + 48 24 25.3142755240 688.8364567762 T1u B2u (2) + 49 48 25.3142755240 688.8364567762 T1u B1u (5) + 50 12 27.3645690747 744.6277806687 Ag Ag (1) + 51 13 43.1938051766 1175.3631931664 Hg Ag (1) + 52 39 43.1938051766 1175.3631931664 Hg B1g (4) + 53 53 43.1938051766 1175.3631931664 Hg B3g (6) + 54 57 43.1938051766 1175.3631931664 Hg B2g (7) + 55 14 43.1938051766 1175.3631931664 Hg Ag (1) + 56 35 137.4682410869 3740.7010135390 T1u B2u (3) + 57 25 137.4682410869 3740.7010135390 T1u B3u (2) + 58 49 137.4682410869 3740.7010135390 T1u B1u (5) + 59 15 147.6045090887 4016.5228883801 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.93/ 0.52 seconds. +--executable xvscf finished with status 0 in 0.59 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7264 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30317 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48325 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.4126759 1 31 1.5811954 3 + 2 -2.0592081 1 32 3.3441613 3 + 3 -1.3261435 2 33 5.7912423 3 + 4 -1.3261435 3 34 5.7912423 3 + 5 -1.3261435 5 35 25.2099205 3 + 6 -0.1279858 1 36 137.4440314 3 + 7 0.2831188 1 37 0.2831188 4 + 8 0.2831188 1 38 1.5580458 4 + 9 0.6462194 1 39 6.2250138 4 + 10 1.5580458 1 40 43.0978376 4 + 11 1.5580458 1 41 -0.0775061 5 + 12 4.4994676 1 42 0.4668299 5 + 13 6.2250138 1 43 1.5811954 5 + 14 6.2250138 1 44 1.5811954 5 + 15 27.2793540 1 45 3.3441613 5 + 16 43.0978376 1 46 5.7912423 5 + 17 43.0978376 1 47 5.7912423 5 + 18 147.5819396 1 48 25.2099205 5 + 19 -0.0775061 2 49 137.4440314 5 + 20 0.4668299 2 50 0.2831188 6 + 21 1.5811954 2 51 1.5580458 6 + 22 1.5811954 2 52 6.2250138 6 + 23 3.3441613 2 53 43.0978376 6 + 24 5.7912423 2 54 0.2831188 7 + 25 5.7912423 2 55 1.5580458 7 + 26 25.2099205 2 56 6.2250138 7 + 27 137.4440314 2 57 43.0978376 7 + 28 -0.0775061 3 58 1.5811954 8 + 29 0.4668299 3 59 5.7912423 8 + 30 1.5811954 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.2827578 1 31 3.5474097 3 + 2 -1.5436168 1 32 5.9075473 3 + 3 -0.1102145 1 33 5.9075473 3 + 4 0.3157350 1 34 25.3142755 3 + 5 0.3157350 1 35 137.4682411 3 + 6 0.7231494 1 36 0.3157350 4 + 7 1.7150365 1 37 1.7150365 4 + 8 1.7150365 1 38 6.4438064 4 + 9 4.6413286 1 39 43.1938052 4 + 10 6.4438064 1 40 -0.3834232 5 + 11 6.4438064 1 41 -0.0475524 5 + 12 27.3645691 1 42 0.5965574 5 + 13 43.1938052 1 43 1.6148800 5 + 14 43.1938052 1 44 1.6148800 5 + 15 147.6045091 1 45 3.5474097 5 + 16 -0.3834232 2 46 5.9075473 5 + 17 -0.0475524 2 47 5.9075473 5 + 18 0.5965574 2 48 25.3142755 5 + 19 1.6148800 2 49 137.4682411 5 + 20 1.6148800 2 50 0.3157350 6 + 21 3.5474097 2 51 1.7150365 6 + 22 5.9075473 2 52 6.4438064 6 + 23 5.9075473 2 53 43.1938052 6 + 24 25.3142755 2 54 0.3157350 7 + 25 137.4682411 2 55 1.7150365 7 + 26 -0.3834232 3 56 6.4438064 7 + 27 -0.0475524 3 57 43.1938052 7 + 28 0.5965574 3 58 1.6148800 8 + 29 1.6148800 3 59 5.9075473 8 + 30 1.6148800 3 +------------------------------------------------------------------------ + -21.4126759016375 -2.05920813883195 -1.32614345187511 + -1.32614345187510 -1.32614345187510 -0.127985786601362 + 0.283118761262890 0.283118761262894 0.646219431677444 + 1.55804583543906 1.55804583543906 4.49946758946963 + 6.22501375005578 6.22501375005579 27.2793540284609 + 43.0978375818696 43.0978375818698 147.581939574162 + -7.750609258373214E-002 0.466829895746553 1.58119543886231 + 1.58119543886232 3.34416129432299 5.79124225353115 + 5.79124225353117 25.2099204627634 137.444031428957 + -7.750609258373398E-002 0.466829895746552 1.58119543886232 + 1.58119543886232 3.34416129432298 5.79124225353116 + 5.79124225353117 25.2099204627634 137.444031428957 + 0.283118761262893 1.55804583543906 6.22501375005581 + 43.0978375818696 -7.750609258373203E-002 0.466829895746555 + 1.58119543886231 1.58119543886231 3.34416129432295 + 5.79124225353118 5.79124225353118 25.2099204627634 + 137.444031428957 0.283118761262892 1.55804583543907 + 6.22501375005582 43.0978375818696 0.283118761262892 + 1.55804583543906 6.22501375005580 43.0978375818696 + 1.58119543886231 5.79124225353118 + -21.2827578249216 -1.54361683609359 -0.110214518726534 + 0.315734983031680 0.315734983031683 0.723149436189814 + 1.71503645301827 1.71503645301827 4.64132858684776 + 6.44380644320187 6.44380644320190 27.3645690747468 + 43.1938051766378 43.1938051766380 147.604509088653 + -0.383423230118963 -4.755238444544454E-002 0.596557394878428 + 1.61487996762829 1.61487996762829 3.54740968700700 + 5.90754732345700 5.90754732345701 25.3142755239771 + 137.468241086889 -0.383423230118964 -4.755238444545019E-002 + 0.596557394878425 1.61487996762829 1.61487996762829 + 3.54740968700697 5.90754732345701 5.90754732345702 + 25.3142755239771 137.468241086889 0.315734983031683 + 1.71503645301828 6.44380644320192 43.1938051766379 + -0.383423230118958 -4.755238444544498E-002 0.596557394878432 + 1.61487996762829 1.61487996762829 3.54740968700699 + 5.90754732345702 5.90754732345703 25.3142755239771 + 137.468241086889 0.315734983031684 1.71503645301828 + 6.44380644320192 43.1938051766379 0.315734983031683 + 1.71503645301828 6.44380644320191 43.1938051766379 + 1.61487996762829 5.90754732345702 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.30/ 4.34 seconds. +--executable xvtran finished with status 0 in 4.40 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 143308 + PPPH 52948 + PPHH 5125 + PHPH 3237 + PHHH 636 + HHHH 33 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 177547 + PPPH 25690 + PPHH 1099 + PHPH 867 + PHHH 78 + HHHH 6 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 317441 + PPPH1H 58951 + PPPH2H 23098 + PPHH 4454 + PHPH1P 777 + PHPH2P 3606 + PHHH1P 159 + PHHH2P 300 + HHHH 18 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.366435028732 a.u. + E2(AA) = -0.035123567695 a.u. + E2(BB) = -0.000989733434 a.u. + E2(AB) = -0.118156865643 a.u. + E2(SINGLE) = -0.003190177571 a.u. + E2(TOT) = -0.154270166773 a.u. + Total MP2 energy = -74.523895373075 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 4 55 10] 0.01385 [ 5 3 51 11] 0.01350 [ 5 4 42 29]-0.01347 +[ 5 3 42 20]-0.01347 [ 4 3 29 20]-0.01347 [ 4 3 38 11] 0.01048 +[ 5 3 45 23]-0.00960 [ 4 3 32 23]-0.00960 [ 5 4 45 32]-0.00960 +[ 4 3 38 10]-0.00954 [ 5 4 42 32]-0.00877 [ 4 3 32 20]-0.00877 +[ 5 3 42 23]-0.00877 [ 4 3 29 23]-0.00877 [ 5 4 45 29]-0.00877 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1888 symmetry allowed elements): 0.0681497894. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 34 26]-0.00137 [ 2 1 24 16]-0.00137 [ 2 1 48 40]-0.00137 +[ 2 1 31 26] 0.00134 [ 2 1 45 40] 0.00134 [ 2 1 21 16] 0.00134 +[ 2 1 24 21]-0.00118 [ 2 1 48 45]-0.00118 [ 2 1 34 31]-0.00118 +[ 2 1 34 28]-0.00100 [ 2 1 24 18]-0.00100 [ 2 1 48 42]-0.00100 +[ 2 1 31 28] 0.00073 [ 2 1 45 42] 0.00073 [ 2 1 21 18] 0.00073 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0047833742. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 11 16] 0.02394 [ 4 2 10 26] 0.02335 [ 5 2 51 16]-0.02122 +[ 5 2 55 26]-0.02122 [ 4 2 38 16]-0.02122 [ 4 2 55 40]-0.02122 +[ 3 2 51 40]-0.02122 [ 3 2 38 26]-0.02122 [ 5 2 10 40]-0.01812 +[ 5 2 11 40]-0.01650 [ 5 2 8 40]-0.01517 [ 5 2 42 6]-0.01448 +[ 4 2 29 6]-0.01448 [ 3 2 20 6]-0.01448 [ 4 2 7 26]-0.01340 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 4454 symmetry allowed elements): 0.1176717122. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 1.22/ 49.35 seconds. +--executable xintprc finished with status 0 in 49.42 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.157513429714 a.u. + transposing abij + The total correlation energy is -0.172010089945 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.48812691E-02. + Largest element of DIIS residual : 0.48812691E-02. + transposing abij + The total correlation energy is -0.174600113133 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.13607513E-02. + Largest element of DIIS residual : -0.74602975E-03. + transposing abij + The total correlation energy is -0.175440797099 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.38858254E-03. + Largest element of DIIS residual : 0.34625684E-03. + transposing abij + The total correlation energy is -0.175544346327 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.14039379E-03. + Largest element of DIIS residual : 0.79585425E-04. + transposing abij + The total correlation energy is -0.175556092408 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38120497E-04. + Largest element of DIIS residual : 0.12448226E-04. + transposing abij + The total correlation energy is -0.175556484400 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.84276858E-05. + Largest element of DIIS residual : 0.69216819E-05. + transposing abij + The total correlation energy is -0.175557181533 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.13597836E-05. + Largest element of DIIS residual : 0.52503382E-06. + transposing abij + The total correlation energy is -0.175557282083 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18559056E-06. + Largest element of DIIS residual : -0.10083553E-06. + transposing abij + The total correlation energy is -0.175557291768 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.54179124E-07. + Largest element of DIIS residual : 0.41884665E-07. + transposing abij + The total correlation energy is -0.175557295770 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.13938585E-07. + Largest element of DIIS residual : 0.86556721E-08. + transposing abij + The total correlation energy is -0.175557298080 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.40753683E-08. + Largest element of DIIS residual : -0.31776338E-08. + transposing abij + The total correlation energy is -0.175557299237 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.82098091E-09. + Largest element of DIIS residual : 0.58013883E-09. + transposing abij + The total correlation energy is -0.175557299440 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.12223059E-08. + Largest element of DIIS residual : 0.48449744E-09. + transposing abij + The total correlation energy is -0.175557299535 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.10105458E-08. + Largest element of DIIS residual : 0.38059755E-09. + transposing abij + The total correlation energy is -0.175557299708 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.69313969E-09. + Largest element of DIIS residual : -0.70023613E-10. + transposing abij + The total correlation energy is -0.175557299674 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.44767797E-10. + Largest element of DIIS residual : 0.20706128E-10. + Amplitude equations converged in 16iterations. + The total correlation energy is -0.175557299674 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ] 0.02037 [ 2 6 ]-0.01566 [ 2 12 ]-0.00563 +[ 5 45 ] 0.00237 [ 4 32 ] 0.00237 [ 3 23 ] 0.00237 +[ 1 12 ]-0.00181 [ 1 9 ] 0.00136 [ 4 28 ]-0.00076 +[ 3 19 ]-0.00076 [ 5 41 ]-0.00076 [ 5 42 ] 0.00066 +[ 3 20 ] 0.00066 [ 4 29 ] 0.00066 [ 1 15 ] 0.00066 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 53 symmetry allowed elements): 0.0267979106. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 4 42 29]-0.01593 [ 4 3 29 20]-0.01593 [ 5 3 42 20]-0.01593 +[ 5 4 55 10] 0.01440 [ 5 3 51 11] 0.01404 [ 4 3 38 11] 0.01090 +[ 5 3 45 23]-0.01057 [ 5 4 45 32]-0.01057 [ 4 3 32 23]-0.01057 +[ 5 4 42 32]-0.01012 [ 5 3 42 23]-0.01012 [ 4 3 32 20]-0.01012 +[ 5 4 45 29]-0.01012 [ 4 3 29 23]-0.01012 [ 5 3 45 20]-0.01012 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1888 symmetry allowed elements): 0.0750099995. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 6 ]-0.02326 [ 2 3 ] 0.02135 [ 2 9 ] 0.00252 +[ 1 9 ] 0.00120 [ 1 6 ]-0.00089 [ 2 12 ] 0.00065 +[ 1 12 ]-0.00051 [ 1 3 ] 0.00040 [ 1 15 ] 0.00005 +[ 2 15 ]-0.00002 [ 2 11 ] 0.00000 [ 2 13 ] 0.00000 +[ 2 14 ] 0.00000 [ 1 14 ]-0.00000 [ 2 10 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 26 symmetry allowed elements): 0.0317202219. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 34 26]-0.00130 [ 2 1 48 40]-0.00130 [ 2 1 24 16]-0.00130 +[ 2 1 45 40] 0.00123 [ 2 1 31 26] 0.00123 [ 2 1 21 16] 0.00123 +[ 2 1 24 21]-0.00117 [ 2 1 48 45]-0.00117 [ 2 1 34 31]-0.00117 +[ 2 1 34 28]-0.00096 [ 2 1 24 18]-0.00096 [ 2 1 48 42]-0.00096 +[ 2 1 31 28] 0.00068 [ 2 1 45 42] 0.00068 [ 2 1 21 18] 0.00068 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0045396380. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 11 16] 0.03060 [ 4 2 10 26] 0.02984 [ 4 2 38 16]-0.02713 +[ 3 2 38 26]-0.02713 [ 3 2 51 40]-0.02713 [ 5 2 51 16]-0.02713 +[ 4 2 55 40]-0.02713 [ 5 2 55 26]-0.02713 [ 5 2 10 40]-0.02316 +[ 5 2 8 40]-0.02138 [ 5 2 11 40]-0.02109 [ 4 2 7 26]-0.01889 +[ 5 2 50 16]-0.01852 [ 4 2 37 16]-0.01852 [ 5 2 54 26]-0.01852 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 4454 symmetry allowed elements): 0.1469979183. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.157513429714 -74.523948458446 DIIS + 1 -0.172010089945 -74.538445118676 DIIS + 2 -0.174600113133 -74.541035141865 DIIS + 3 -0.175440797099 -74.541875825831 DIIS + 4 -0.175544346327 -74.541979375059 DIIS + 5 -0.175556092408 -74.541991121140 DIIS + 6 -0.175556484400 -74.541991513132 DIIS + 7 -0.175557181533 -74.541992210265 DIIS + 8 -0.175557282083 -74.541992310815 DIIS + 9 -0.175557291768 -74.541992320500 DIIS + 10 -0.175557295770 -74.541992324502 DIIS + 11 -0.175557298080 -74.541992326812 DIIS + 12 -0.175557299237 -74.541992327969 DIIS + 13 -0.175557299440 -74.541992328172 DIIS + 14 -0.175557299535 -74.541992328267 DIIS + 15 -0.175557299708 -74.541992328440 DIIS + 16 -0.175557299674 -74.541992328406 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.36643502873191 a.u. + The correlation energy is -0.17555729967365 a.u. + The total energy is -74.54199232840556 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 91.86/ 19.08 seconds. +--executable xvcc finished with status 0 in 19.16 seconds (walltime). + The final electronic energy is -74.541992328405556 a.u. + This computation required 77.73 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 11:00:52 EDT 2024 + diff --git a/O+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt b/O+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..784dd49 --- /dev/null +++ b/O+/NR/AE/CFOUR-CFOUR/aCVTZ-EMSL_CCSDpT.txt @@ -0,0 +1,1102 @@ +Starting run at: Tue Mar 19 10:58:48 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra702 + Tue Mar 19 10:58:49 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 1.10 seconds. +--executable xjoda finished with status 0 in 1.14 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.84500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 21.0320000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 15.1590000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.4370000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.8580000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 7264 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48325 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30317 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.21/ 1.22 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 1.83 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.87 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.410901733447687 0.5407590638D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.404683930525138 0.5310589465D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.146258377959924 0.1900621017D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.343666455524996 0.8683145268D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.366203433215759 0.1543418132D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.366365641206016 0.1609662732D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.366433386677230 0.5349318454D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.366434819781020 0.1405410050D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.366435028719522 0.3867445145D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.366435028731729 0.4615808657D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.366435028731885 0.9093729658D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.366435028731715 0.1789133444D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.366435028731971 0.7364340249D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.366435028731914 0.1504107949D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4126759016 -582.6685335794 Ag Ag (1) + 2 2 -2.0592081388 -56.0339021662 Ag Ag (1) + 3 16 -1.3261434519 -36.0861979124 T1u B2u (2) + 4 26 -1.3261434519 -36.0861979124 T1u B3u (3) + 5 40 -1.3261434519 -36.0861979124 T1u B1u (5) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1279857866 -3.4826703090 Ag Ag (1) + 7 27 -0.0775060926 -2.1090480011 T1u B3u (3) + 8 17 -0.0775060926 -2.1090480011 T1u B2u (2) + 9 41 -0.0775060926 -2.1090480011 T1u B1u (5) + 10 4 0.2831187613 7.7040531605 Hg Ag (1) + 11 54 0.2831187613 7.7040531605 Hg B2g (7) + 12 50 0.2831187613 7.7040531605 Hg B3g (6) + 13 36 0.2831187613 7.7040531605 Hg B1g (4) + 14 5 0.2831187613 7.7040531605 Hg Ag (1) + 15 28 0.4668298957 12.7030872757 T1u B3u (3) + 16 18 0.4668298957 12.7030872757 T1u B2u (2) + 17 42 0.4668298957 12.7030872757 T1u B1u (5) + 18 6 0.6462194317 17.5845247159 Ag Ag (1) + 19 7 1.5580458354 42.3965825829 Hg Ag (1) + 20 8 1.5580458354 42.3965825829 Hg Ag (1) + 21 37 1.5580458354 42.3965825829 Hg B1g (4) + 22 55 1.5580458354 42.3965825829 Hg B2g (7) + 23 51 1.5580458354 42.3965825829 Hg B3g (6) + 24 43 1.5811954389 43.0265153172 u B1u (5) + 25 19 1.5811954389 43.0265153172 u B2u (2) + 26 44 1.5811954389 43.0265153172 u B1u (5) + 27 58 1.5811954389 43.0265153172 u Au (8) + 28 29 1.5811954389 43.0265153172 u B3u (3) + 29 20 1.5811954389 43.0265153172 u B2u (2) + 30 30 1.5811954389 43.0265153172 u B3u (3) + 31 45 3.3441612943 90.9992551313 T1u B1u (5) + 32 31 3.3441612943 90.9992551313 T1u B3u (3) + 33 21 3.3441612943 90.9992551313 T1u B2u (2) + 34 9 4.4994675895 122.4367376729 Ag Ag (1) + 35 22 5.7912422535 157.5877133231 u B2u (2) + 36 32 5.7912422535 157.5877133231 u B3u (3) + 37 23 5.7912422535 157.5877133231 u B2u (2) + 38 33 5.7912422535 157.5877133231 u B3u (3) + 39 59 5.7912422535 157.5877133231 u Au (8) + 40 46 5.7912422535 157.5877133231 u B1u (5) + 41 47 5.7912422535 157.5877133231 u B1u (5) + 42 10 6.2250137501 169.3912358230 Hg Ag (1) + 43 11 6.2250137501 169.3912358230 Hg Ag (1) + 44 56 6.2250137501 169.3912358230 Hg B2g (7) + 45 38 6.2250137501 169.3912358230 Hg B1g (4) + 46 52 6.2250137501 169.3912358230 Hg B3g (6) + 47 34 25.2099204628 685.9968111958 T1u B3u (3) + 48 48 25.2099204628 685.9968111958 T1u B1u (5) + 49 24 25.2099204628 685.9968111958 T1u B2u (2) + 50 12 27.2793540285 742.3089613728 Ag Ag (1) + 51 13 43.0978375819 1172.7517821512 Hg Ag (1) + 52 57 43.0978375819 1172.7517821512 Hg B2g (7) + 53 53 43.0978375819 1172.7517821512 Hg B3g (6) + 54 39 43.0978375819 1172.7517821512 Hg B1g (4) + 55 14 43.0978375819 1172.7517821512 Hg Ag (1) + 56 25 137.4440314290 3740.0422352550 T1u B2u (2) + 57 35 137.4440314290 3740.0422352550 T1u B3u (3) + 58 49 137.4440314290 3740.0422352550 T1u B1u (5) + 59 15 147.5819395742 4015.9087406681 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2827578249 -579.1332829833 Ag Ag (1) + 2 2 -1.5436168361 -42.0039495496 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 26 -0.3834232301 -10.4334765192 T1u B3u (3) + 4 16 -0.3834232301 -10.4334765192 T1u B2u (2) + 5 40 -0.3834232301 -10.4334765192 T1u B1u (5) + 6 3 -0.1102145187 -2.9990895253 Ag Ag (1) + 7 27 -0.0475523844 -1.2939661647 T1u B3u (3) + 8 41 -0.0475523844 -1.2939661647 T1u B1u (5) + 9 17 -0.0475523844 -1.2939661647 T1u B2u (2) + 10 4 0.3157349830 8.5915856761 Hg Ag (1) + 11 54 0.3157349830 8.5915856761 Hg B2g (7) + 12 5 0.3157349830 8.5915856761 Hg Ag (1) + 13 36 0.3157349830 8.5915856761 Hg B1g (4) + 14 50 0.3157349830 8.5915856761 Hg B3g (6) + 15 28 0.5965573949 16.2331519921 T1u B3u (3) + 16 18 0.5965573949 16.2331519921 T1u B2u (2) + 17 42 0.5965573949 16.2331519921 T1u B1u (5) + 18 6 0.7231494362 19.6778965637 Ag Ag (1) + 19 19 1.6148799676 43.9431179441 u B2u (2) + 20 58 1.6148799676 43.9431179441 u Au (8) + 21 29 1.6148799676 43.9431179441 u B3u (3) + 22 43 1.6148799676 43.9431179441 u B1u (5) + 23 44 1.6148799676 43.9431179441 u B1u (5) + 24 30 1.6148799676 43.9431179441 u B3u (3) + 25 20 1.6148799676 43.9431179441 u B2u (2) + 26 7 1.7150364530 46.6685144681 Hg Ag (1) + 27 8 1.7150364530 46.6685144681 Hg Ag (1) + 28 37 1.7150364530 46.6685144681 Hg B1g (4) + 29 55 1.7150364530 46.6685144681 Hg B2g (7) + 30 51 1.7150364530 46.6685144681 Hg B3g (6) + 31 31 3.5474096870 96.5299250700 T1u B3u (3) + 32 45 3.5474096870 96.5299250700 T1u B1u (5) + 33 21 3.5474096870 96.5299250700 T1u B2u (2) + 34 9 4.6413285868 126.2969716621 Ag Ag (1) + 35 22 5.9075473235 160.7525351722 u B2u (2) + 36 32 5.9075473235 160.7525351722 u B3u (3) + 37 23 5.9075473235 160.7525351722 u B2u (2) + 38 33 5.9075473235 160.7525351722 u B3u (3) + 39 46 5.9075473235 160.7525351722 u B1u (5) + 40 59 5.9075473235 160.7525351722 u Au (8) + 41 47 5.9075473235 160.7525351722 u B1u (5) + 42 10 6.4438064432 175.3448876814 Hg Ag (1) + 43 11 6.4438064432 175.3448876814 Hg Ag (1) + 44 56 6.4438064432 175.3448876814 Hg B2g (7) + 45 38 6.4438064432 175.3448876814 Hg B1g (4) + 46 52 6.4438064432 175.3448876814 Hg B3g (6) + 47 34 25.3142755240 688.8364567762 T1u B3u (3) + 48 24 25.3142755240 688.8364567762 T1u B2u (2) + 49 48 25.3142755240 688.8364567762 T1u B1u (5) + 50 12 27.3645690747 744.6277806687 Ag Ag (1) + 51 13 43.1938051766 1175.3631931664 Hg Ag (1) + 52 39 43.1938051766 1175.3631931664 Hg B1g (4) + 53 53 43.1938051766 1175.3631931664 Hg B3g (6) + 54 57 43.1938051766 1175.3631931664 Hg B2g (7) + 55 14 43.1938051766 1175.3631931664 Hg Ag (1) + 56 35 137.4682410869 3740.7010135390 T1u B2u (3) + 57 25 137.4682410869 3740.7010135390 T1u B3u (2) + 58 49 137.4682410869 3740.7010135390 T1u B1u (5) + 59 15 147.6045090887 4016.5228883801 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.44/ 0.85 seconds. +--executable xvscf finished with status 0 in 0.89 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7264 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30317 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48325 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.4126759 1 31 1.5811954 3 + 2 -2.0592081 1 32 3.3441613 3 + 3 -1.3261435 2 33 5.7912423 3 + 4 -1.3261435 3 34 5.7912423 3 + 5 -1.3261435 5 35 25.2099205 3 + 6 -0.1279858 1 36 137.4440314 3 + 7 0.2831188 1 37 0.2831188 4 + 8 0.2831188 1 38 1.5580458 4 + 9 0.6462194 1 39 6.2250138 4 + 10 1.5580458 1 40 43.0978376 4 + 11 1.5580458 1 41 -0.0775061 5 + 12 4.4994676 1 42 0.4668299 5 + 13 6.2250138 1 43 1.5811954 5 + 14 6.2250138 1 44 1.5811954 5 + 15 27.2793540 1 45 3.3441613 5 + 16 43.0978376 1 46 5.7912423 5 + 17 43.0978376 1 47 5.7912423 5 + 18 147.5819396 1 48 25.2099205 5 + 19 -0.0775061 2 49 137.4440314 5 + 20 0.4668299 2 50 0.2831188 6 + 21 1.5811954 2 51 1.5580458 6 + 22 1.5811954 2 52 6.2250138 6 + 23 3.3441613 2 53 43.0978376 6 + 24 5.7912423 2 54 0.2831188 7 + 25 5.7912423 2 55 1.5580458 7 + 26 25.2099205 2 56 6.2250138 7 + 27 137.4440314 2 57 43.0978376 7 + 28 -0.0775061 3 58 1.5811954 8 + 29 0.4668299 3 59 5.7912423 8 + 30 1.5811954 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -21.2827578 1 31 3.5474097 3 + 2 -1.5436168 1 32 5.9075473 3 + 3 -0.1102145 1 33 5.9075473 3 + 4 0.3157350 1 34 25.3142755 3 + 5 0.3157350 1 35 137.4682411 3 + 6 0.7231494 1 36 0.3157350 4 + 7 1.7150365 1 37 1.7150365 4 + 8 1.7150365 1 38 6.4438064 4 + 9 4.6413286 1 39 43.1938052 4 + 10 6.4438064 1 40 -0.3834232 5 + 11 6.4438064 1 41 -0.0475524 5 + 12 27.3645691 1 42 0.5965574 5 + 13 43.1938052 1 43 1.6148800 5 + 14 43.1938052 1 44 1.6148800 5 + 15 147.6045091 1 45 3.5474097 5 + 16 -0.3834232 2 46 5.9075473 5 + 17 -0.0475524 2 47 5.9075473 5 + 18 0.5965574 2 48 25.3142755 5 + 19 1.6148800 2 49 137.4682411 5 + 20 1.6148800 2 50 0.3157350 6 + 21 3.5474097 2 51 1.7150365 6 + 22 5.9075473 2 52 6.4438064 6 + 23 5.9075473 2 53 43.1938052 6 + 24 25.3142755 2 54 0.3157350 7 + 25 137.4682411 2 55 1.7150365 7 + 26 -0.3834232 3 56 6.4438064 7 + 27 -0.0475524 3 57 43.1938052 7 + 28 0.5965574 3 58 1.6148800 8 + 29 1.6148800 3 59 5.9075473 8 + 30 1.6148800 3 +------------------------------------------------------------------------ + -21.4126759016375 -2.05920813883195 -1.32614345187511 + -1.32614345187510 -1.32614345187510 -0.127985786601362 + 0.283118761262890 0.283118761262894 0.646219431677444 + 1.55804583543906 1.55804583543906 4.49946758946963 + 6.22501375005578 6.22501375005579 27.2793540284609 + 43.0978375818696 43.0978375818698 147.581939574162 + -7.750609258373214E-002 0.466829895746553 1.58119543886231 + 1.58119543886232 3.34416129432299 5.79124225353115 + 5.79124225353117 25.2099204627634 137.444031428957 + -7.750609258373398E-002 0.466829895746552 1.58119543886232 + 1.58119543886232 3.34416129432298 5.79124225353116 + 5.79124225353117 25.2099204627634 137.444031428957 + 0.283118761262893 1.55804583543906 6.22501375005581 + 43.0978375818696 -7.750609258373203E-002 0.466829895746555 + 1.58119543886231 1.58119543886231 3.34416129432295 + 5.79124225353118 5.79124225353118 25.2099204627634 + 137.444031428957 0.283118761262892 1.55804583543907 + 6.22501375005582 43.0978375818696 0.283118761262892 + 1.55804583543906 6.22501375005580 43.0978375818696 + 1.58119543886231 5.79124225353118 + -21.2827578249216 -1.54361683609359 -0.110214518726534 + 0.315734983031680 0.315734983031683 0.723149436189814 + 1.71503645301827 1.71503645301827 4.64132858684776 + 6.44380644320187 6.44380644320190 27.3645690747468 + 43.1938051766378 43.1938051766380 147.604509088653 + -0.383423230118963 -4.755238444544454E-002 0.596557394878428 + 1.61487996762829 1.61487996762829 3.54740968700700 + 5.90754732345700 5.90754732345701 25.3142755239771 + 137.468241086889 -0.383423230118964 -4.755238444545019E-002 + 0.596557394878425 1.61487996762829 1.61487996762829 + 3.54740968700697 5.90754732345701 5.90754732345702 + 25.3142755239771 137.468241086889 0.315734983031683 + 1.71503645301828 6.44380644320192 43.1938051766379 + -0.383423230118958 -4.755238444544498E-002 0.596557394878432 + 1.61487996762829 1.61487996762829 3.54740968700699 + 5.90754732345702 5.90754732345703 25.3142755239771 + 137.468241086889 0.315734983031684 1.71503645301828 + 6.44380644320192 43.1938051766379 0.315734983031683 + 1.71503645301828 6.44380644320191 43.1938051766379 + 1.61487996762829 5.90754732345702 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.04/ 36.01 seconds. +--executable xvtran finished with status 0 in 36.04 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 143308 + PPPH 52948 + PPHH 5125 + PHPH 3237 + PHHH 636 + HHHH 33 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 177547 + PPPH 25690 + PPHH 1099 + PHPH 867 + PHHH 78 + HHHH 6 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 317441 + PPPH1H 58951 + PPPH2H 23098 + PPHH 4454 + PHPH1P 777 + PHPH2P 3606 + PHHH1P 159 + PHHH2P 300 + HHHH 18 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.366435028732 a.u. + E2(AA) = -0.035123567695 a.u. + E2(BB) = -0.000989733434 a.u. + E2(AB) = -0.118156865643 a.u. + E2(SINGLE) = -0.003190177571 a.u. + E2(TOT) = -0.154270166773 a.u. + Total MP2 energy = -74.523895373075 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 4 55 10] 0.01385 [ 5 3 51 11] 0.01350 [ 5 4 42 29]-0.01347 +[ 5 3 42 20]-0.01347 [ 4 3 29 20]-0.01347 [ 4 3 38 11] 0.01048 +[ 5 3 45 23]-0.00960 [ 4 3 32 23]-0.00960 [ 5 4 45 32]-0.00960 +[ 4 3 38 10]-0.00954 [ 5 4 42 32]-0.00877 [ 4 3 32 20]-0.00877 +[ 5 3 42 23]-0.00877 [ 4 3 29 23]-0.00877 [ 5 4 45 29]-0.00877 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1888 symmetry allowed elements): 0.0681497894. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 34 26]-0.00137 [ 2 1 24 16]-0.00137 [ 2 1 48 40]-0.00137 +[ 2 1 31 26] 0.00134 [ 2 1 45 40] 0.00134 [ 2 1 21 16] 0.00134 +[ 2 1 24 21]-0.00118 [ 2 1 48 45]-0.00118 [ 2 1 34 31]-0.00118 +[ 2 1 34 28]-0.00100 [ 2 1 24 18]-0.00100 [ 2 1 48 42]-0.00100 +[ 2 1 31 28] 0.00073 [ 2 1 45 42] 0.00073 [ 2 1 21 18] 0.00073 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0047833742. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 11 16] 0.02394 [ 4 2 10 26] 0.02335 [ 5 2 51 16]-0.02122 +[ 5 2 55 26]-0.02122 [ 4 2 38 16]-0.02122 [ 4 2 55 40]-0.02122 +[ 3 2 51 40]-0.02122 [ 3 2 38 26]-0.02122 [ 5 2 10 40]-0.01812 +[ 5 2 11 40]-0.01650 [ 5 2 8 40]-0.01517 [ 5 2 42 6]-0.01448 +[ 4 2 29 6]-0.01448 [ 3 2 20 6]-0.01448 [ 4 2 7 26]-0.01340 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 4454 symmetry allowed elements): 0.1176717122. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.91/ 124.42 seconds. +--executable xintprc finished with status 0 in 124.45 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.157513429714 a.u. + The total correlation energy is -0.170523170362 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.44550168E-02. + Largest element of DIIS residual : 0.44550168E-02. + The total correlation energy is -0.172632548843 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11303168E-02. + Largest element of DIIS residual : -0.67037391E-03. + The total correlation energy is -0.173265543739 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.33111802E-03. + Largest element of DIIS residual : 0.31719001E-03. + The total correlation energy is -0.173335566242 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.12374772E-03. + Largest element of DIIS residual : 0.63154260E-04. + The total correlation energy is -0.173338052474 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.30299781E-04. + Largest element of DIIS residual : 0.98500779E-05. + The total correlation energy is -0.173337584038 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.59350447E-05. + Largest element of DIIS residual : 0.55079940E-05. + The total correlation energy is -0.173337810016 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.92825696E-06. + Largest element of DIIS residual : 0.34253475E-06. + The total correlation energy is -0.173337831689 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.10351829E-06. + Largest element of DIIS residual : 0.54451119E-07. + The total correlation energy is -0.173337818685 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.21785490E-07. + Largest element of DIIS residual : 0.16408626E-07. + The total correlation energy is -0.173337814285 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.77771618E-08. + Largest element of DIIS residual : 0.63165392E-08. + The total correlation energy is -0.173337813382 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.25539461E-08. + Largest element of DIIS residual : -0.12860460E-08. + The total correlation energy is -0.173337813212 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.64600560E-09. + Largest element of DIIS residual : -0.28109972E-09. + The total correlation energy is -0.173337813219 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.15891053E-09. + Largest element of DIIS residual : -0.98590078E-10. + The total correlation energy is -0.173337813214 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.46713435E-10. + Largest element of DIIS residual : -0.17944729E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.173337813211 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ] 0.02025 [ 2 6 ]-0.01552 [ 2 12 ]-0.00567 +[ 5 45 ] 0.00250 [ 4 32 ] 0.00250 [ 3 23 ] 0.00250 +[ 1 12 ]-0.00182 [ 1 9 ] 0.00137 [ 4 28 ]-0.00076 +[ 3 19 ]-0.00076 [ 5 41 ]-0.00076 [ 5 42 ] 0.00072 +[ 3 20 ] 0.00072 [ 4 29 ] 0.00072 [ 1 15 ] 0.00066 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 53 symmetry allowed elements): 0.0266691515. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 4 42 29]-0.01537 [ 4 3 29 20]-0.01537 [ 5 3 42 20]-0.01537 +[ 5 4 55 10] 0.01408 [ 5 3 51 11] 0.01373 [ 4 3 38 11] 0.01066 +[ 5 3 45 23]-0.01044 [ 5 4 45 32]-0.01044 [ 4 3 32 23]-0.01044 +[ 5 4 42 32]-0.00999 [ 5 3 42 23]-0.00999 [ 4 3 32 20]-0.00999 +[ 5 4 45 29]-0.00999 [ 4 3 29 23]-0.00999 [ 5 3 45 20]-0.00999 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1888 symmetry allowed elements): 0.0733857223. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 6 ]-0.02310 [ 2 3 ] 0.02123 [ 2 9 ] 0.00244 +[ 1 9 ] 0.00120 [ 1 6 ]-0.00089 [ 2 12 ] 0.00066 +[ 1 12 ]-0.00051 [ 1 3 ] 0.00040 [ 1 15 ] 0.00005 +[ 2 15 ]-0.00002 [ 2 11 ] 0.00000 [ 2 13 ] 0.00000 +[ 2 14 ] 0.00000 [ 1 14 ]-0.00000 [ 2 10 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 26 symmetry allowed elements): 0.0315197713. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 34 26]-0.00130 [ 2 1 24 16]-0.00130 [ 2 1 48 40]-0.00130 +[ 2 1 31 26] 0.00122 [ 2 1 45 40] 0.00122 [ 2 1 21 16] 0.00122 +[ 2 1 24 21]-0.00117 [ 2 1 48 45]-0.00117 [ 2 1 34 31]-0.00117 +[ 2 1 34 28]-0.00096 [ 2 1 24 18]-0.00096 [ 2 1 48 42]-0.00096 +[ 2 1 31 28] 0.00067 [ 2 1 45 42] 0.00067 [ 2 1 21 18] 0.00067 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 232 symmetry allowed elements): 0.0045272608. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 11 16] 0.02988 [ 4 2 10 26] 0.02914 [ 4 2 38 16]-0.02648 +[ 3 2 38 26]-0.02648 [ 3 2 51 40]-0.02648 [ 4 2 55 40]-0.02648 +[ 5 2 51 16]-0.02648 [ 5 2 55 26]-0.02648 [ 5 2 10 40]-0.02261 +[ 5 2 11 40]-0.02059 [ 5 2 8 40]-0.02045 [ 4 2 7 26]-0.01807 +[ 5 2 50 16]-0.01772 [ 4 2 37 16]-0.01772 [ 5 2 54 26]-0.01772 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 4454 symmetry allowed elements): 0.1434766896. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.157513429714 -74.523948458446 DIIS + 1 -0.170523170362 -74.536958199094 DIIS + 2 -0.172632548843 -74.539067577574 DIIS + 3 -0.173265543739 -74.539700572471 DIIS + 4 -0.173335566242 -74.539770594974 DIIS + 5 -0.173338052474 -74.539773081206 DIIS + 6 -0.173337584038 -74.539772612770 DIIS + 7 -0.173337810016 -74.539772838748 DIIS + 8 -0.173337831689 -74.539772860421 DIIS + 9 -0.173337818685 -74.539772847417 DIIS + 10 -0.173337814285 -74.539772843017 DIIS + 11 -0.173337813382 -74.539772842114 DIIS + 12 -0.173337813212 -74.539772841944 DIIS + 13 -0.173337813219 -74.539772841951 DIIS + 14 -0.173337813211 -74.539772841942 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000015913446794 + @TRPS2-I, E4ST B 0.000007173579033 + E(CCSD) = -74.539772841942 + E(CCSD(T)) = -74.541771428771 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.17/ 0.40 seconds. +--executable xvcc finished with status 0 in 0.44 seconds (walltime). + The final electronic energy is -74.541771428770957 a.u. + This computation required 165.16 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 11:01:34 EDT 2024 + diff --git a/O+/NR/AE/PySCF-MRCC/aCV2Z/CC7/mrcc.out b/O+/NR/AE/PySCF-MRCC/aCV2Z/CC7/mrcc.out new file mode 100644 index 0000000..97cdb74 --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV2Z/CC7/mrcc.out @@ -0,0 +1,1595 @@ +Starting run at: Sat Feb 15 10:16:14 EST 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-02-15 10:16:14 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVDZ-EMSL +iface=cfour +uncontract=off +calc=CC(7) +ccprog=mrcc +mem=40GB +core=corr +itol=18 +scftol=13 +cctol=5 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+1 +mult=4 +refdet=serialno +1,2 +3-5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvdz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(7) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=5 + charge=+1 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=40gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-02-15 10:16:15 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 141 + Number of diagrams in T^7 equations: 169 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 1.1773E+12 + Probable CPU time per iteration step (hours): 11.77 + Required memory (Mbytes): 5083.5 + Number of intermediates: 244 + Number of intermediates to be stored: 88 + Length of intermediate file (Mbytes): 678.5 + + ************************ 2025-02-15 10:16:16 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 7 ) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 37 + Number of 2 -fold excitations: 1204 + Number of 3 -fold excitations: 21042 + Number of 4 -fold excitations: 187941 + Number of 5 -fold excitations: 811533 + Number of 6 -fold excitations: 1540500 + Number of 7 -fold excitations: 989046 + Total number of configurations: 3551304 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 344.9 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 2102.2008 2102.2008 + Integer: 24.6584 + Total: 2126.8592 2126.8592 + + + ************************ 2025-02-15 10:16:19 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.3918E+06 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 41.3 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 1.0 + + ************************ 2025-02-15 10:16:35 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 37 + Number of 2 -fold excitations: 1204 + Total number of configurations: 1242 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 1.0 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 4374 + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 14736 + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 1932 + Number of 3 -fold excitations: 21042 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 22.5484 22.5484 + Integer: 3.4787 + Total: 26.0271 26.0271 + + + ************************ 2025-02-15 10:16:36 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 22.5 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 37 + Number of 2-fold excitations: 1204 + Total number of determinants: 1242 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 1.0 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.353817760197 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 2.03777977 + CPU time [min]: 0.054 Wall time [min]: 0.023 + + Iteration 1 CC energy: -74.46452938 Energy decrease: 0.11071162 + ====================================================================== + Norm of residual vector: 0.14671021 + CPU time [min]: 0.057 Wall time [min]: 0.024 + + Iteration 2 CC energy: -74.48063495 Energy decrease: 0.01610557 + ====================================================================== + Norm of residual vector: 0.02453944 + CPU time [min]: 0.060 Wall time [min]: 0.025 + + Iteration 3 CC energy: -74.48165384 Energy decrease: 0.00101889 + ====================================================================== + Norm of residual vector: 0.00466471 + CPU time [min]: 0.063 Wall time [min]: 0.026 + + Iteration 4 CC energy: -74.48181541 Energy decrease: 0.00016157 + ====================================================================== + Norm of residual vector: 0.00108864 + CPU time [min]: 0.066 Wall time [min]: 0.026 + + Iteration 5 CC energy: -74.48181148 Energy decrease: 0.00000392 + ====================================================================== + Norm of residual vector: 0.00030634 + CPU time [min]: 0.069 Wall time [min]: 0.027 + + Iteration 6 CC energy: -74.48181006 Energy decrease: 0.00000143 + ====================================================================== + Norm of residual vector: 0.00004645 + CPU time [min]: 0.072 Wall time [min]: 0.028 + + Iteration 7 CC energy: -74.48181167 Energy decrease: 0.00000162 + ====================================================================== + Norm of residual vector: 0.00000493 + CPU time [min]: 0.075 Wall time [min]: 0.029 + + Iteration 8 CC energy: -74.48181156 Energy decrease: 0.00000012 + ====================================================================== + + Iteration has converged in 8 steps. + + Final results: + Total CCSD energy [au]: -74.481811557381 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 4374 + CPU time [min]: 0.079 Wall time [min]: 0.030 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 14736 + CPU time [min]: 0.082 Wall time [min]: 0.030 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 1932 + CPU time [min]: 0.083 Wall time [min]: 0.031 + ====================================================================== + Number of 3-fold excitations: 21042 + + + CPU time [min]: 0.083 Wall time [min]: 0.031 + + Total CCSD[T] energy [au]: -74.482710094045 + Total CCSD(T) energy [au]: -74.482690777801 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.017953 2a 2b -> 18a 18b + 0.011490 3a 2b -> 6a 3b + -0.029206 3a 2b -> 11a 3b + 0.010493 3a 2b -> 18a 3b + -0.026001 3a 2b -> 20a 3b + -0.011205 3a 2b -> 18a 15b + -0.025329 3a 2b -> 13a 5b + -0.022693 3a 2b -> 22a 5b + -0.025329 3a 2b -> 14a 4b + -0.022693 3a 2b -> 23a 4b + -0.012447 3a 2b -> 15a 6b + -0.021663 3a 2b -> 15a 18b + 0.011490 4a 2b -> 6a 4b + 0.024513 4a 2b -> 10a 4b + 0.015954 4a 2b -> 11a 4b + 0.010493 4a 2b -> 18a 4b + 0.024143 4a 2b -> 19a 4b + 0.010184 4a 2b -> 20a 4b + -0.011205 4a 2b -> 18a 16b + -0.025329 4a 2b -> 12a 5b + -0.022693 4a 2b -> 21a 5b + -0.025329 4a 2b -> 14a 3b + -0.022693 4a 2b -> 23a 3b + -0.012447 4a 2b -> 16a 6b + -0.021663 4a 2b -> 16a 18b + 0.011490 5a 2b -> 6a 5b + -0.026073 5a 2b -> 10a 5b + 0.013252 5a 2b -> 11a 5b + 0.010493 5a 2b -> 18a 5b + -0.020891 5a 2b -> 19a 5b + 0.015817 5a 2b -> 20a 5b + -0.011205 5a 2b -> 18a 17b + -0.025329 5a 2b -> 12a 4b + -0.022693 5a 2b -> 21a 4b + -0.025329 5a 2b -> 13a 3b + -0.022693 5a 2b -> 22a 3b + -0.012447 5a 2b -> 17a 6b + -0.021663 5a 2b -> 17a 18b + 0.011241 4a 5a -> 10a 12a + -0.022072 4a 5a -> 16a 17a + 0.013169 4a 5a -> 19a 21a + -0.022072 3a 5a -> 15a 17a + -0.012228 3a 5a -> 20a 22a + -0.010036 3a 4a -> 11a 14a + -0.022072 3a 4a -> 15a 16a + -0.010581 3a 4a -> 20a 23a + 0.013287 2a 3a -> 15a 18a + 0.013287 2a 4a -> 16a 18a + 0.013287 2a 5a -> 17a 18a + + ************************ 2025-02-15 10:16:38 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 3.1190E+08 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 41.3 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 1.5 + + ************************ 2025-02-15 10:16:41 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 37 + Number of 2 -fold excitations: 1204 + Number of 3 -fold excitations: 21042 + Total number of configurations: 22284 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 1.6 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 2 + Number of excitations: 86976 + Spin case 2 Alpha: 3 Beta: 1 + Number of excitations: 96264 + Spin case 3 Alpha: 4 Beta: 0 + Number of excitations: 4701 + Number of 4 -fold excitations: 187941 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 41.0359 41.0359 + Integer: 3.9721 + Total: 45.0080 45.0080 + + + ************************ 2025-02-15 10:16:42 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 41.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 37 + Number of 2-fold excitations: 1204 + Number of 3-fold excitations: 21042 + Total number of determinants: 22284 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 1.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.353817760197 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.11120006 + CPU time [min]: 0.046 Wall time [min]: 0.023 + + Iteration 1 CC energy: -74.48181156 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.01488597 + CPU time [min]: 0.068 Wall time [min]: 0.029 + + Iteration 2 CC energy: -74.48259965 Energy decrease: 0.00078808 + ====================================================================== + Norm of residual vector: 0.00317448 + CPU time [min]: 0.085 Wall time [min]: 0.034 + + Iteration 3 CC energy: -74.48277421 Energy decrease: 0.00017456 + ====================================================================== + Norm of residual vector: 0.00063761 + CPU time [min]: 0.098 Wall time [min]: 0.037 + + Iteration 4 CC energy: -74.48281077 Energy decrease: 0.00003656 + ====================================================================== + Norm of residual vector: 0.00018192 + CPU time [min]: 0.111 Wall time [min]: 0.041 + + Iteration 5 CC energy: -74.48281599 Energy decrease: 0.00000522 + ====================================================================== + Norm of residual vector: 0.00005444 + CPU time [min]: 0.124 Wall time [min]: 0.044 + + Iteration 6 CC energy: -74.48281635 Energy decrease: 0.00000036 + ====================================================================== + Norm of residual vector: 0.00001636 + CPU time [min]: 0.137 Wall time [min]: 0.047 + + Iteration 7 CC energy: -74.48281642 Energy decrease: 0.00000008 + ====================================================================== + Norm of residual vector: 0.00000363 + CPU time [min]: 0.151 Wall time [min]: 0.051 + + Iteration 8 CC energy: -74.48281642 Energy decrease: 1.5384E-09 + ====================================================================== + + Iteration has converged in 8 steps. + + Final results: + Total CCSDT energy [au]: -74.482816420673 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 2 Beta: 2 + Number of excitations: 86976 + CPU time [min]: 0.264 Wall time [min]: 0.079 + ====================================================================== + Spin case 2 Alpha: 3 Beta: 1 + Number of excitations: 96264 + CPU time [min]: 0.348 Wall time [min]: 0.100 + ====================================================================== + Spin case 3 Alpha: 4 Beta: 0 + Number of excitations: 4701 + CPU time [min]: 0.359 Wall time [min]: 0.103 + ====================================================================== + Number of 4-fold excitations: 187941 + + T_2^+ contribution [au]: -0.000006547675 + T_3^+ contribution [au]: -0.000009463675 + T_1^+ * T_2^+ contribution [au]: 0.000000727745 + T_1^+ * contribution [au]: 0.000000391883 + T_2^+ * f_ai contribution [au]: -0.000000000000 + + CPU time [min]: 0.360 Wall time [min]: 0.103 + + Total CCSDT[Q] energy [au]: -74.482822968348 + Total CCSDT(Q)/A energy [au]: -74.482831704278 + Total CCSDT(Q)/B energy [au]: -74.482832040140 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.018129 2a 2b -> 18a 18b + 0.011890 3a 2b -> 6a 3b + -0.029845 3a 2b -> 11a 3b + 0.010629 3a 2b -> 18a 3b + -0.026127 3a 2b -> 20a 3b + -0.011302 3a 2b -> 18a 15b + -0.025883 3a 2b -> 13a 5b + -0.022803 3a 2b -> 22a 5b + -0.025883 3a 2b -> 14a 4b + -0.022803 3a 2b -> 23a 4b + -0.012785 3a 2b -> 15a 6b + -0.021927 3a 2b -> 15a 18b + 0.011890 4a 2b -> 6a 4b + 0.025049 4a 2b -> 10a 4b + 0.016303 4a 2b -> 11a 4b + 0.010629 4a 2b -> 18a 4b + 0.024261 4a 2b -> 19a 4b + 0.010234 4a 2b -> 20a 4b + -0.011302 4a 2b -> 18a 16b + -0.025883 4a 2b -> 12a 5b + -0.022803 4a 2b -> 21a 5b + -0.025883 4a 2b -> 14a 3b + -0.022803 4a 2b -> 23a 3b + -0.012785 4a 2b -> 16a 6b + -0.021927 4a 2b -> 16a 18b + 0.011890 5a 2b -> 6a 5b + -0.026643 5a 2b -> 10a 5b + 0.013542 5a 2b -> 11a 5b + 0.010629 5a 2b -> 18a 5b + -0.020993 5a 2b -> 19a 5b + 0.015894 5a 2b -> 20a 5b + -0.011302 5a 2b -> 18a 17b + -0.025883 5a 2b -> 12a 4b + -0.022803 5a 2b -> 21a 4b + -0.025883 5a 2b -> 13a 3b + -0.022803 5a 2b -> 22a 3b + -0.012785 5a 2b -> 17a 6b + -0.021927 5a 2b -> 17a 18b + 0.011594 4a 5a -> 10a 12a + 0.010113 4a 5a -> 9a 16a + -0.010113 4a 5a -> 8a 17a + -0.022487 4a 5a -> 16a 17a + 0.013207 4a 5a -> 19a 21a + 0.010113 3a 5a -> 9a 15a + -0.010113 3a 5a -> 7a 17a + -0.022487 3a 5a -> 15a 17a + -0.012264 3a 5a -> 20a 22a + -0.010350 3a 4a -> 11a 14a + 0.010113 3a 4a -> 8a 15a + -0.010113 3a 4a -> 7a 16a + -0.022487 3a 4a -> 15a 16a + -0.010612 3a 4a -> 20a 23a + 0.013385 2a 3a -> 15a 18a + 0.013385 2a 4a -> 16a 18a + 0.013385 2a 5a -> 17a 18a + + ************************ 2025-02-15 10:16:48 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 77 + Number of diagrams in T^5 equations: 8 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.9979E+09 + Probable CPU time per iteration step (hours): 0.07 + Required memory (Mbytes): 41.3 + Number of intermediates: 119 + Number of intermediates to be stored: 51 + Length of intermediate file (Mbytes): 20.6 + + ************************ 2025-02-15 10:16:52 ************************* + Executing xmrcc... + + ********************************************************************** + CC(4)(5) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 37 + Number of 2 -fold excitations: 1204 + Number of 3 -fold excitations: 21042 + Number of 4 -fold excitations: 187941 + Total number of configurations: 210225 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 13.7 + + ====================================================================== + + Spin case 1 Alpha: 3 Beta: 2 + Number of excitations: 577416 + Spin case 2 Alpha: 4 Beta: 1 + Number of excitations: 230742 + Spin case 3 Alpha: 5 Beta: 0 + Number of excitations: 3375 + Number of 5 -fold excitations: 811533 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 47.6307 47.6307 + Integer: 7.0942 + Total: 54.7249 54.7249 + + + ************************ 2025-02-15 10:16:53 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ(P) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 47.6 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 37 + Number of 2-fold excitations: 1204 + Number of 3-fold excitations: 21042 + Number of 4-fold excitations: 187941 + Total number of determinants: 210225 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 13.7 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.353817760197 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.01313932 + CPU time [min]: 0.214 Wall time [min]: 0.072 + + Iteration 1 CC energy: -74.48281641 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00195336 + CPU time [min]: 0.379 Wall time [min]: 0.114 + + Iteration 2 CC energy: -74.48282057 Energy decrease: 0.00000416 + ====================================================================== + Norm of residual vector: 0.00041365 + CPU time [min]: 0.543 Wall time [min]: 0.156 + + Iteration 3 CC energy: -74.48283132 Energy decrease: 0.00001075 + ====================================================================== + Norm of residual vector: 0.00008350 + CPU time [min]: 0.706 Wall time [min]: 0.197 + + Iteration 4 CC energy: -74.48283424 Energy decrease: 0.00000291 + ====================================================================== + Norm of residual vector: 0.00001666 + CPU time [min]: 0.871 Wall time [min]: 0.239 + + Iteration 5 CC energy: -74.48283458 Energy decrease: 0.00000035 + ====================================================================== + Norm of residual vector: 0.00000496 + CPU time [min]: 1.041 Wall time [min]: 0.282 + + Iteration 6 CC energy: -74.48283468 Energy decrease: 0.00000010 + ====================================================================== + + Iteration has converged in 6 steps. + + Final results: + Total CCSDTQ energy [au]: -74.482834681084 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 3 Beta: 2 + Number of excitations: 577416 + CPU time [min]: 2.740 Wall time [min]: 0.761 + ====================================================================== + Spin case 2 Alpha: 4 Beta: 1 + Number of excitations: 230742 + CPU time [min]: 3.468 Wall time [min]: 0.975 + ====================================================================== + Spin case 3 Alpha: 5 Beta: 0 + Number of excitations: 3375 + CPU time [min]: 3.509 Wall time [min]: 0.985 + ====================================================================== + Number of 5-fold excitations: 811533 + + T_3^+ contribution [au]: 0.000000028862 + T_1^+ * T_2^+ contribution [au]: 0.000000000262 + T_1^+ * contribution [au]: 0.000000000624 + T_2^+ * f_ai contribution [au]: -0.000000000000 + T_2^+ contribution [au]: 0.000000084393 + + CPU time [min]: 3.517 Wall time [min]: 0.987 + + Total CCSDTQ[P] energy [au]: -74.482834567566 + Total CCSDTQ(P)/A energy [au]: -74.482834567566 + Total CCSDTQ(P)/B energy [au]: -74.482834567204 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.018128 2a 2b -> 18a 18b + 0.011896 3a 2b -> 6a 3b + -0.029850 3a 2b -> 11a 3b + 0.010636 3a 2b -> 18a 3b + -0.026134 3a 2b -> 20a 3b + -0.011304 3a 2b -> 18a 15b + -0.025888 3a 2b -> 13a 5b + -0.022809 3a 2b -> 22a 5b + -0.025888 3a 2b -> 14a 4b + -0.022809 3a 2b -> 23a 4b + -0.012781 3a 2b -> 15a 6b + -0.021926 3a 2b -> 15a 18b + 0.011896 4a 2b -> 6a 4b + 0.025053 4a 2b -> 10a 4b + 0.016306 4a 2b -> 11a 4b + 0.010636 4a 2b -> 18a 4b + 0.024267 4a 2b -> 19a 4b + 0.010236 4a 2b -> 20a 4b + -0.011304 4a 2b -> 18a 16b + -0.025888 4a 2b -> 12a 5b + -0.022809 4a 2b -> 21a 5b + -0.025888 4a 2b -> 14a 3b + -0.022809 4a 2b -> 23a 3b + -0.012781 4a 2b -> 16a 6b + -0.021926 4a 2b -> 16a 18b + 0.011896 5a 2b -> 6a 5b + -0.026648 5a 2b -> 10a 5b + 0.013544 5a 2b -> 11a 5b + 0.010636 5a 2b -> 18a 5b + -0.020998 5a 2b -> 19a 5b + 0.015898 5a 2b -> 20a 5b + -0.011304 5a 2b -> 18a 17b + -0.025888 5a 2b -> 12a 4b + -0.022809 5a 2b -> 21a 4b + -0.025888 5a 2b -> 13a 3b + -0.022809 5a 2b -> 22a 3b + -0.012781 5a 2b -> 17a 6b + -0.021926 5a 2b -> 17a 18b + 0.011602 4a 5a -> 10a 12a + 0.010112 4a 5a -> 9a 16a + -0.010112 4a 5a -> 8a 17a + -0.022489 4a 5a -> 16a 17a + 0.013213 4a 5a -> 19a 21a + 0.010112 3a 5a -> 9a 15a + -0.010112 3a 5a -> 7a 17a + -0.022489 3a 5a -> 15a 17a + -0.012269 3a 5a -> 20a 22a + -0.010358 3a 4a -> 11a 14a + 0.010112 3a 4a -> 8a 15a + -0.010112 3a 4a -> 7a 16a + -0.022489 3a 4a -> 15a 16a + -0.010616 3a 4a -> 20a 23a + 0.013385 2a 3a -> 15a 18a + 0.013385 2a 4a -> 16a 18a + 0.013385 2a 5a -> 17a 18a + + ************************ 2025-02-15 10:17:53 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.0591E+10 + Probable CPU time per iteration step (hours): 0.71 + Required memory (Mbytes): 176.0 + Number of intermediates: 164 + Number of intermediates to be stored: 67 + Length of intermediate file (Mbytes): 214.2 + + ************************ 2025-02-15 10:17:58 ************************* + Executing xmrcc... + + ********************************************************************** + CC(5)(6) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 37 + Number of 2 -fold excitations: 1204 + Number of 3 -fold excitations: 21042 + Number of 4 -fold excitations: 187941 + Number of 5 -fold excitations: 811533 + Total number of configurations: 1021758 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 110.8 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 1374738 + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 165762 + Number of 6 -fold excitations: 1540500 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 155.1825 155.1825 + Integer: 24.4290 + Total: 179.6115 179.6115 + + + ************************ 2025-02-15 10:18:00 ************************* + Executing mrcc... + + ********************************************************************** + CC(5)(6) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 155.2 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 37 + Number of 2-fold excitations: 1204 + Number of 3-fold excitations: 21042 + Number of 4-fold excitations: 187941 + Number of 5-fold excitations: 811533 + Total number of determinants: 1021758 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 110.8 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.353817760197 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00150379 + CPU time [min]: 1.062 Wall time [min]: 0.302 + + Iteration 1 CC energy: -74.48283469 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00019040 + CPU time [min]: 2.034 Wall time [min]: 0.549 + + Iteration 2 CC energy: -74.48283469 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00003662 + CPU time [min]: 3.013 Wall time [min]: 0.798 + + Iteration 3 CC energy: -74.48283457 Energy decrease: 0.00000012 + ====================================================================== + Norm of residual vector: 0.00000703 + CPU time [min]: 3.993 Wall time [min]: 1.047 + + Iteration 4 CC energy: -74.48283461 Energy decrease: 0.00000004 + ====================================================================== + + Iteration has converged in 4 steps. + + Final results: + Total CCSDTQP energy [au]: -74.482834614136 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 1374738 + CPU time [min]: 16.866 Wall time [min]: 4.441 + ====================================================================== + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 165762 + CPU time [min]: 20.187 Wall time [min]: 5.290 + ====================================================================== + Number of 6-fold excitations: 1540500 + + T_2^+ contribution [au]: -0.000000000213 + T_2^+ contribution [au]: 0.000000000064 + T_3^+ contribution [au]: 0.000000000036 + T_1^+ * T_2^+ contribution [au]: 0.000000000001 + T_1^+ * contribution [au]: 0.000000000001 + T_2^+ * f_ai contribution [au]: -0.000000000000 + + CPU time [min]: 20.305 Wall time [min]: 5.320 + + Total CC(5)[6] energy [au]: -74.482834614349 + Total CC(5)(6)/A energy [au]: -74.482834614248 + Total CC(5)(6)/B energy [au]: -74.482834614248 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.018128 2a 2b -> 18a 18b + 0.011896 3a 2b -> 6a 3b + -0.029850 3a 2b -> 11a 3b + 0.010636 3a 2b -> 18a 3b + -0.026134 3a 2b -> 20a 3b + -0.011304 3a 2b -> 18a 15b + -0.025887 3a 2b -> 13a 5b + -0.022809 3a 2b -> 22a 5b + -0.025887 3a 2b -> 14a 4b + -0.022809 3a 2b -> 23a 4b + -0.012781 3a 2b -> 15a 6b + -0.021926 3a 2b -> 15a 18b + 0.011896 4a 2b -> 6a 4b + 0.025053 4a 2b -> 10a 4b + 0.016306 4a 2b -> 11a 4b + 0.010636 4a 2b -> 18a 4b + 0.024267 4a 2b -> 19a 4b + 0.010236 4a 2b -> 20a 4b + -0.011304 4a 2b -> 18a 16b + -0.025887 4a 2b -> 12a 5b + -0.022809 4a 2b -> 21a 5b + -0.025887 4a 2b -> 14a 3b + -0.022809 4a 2b -> 23a 3b + -0.012781 4a 2b -> 16a 6b + -0.021926 4a 2b -> 16a 18b + 0.011896 5a 2b -> 6a 5b + -0.026648 5a 2b -> 10a 5b + 0.013544 5a 2b -> 11a 5b + 0.010636 5a 2b -> 18a 5b + -0.020998 5a 2b -> 19a 5b + 0.015898 5a 2b -> 20a 5b + -0.011304 5a 2b -> 18a 17b + -0.025887 5a 2b -> 12a 4b + -0.022809 5a 2b -> 21a 4b + -0.025887 5a 2b -> 13a 3b + -0.022809 5a 2b -> 22a 3b + -0.012781 5a 2b -> 17a 6b + -0.021926 5a 2b -> 17a 18b + 0.011602 4a 5a -> 10a 12a + 0.010112 4a 5a -> 9a 16a + -0.010112 4a 5a -> 8a 17a + -0.022489 4a 5a -> 16a 17a + 0.013213 4a 5a -> 19a 21a + 0.010112 3a 5a -> 9a 15a + -0.010112 3a 5a -> 7a 17a + -0.022489 3a 5a -> 15a 17a + -0.012269 3a 5a -> 20a 22a + -0.010358 3a 4a -> 11a 14a + 0.010112 3a 4a -> 8a 15a + -0.010112 3a 4a -> 7a 16a + -0.022489 3a 4a -> 15a 16a + -0.010616 3a 4a -> 20a 23a + 0.013385 2a 3a -> 15a 18a + 0.013385 2a 4a -> 16a 18a + 0.013385 2a 5a -> 17a 18a + + ************************ 2025-02-15 10:23:20 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 138 + Number of diagrams in T^7 equations: 20 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 5.9539E+11 + Probable CPU time per iteration step (hours): 5.95 + Required memory (Mbytes): 178.1 + Number of intermediates: 219 + Number of intermediates to be stored: 88 + Length of intermediate file (Mbytes): 556.5 + + ************************ 2025-02-15 10:23:26 ************************* + Executing xmrcc... + + ********************************************************************** + CC(6)(7) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 37 + Number of 2 -fold excitations: 1204 + Number of 3 -fold excitations: 21042 + Number of 4 -fold excitations: 187941 + Number of 5 -fold excitations: 811533 + Number of 6 -fold excitations: 1540500 + Total number of configurations: 2562258 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 278.6 + + ====================================================================== + + Spin case 1 Alpha: 5 Beta: 2 + Number of excitations: 989046 + Number of 7 -fold excitations: 989046 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 226.9749 226.9749 + Integer: 24.6082 + Total: 251.5831 251.5831 + + + ************************ 2025-02-15 10:23:28 ************************* + Executing mrcc... + + ********************************************************************** + CC(6)(7) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 227.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 37 + Number of 2-fold excitations: 1204 + Number of 3-fold excitations: 21042 + Number of 4-fold excitations: 187941 + Number of 5-fold excitations: 811533 + Number of 6-fold excitations: 1540500 + Total number of determinants: 2562258 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 278.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.353817760197 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00009491 + CPU time [min]: 4.868 Wall time [min]: 1.298 + + Iteration 1 CC energy: -74.48283463 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000569 + CPU time [min]: 9.598 Wall time [min]: 2.524 + + Iteration 2 CC energy: -74.48283463 Energy decrease: 2.9220E-09 + ====================================================================== + + Iteration has converged in 2 steps. + + Final results: + Total CC(6) energy [au]: -74.482834631636 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 5 Beta: 2 + Number of excitations: 989046 + CPU time [min]: 71.386 Wall time [min]: 18.476 + ====================================================================== + Number of 7-fold excitations: 989046 + + T_3^+ contribution [au]: -0.000000000000 + T_1^+ * T_2^+ contribution [au]: 0.000000000000 + T_1^+ * contribution [au]: 0.000000000000 + T_2^+ * f_ai contribution [au]: -0.000000000000 + T_2^+ contribution [au]: -0.000000000000 + T_2^+ contribution [au]: -0.000000000000 + + CPU time [min]: 71.580 Wall time [min]: 18.527 + + Total CC(6)[7] energy [au]: -74.482834631636 + Total CC(6)(7)/A energy [au]: -74.482834631636 + Total CC(6)(7)/B energy [au]: -74.482834631636 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.018128 2a 2b -> 18a 18b + 0.011896 3a 2b -> 6a 3b + -0.029850 3a 2b -> 11a 3b + 0.010636 3a 2b -> 18a 3b + -0.026134 3a 2b -> 20a 3b + -0.011304 3a 2b -> 18a 15b + -0.025887 3a 2b -> 13a 5b + -0.022809 3a 2b -> 22a 5b + -0.025887 3a 2b -> 14a 4b + -0.022809 3a 2b -> 23a 4b + -0.012781 3a 2b -> 15a 6b + -0.021926 3a 2b -> 15a 18b + 0.011896 4a 2b -> 6a 4b + 0.025053 4a 2b -> 10a 4b + 0.016306 4a 2b -> 11a 4b + 0.010636 4a 2b -> 18a 4b + 0.024267 4a 2b -> 19a 4b + 0.010236 4a 2b -> 20a 4b + -0.011304 4a 2b -> 18a 16b + -0.025887 4a 2b -> 12a 5b + -0.022809 4a 2b -> 21a 5b + -0.025887 4a 2b -> 14a 3b + -0.022809 4a 2b -> 23a 3b + -0.012781 4a 2b -> 16a 6b + -0.021926 4a 2b -> 16a 18b + 0.011896 5a 2b -> 6a 5b + -0.026648 5a 2b -> 10a 5b + 0.013544 5a 2b -> 11a 5b + 0.010636 5a 2b -> 18a 5b + -0.020998 5a 2b -> 19a 5b + 0.015898 5a 2b -> 20a 5b + -0.011304 5a 2b -> 18a 17b + -0.025887 5a 2b -> 12a 4b + -0.022809 5a 2b -> 21a 4b + -0.025887 5a 2b -> 13a 3b + -0.022809 5a 2b -> 22a 3b + -0.012781 5a 2b -> 17a 6b + -0.021926 5a 2b -> 17a 18b + 0.011602 4a 5a -> 10a 12a + 0.010112 4a 5a -> 9a 16a + -0.010112 4a 5a -> 8a 17a + -0.022489 4a 5a -> 16a 17a + 0.013213 4a 5a -> 19a 21a + 0.010112 3a 5a -> 9a 15a + -0.010112 3a 5a -> 7a 17a + -0.022489 3a 5a -> 15a 17a + -0.012269 3a 5a -> 20a 22a + -0.010358 3a 4a -> 11a 14a + 0.010112 3a 4a -> 8a 15a + -0.010112 3a 4a -> 7a 16a + -0.022489 3a 4a -> 15a 16a + -0.010616 3a 4a -> 20a 23a + 0.013385 2a 3a -> 15a 18a + 0.013385 2a 4a -> 16a 18a + 0.013385 2a 5a -> 17a 18a + + ************************ 2025-02-15 10:42:00 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 141 + Number of diagrams in T^7 equations: 169 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 1.1773E+12 + Probable CPU time per iteration step (hours): 11.77 + Required memory (Mbytes): 5083.5 + Number of intermediates: 244 + Number of intermediates to be stored: 88 + Length of intermediate file (Mbytes): 678.5 + + ************************ 2025-02-15 10:42:33 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 7 ) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 37 + Number of 2 -fold excitations: 1204 + Number of 3 -fold excitations: 21042 + Number of 4 -fold excitations: 187941 + Number of 5 -fold excitations: 811533 + Number of 6 -fold excitations: 1540500 + Number of 7 -fold excitations: 989046 + Total number of configurations: 3551304 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 344.9 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 2102.2008 2102.2008 + Integer: 24.6584 + Total: 2126.8592 2126.8592 + + + ************************ 2025-02-15 10:42:34 ************************* + Executing mrcc... + + ********************************************************************** + CC(7) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 2102.2 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 37 + Number of 2-fold excitations: 1204 + Number of 3-fold excitations: 21042 + Number of 4-fold excitations: 187941 + Number of 5-fold excitations: 811533 + Number of 6-fold excitations: 1540500 + Number of 7-fold excitations: 989046 + Total number of determinants: 3551304 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 344.9 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.353817760197 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00000214 + CPU time [min]: 10.595 Wall time [min]: 3.389 + + Iteration 1 CC energy: -74.48283463 Energy decrease: 8.2221E-10 + ====================================================================== + + Iteration has converged in 1 steps. + + Final results: + Total CC(7) energy [au]: -74.482834632458 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.018128 2a 2b -> 18a 18b + 0.011896 3a 2b -> 6a 3b + -0.029850 3a 2b -> 11a 3b + 0.010636 3a 2b -> 18a 3b + -0.026134 3a 2b -> 20a 3b + -0.011304 3a 2b -> 18a 15b + -0.025887 3a 2b -> 13a 5b + -0.022809 3a 2b -> 22a 5b + -0.025887 3a 2b -> 14a 4b + -0.022809 3a 2b -> 23a 4b + -0.012781 3a 2b -> 15a 6b + -0.021926 3a 2b -> 15a 18b + 0.011896 4a 2b -> 6a 4b + 0.025053 4a 2b -> 10a 4b + 0.016306 4a 2b -> 11a 4b + 0.010636 4a 2b -> 18a 4b + 0.024267 4a 2b -> 19a 4b + 0.010236 4a 2b -> 20a 4b + -0.011304 4a 2b -> 18a 16b + -0.025887 4a 2b -> 12a 5b + -0.022809 4a 2b -> 21a 5b + -0.025887 4a 2b -> 14a 3b + -0.022809 4a 2b -> 23a 3b + -0.012781 4a 2b -> 16a 6b + -0.021926 4a 2b -> 16a 18b + 0.011896 5a 2b -> 6a 5b + -0.026648 5a 2b -> 10a 5b + 0.013544 5a 2b -> 11a 5b + 0.010636 5a 2b -> 18a 5b + -0.020998 5a 2b -> 19a 5b + 0.015898 5a 2b -> 20a 5b + -0.011304 5a 2b -> 18a 17b + -0.025887 5a 2b -> 12a 4b + -0.022809 5a 2b -> 21a 4b + -0.025887 5a 2b -> 13a 3b + -0.022809 5a 2b -> 22a 3b + -0.012781 5a 2b -> 17a 6b + -0.021926 5a 2b -> 17a 18b + 0.011602 4a 5a -> 10a 12a + 0.010112 4a 5a -> 9a 16a + -0.010112 4a 5a -> 8a 17a + -0.022489 4a 5a -> 16a 17a + 0.013213 4a 5a -> 19a 21a + 0.010112 3a 5a -> 9a 15a + -0.010112 3a 5a -> 7a 17a + -0.022489 3a 5a -> 15a 17a + -0.012269 3a 5a -> 20a 22a + -0.010358 3a 4a -> 11a 14a + 0.010112 3a 4a -> 8a 15a + -0.010112 3a 4a -> 7a 16a + -0.022489 3a 4a -> 15a 16a + -0.010616 3a 4a -> 20a 23a + 0.013385 2a 3a -> 15a 18a + 0.013385 2a 4a -> 16a 18a + 0.013385 2a 5a -> 17a 18a + + ************************ 2025-02-15 10:45:58 ************************* + Normal termination of mrcc. + ********************************************************************** +Program finished with exit code 0 at: Sat Feb 15 10:45:58 EST 2025 diff --git a/O+/NR/AE/PySCF-MRCC/aCV2Z/CC7/pyscf.out b/O+/NR/AE/PySCF-MRCC/aCV2Z/CC7/pyscf.out new file mode 100644 index 0000000..34b2f73 --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV2Z/CC7/pyscf.out @@ -0,0 +1,3138 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Cation/+1/AE/aCV2Z/CC-7/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCVDZ-EMSL.gbs', 'O') + }, + charge = 1, + spin = 3, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 4000, +) +mf = mol.UHF().set(conv_tol=1e-15,max_cycle=9999,ddm_tol=1e-14,direct_scf_tol=1e-14,chkfile=name+'.chk',init_guess='atom',irrep_nelec={'Ag': 4, 'B3u':1 , 'B2u':1 ,'B1u':1 }) +mf.kernel() + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) + +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nc31017.narval.calcul.quebec', release='4.18.0-553.34.1.el8_10.x86_64', version='#1 SMP Wed Jan 8 14:44:18 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Sat Feb 8 10:49:40 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 7 +[INPUT] charge = 1 +[INPUT] spin (= nelec alpha-beta = 2S) = 3 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [9 /2 ] 11720 0.00071 -0.00016 + 1759 0.00547 -0.001263 + 400.8 0.027837 -0.006267 + 113.7 0.1048 -0.025716 + 37.03 0.283062 -0.070924 + 13.27 0.448719 -0.165411 + 5.025 0.270952 -0.116955 + 1.013 0.015458 0.557368 + 0.3023 -0.002585 0.572759 +[INPUT] 0 0 [1 /1 ] 8.215 1 +[INPUT] 0 0 [1 /1 ] 0.3023 1 +[INPUT] 0 0 [1 /1 ] 0.07896 1 +[INPUT] 1 0 [1 /1 ] 26.056 1 +[INPUT] 1 0 [4 /1 ] 17.7 0.043018 + 3.854 0.228913 + 1.046 0.508728 + 0.2753 0.460531 +[INPUT] 1 0 [1 /1 ] 0.2753 1 +[INPUT] 1 0 [1 /1 ] 0.06856 1 +[INPUT] 2 0 [1 /1 ] 1.185 1 +[INPUT] 2 0 [1 /1 ] 0.332 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 9 +num. orbitals of irrep B1g = 2 +num. orbitals of irrep B2g = 2 +num. orbitals of irrep B3g = 2 +num. orbitals of irrep B1u = 4 +num. orbitals of irrep B2u = 4 +num. orbitals of irrep B3u = 4 +number of shells = 10 +number of NR pGTOs = 43 +number of NR cGTOs = 27 +basis = {'O': [[0, [11720.0, 0.00071, -0.00016], [1759.0, 0.00547, -0.001263], [400.8, 0.027837, -0.006267], [113.7, 0.1048, -0.025716], [37.03, 0.283062, -0.070924], [13.27, 0.448719, -0.165411], [5.025, 0.270952, -0.116955], [1.013, 0.015458, 0.557368], [0.3023, -0.002585, 0.572759]], [0, [8.215, 1.0]], [0, [0.3023, 1.0]], [0, [0.07896, 1.0]], [1, [26.056, 1.0]], [1, [17.7, 0.043018], [3.854, 0.228913], [1.046, 0.508728], [0.2753, 0.460531]], [1, [0.2753, 1.0]], [1, [0.06856, 1.0]], [2, [1.185, 1.0]], [2, [0.332, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [1.172e+04 1.759e+03 4.008e+02 1.137e+02 3.703e+01 1.327e+01 5.025e+00 + 1.013e+00 3.023e-01] +bas 1, expnt(s) = [8.215] +bas 2, expnt(s) = [0.3023] +bas 3, expnt(s) = [0.07896] +bas 4, expnt(s) = [26.056] +bas 5, expnt(s) = [17.7 3.854 1.046 0.2753] +bas 6, expnt(s) = [0.2753] +bas 7, expnt(s) = [0.06856] +bas 8, expnt(s) = [1.185] +bas 9, expnt(s) = [0.332] +CPU time: 0.93 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 9 2 0 24 33 0] + [ 0 0 1 1 0 51 52 0] + [ 0 0 1 1 0 53 54 0] + [ 0 0 1 1 0 55 56 0] + [ 0 1 1 1 0 57 58 0] + [ 0 1 4 1 0 59 63 0] + [ 0 1 1 1 0 67 68 0] + [ 0 1 1 1 0 69 70 0] + [ 0 2 1 1 0 71 72 0] + [ 0 2 1 1 0 73 74 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 1.17200000e+04 1.75900000e+03 4.00800000e+02 1.13700000e+02 + 3.70300000e+01 1.32700000e+01 5.02500000e+00 1.01300000e+00 + 3.02300000e-01 2.02054829e+00 3.75363365e+00 6.29989616e+00 + 9.21927582e+00 1.07352468e+01 7.88211612e+00 2.29752152e+00 + 3.94344297e-02 -2.66259024e-03 -4.55334710e-01 -8.66698003e-01 + -1.41830798e+00 -2.26224080e+00 -2.68982218e+00 -2.90557871e+00 + -9.91712777e-01 1.42188405e+00 5.89950534e-01 8.21500000e+00 + 1.22594419e+01 3.02300000e-01 1.03001520e+00 7.89600000e-02 + 3.76331333e-01 2.60560000e+01 1.71739057e+02 1.77000000e+01 + 3.85400000e+00 1.04600000e+00 2.75300000e-01 4.55618253e+00 + 3.60615518e+00 1.56994545e+00 2.67917418e-01 2.75300000e-01 + 5.81757722e-01 6.85600000e-02 1.02346478e-01 1.18500000e+00 + 3.51185438e+00 3.32000000e-01 3.78896883e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-15 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-14 +SCF max_cycles = 9999 +direct_scf = True +direct_scf_tol = 1e-14 +chkfile to save SCF result = out.chk +max_memory 4000 MB (current use 90 MB) +number electrons alpha = 5 beta = 2 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g +cond(S) = 97.82394776871499 +Set gradient conv threshold to 3.16228e-08 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = AtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmpyp0i33l7 +max_memory 4000 MB (current use 91 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.99849383326443 +E1 = -103.0877330136882 E_coul = 28.82155323081698 +init E= -74.2661797828712 +l = 0 e_0 = -20.694506 +l = 0 e_1 = -1.26173771 +l = 0 e_2 = 0.18572579 +l = 0 e_3 = 1.66568026 +l = 0 e_4 = 34.1456193 +l = 1 e_0 = -0.387001034 +l = 1 e_1 = 0.197431199 +l = 1 e_2 = 1.31540275 +l = 1 e_3 = 39.1412746 +l = 2 e_0 = 0.955809337 +l = 2 e_1 = 3.48489432 + CPU time for initialize scf 0.06 sec, wall time 0.10 sec +l = 0 e_0 = -20.694506 +l = 0 e_1 = -1.26173771 +l = 0 e_2 = 0.18572579 +l = 0 e_3 = 1.66568026 +l = 0 e_4 = 34.1456193 +l = 1 e_0 = -0.387001034 +l = 1 e_1 = 0.197431199 +l = 1 e_2 = 1.31540275 +l = 1 e_3 = 39.1412746 +l = 2 e_0 = 0.955809337 +l = 2 e_1 = 3.48489432 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.2751425475385 E_coul = 27.99811273891946 +cycle= 1 E= -74.277029808619 delta_E= -0.0109 |g|= 0 |ddm|= 0.175 + CPU time for cycle= 1 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=0.142689 +diis-c [-0.02036027 1. ] +l = 0 e_0 = -20.8970227 +l = 0 e_1 = -1.3407807 +l = 0 e_2 = 0.177273299 +l = 0 e_3 = 1.60906976 +l = 0 e_4 = 33.9562588 +l = 1 e_0 = -0.451601849 +l = 1 e_1 = 0.192312685 +l = 1 e_2 = 1.26417908 +l = 1 e_3 = 38.9403136 +l = 2 e_0 = 0.935337606 +l = 2 e_1 = 3.41756011 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.7032659626179 E_coul = 28.424573474696263 +cycle= 2 E= -74.2786924879216 delta_E= -0.00166 |g|= 0 |ddm|= 0.16 + CPU time for cycle= 2 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=0.0620619 +diis-c [-2.79135051e-04 2.96660493e-01 7.03339507e-01] +l = 0 e_0 = -20.8233487 +l = 0 e_1 = -1.31432331 +l = 0 e_2 = 0.180331363 +l = 0 e_3 = 1.62843226 +l = 0 e_4 = 34.0247384 +l = 1 e_0 = -0.426519977 +l = 1 e_1 = 0.194513278 +l = 1 e_2 = 1.28404637 +l = 1 e_3 = 39.0133065 +l = 2 e_0 = 0.943418329 +l = 2 e_1 = 3.44313532 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.55541307735501 E_coul = 28.27622482472012 +cycle= 3 E= -74.2791882526349 delta_E= -0.000496 |g|= 0 |ddm|= 0.0308 + CPU time for cycle= 3 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=0.00609163 +diis-c [-3.88616457e-07 -1.01163101e-01 -1.33189877e-01 1.23435298e+00] +l = 0 e_0 = -20.8264324 +l = 0 e_1 = -1.31628525 +l = 0 e_2 = 0.180113718 +l = 0 e_3 = 1.62718469 +l = 0 e_4 = 34.0217637 +l = 1 e_0 = -0.427268648 +l = 1 e_1 = 0.194467738 +l = 1 e_2 = 1.28343948 +l = 1 e_3 = 39.010305 +l = 2 e_0 = 0.943124686 +l = 2 e_1 = 3.44220417 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.5627420427112 E_coul = 28.28354976613739 +cycle= 4 E= -74.2791922765738 delta_E= -4.02e-06 |g|= 0 |ddm|= 0.00921 + CPU time for cycle= 4 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=0.000207609 +diis-c [-4.53582420e-09 5.07033698e-03 8.69601381e-03 -7.80638000e-02 + 1.06429745e+00] +l = 0 e_0 = -20.8265768 +l = 0 e_1 = -1.31638138 +l = 0 e_2 = 0.180081724 +l = 0 e_3 = 1.62709456 +l = 0 e_4 = 34.0216206 +l = 1 e_0 = -0.427344939 +l = 1 e_1 = 0.194451665 +l = 1 e_2 = 1.283358 +l = 1 e_3 = 39.0101649 +l = 2 e_0 = 0.943071804 +l = 2 e_1 = 3.44210067 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56305357324446 E_coul = 28.283861291201493 +cycle= 5 E= -74.279192282043 delta_E= -5.47e-09 |g|= 0 |ddm|= 0.000224 + CPU time for cycle= 5 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=9.68985e-06 +diis-c [-1.40020169e-11 1.02084328e-04 -6.20006445e-05 1.63008064e-04 + -1.19749663e-01 1.11954657e+00] +l = 0 e_0 = -20.8265803 +l = 0 e_1 = -1.31638725 +l = 0 e_2 = 0.18007962 +l = 0 e_3 = 1.62709052 +l = 0 e_4 = 34.0216166 +l = 1 e_0 = -0.427349425 +l = 1 e_1 = 0.194450931 +l = 1 e_2 = 1.28335419 +l = 1 e_3 = 39.0101611 +l = 2 e_0 = 0.943067986 +l = 2 e_1 = 3.44209533 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304315362713 E_coul = 28.283850871546242 +cycle= 6 E= -74.2791922820809 delta_E= -3.79e-11 |g|= 0 |ddm|= 1.13e-05 + CPU time for cycle= 6 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=1.40447e-06 +diis-c [-8.05075471e-14 -1.82173419e-05 8.28801259e-07 1.08519030e-04 + 5.27900332e-03 -9.97209061e-02 1.09435077e+00] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638801 +l = 0 e_2 = 0.180079462 +l = 0 e_3 = 1.62708994 +l = 0 e_4 = 34.0216153 +l = 1 e_0 = -0.427350062 +l = 1 e_1 = 0.194450854 +l = 1 e_2 = 1.28335366 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067649 +l = 2 e_1 = 3.44209461 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304522738151 E_coul = 28.283852945300367 +cycle= 7 E= -74.2791922820811 delta_E= -2.56e-13 |g|= 0 |ddm|= 1.61e-06 + CPU time for cycle= 7 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=4.72841e-08 +diis-c [-3.86404618e-17 1.89905121e-06 5.36757685e-07 -1.33173504e-05 + -1.03756271e-05 7.91057085e-03 -1.25141626e-01 1.11725231e+00] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.5630451885352 E_coul = 28.28385290645403 +cycle= 8 E= -74.2791922820812 delta_E= -2.84e-14 |g|= 0 |ddm|= 2.98e-08 + CPU time for cycle= 8 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=4.44581e-10 +Linear dependence found in DIIS error vectors. +diis-c [-1.58972239e-16 8.52495306e-07 2.64506384e-07 -6.11785384e-06 + 1.49249290e-06 3.44605079e-03 -5.53081775e-02 4.93673796e-01 + 5.58191839e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518816255 E_coul = 28.283852906081275 +cycle= 9 E= -74.2791922820813 delta_E= -9.95e-14 |g|= 0 |ddm|= 2.34e-10 + CPU time for cycle= 9 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=2.13524e-10 +Linear dependence found in DIIS error vectors. +diis-c [-9.08967175e-16 3.56007053e-01 -5.00794814e-07 2.52443131e-06 + 5.86397735e-06 1.81841531e-03 -3.19450803e-02 3.18226813e-01 + 3.55884912e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.5630451870408 E_coul = 28.283852904959645 +cycle= 10 E= -74.2791922820812 delta_E= 1.14e-13 |g|= 0 |ddm|= 2.66e-10 + CPU time for cycle= 10 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=4.58376e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.14554728e-16 2.57147807e-01 2.57135859e-01 3.37059346e-08 + 1.18888820e-04 -8.34142749e-05 -1.23411272e-02 2.40970946e-01 + 2.57051007e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518850347 E_coul = 28.283852906422272 +cycle= 11 E= -74.2791922820812 delta_E= -4.26e-14 |g|= 0 |ddm|= 7.44e-10 + CPU time for cycle= 11 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=6.29373e-10 +Linear dependence found in DIIS error vectors. +diis-c [-6.19504964e-17 2.04875200e-01 2.04858732e-01 2.04808826e-01 + 1.07437764e-04 -7.16723893e-05 -1.16177711e-02 1.92234040e-01 + 2.04805207e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518830909 E_coul = 28.283852906227956 +cycle= 12 E= -74.2791922820811 delta_E= 5.68e-14 |g|= 0 |ddm|= 1.69e-10 + CPU time for cycle= 12 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=4.08868e-10 +Linear dependence found in DIIS error vectors. +diis-c [-9.55793226e-16 1.65991686e-01 1.65934855e-01 1.66026453e-01 + 1.66017908e-01 1.82281923e-04 1.80331421e-03 1.68052582e-01 + 1.65990920e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518577868 E_coul = 28.283852903697596 +cycle= 13 E= -74.2791922820811 delta_E= 5.68e-14 |g|= 0 |ddm|= 8.44e-10 + CPU time for cycle= 13 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=1.48872e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.23930833e-16 1.42228053e-01 1.42186506e-01 1.42265745e-01 + 1.42256755e-01 1.42132323e-01 2.25587900e-03 1.44450823e-01 + 1.42223916e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518700648 E_coul = 28.283852904925453 +cycle= 14 E= -74.279192282081 delta_E= 5.68e-14 |g|= 0 |ddm|= 7.66e-10 + CPU time for cycle= 14 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=1.15321e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.1157153e-16 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518473763 E_coul = 28.283852902656555 +cycle= 15 E= -74.2791922820811 delta_E= -5.68e-14 |g|= 0 |ddm|= 3.37e-10 + CPU time for cycle= 15 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=1.46502e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.563045188094 E_coul = 28.283852906012907 +cycle= 16 E= -74.2791922820811 delta_E= 0 |g|= 0 |ddm|= 6.11e-10 + CPU time for cycle= 16 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=1.87902e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518810919 E_coul = 28.283852906028073 +cycle= 17 E= -74.2791922820811 delta_E= -2.84e-14 |g|= 0 |ddm|= 2.18e-11 + CPU time for cycle= 17 0.01 sec, wall time 0.00 sec +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518767537 E_coul = 28.283852905594298 +Extra cycle E= -74.2791922820811 delta_E= 4.26e-14 |g|= 0 |ddm|= 2.18e-11 + CPU time for scf_cycle 0.27 sec, wall time 0.15 sec + CPU time for SCF 0.27 sec, wall time 0.15 sec +Atomic HF for atom O converged. SCF energy = -74.2791922820811 + +Atom O, E = -74.2791922821 +Nelec from initial guess = (np.float64(3.9999999999999987), np.float64(3.9999999999999987)) +E1 = -102.56304518767537 Ecoul = 28.283852905594298 +init E= -74.2791922820811 + CPU time for initialize scf 0.34 sec, wall time 0.19 sec +alpha HOMO (B2u) = -0.42735004812915 LUMO (Ag) = 0.180079467312182 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.31638798759764 LUMO = 0.180079467312182 + mo_energy = [-20.8265816 -1.31638799 0.18007947 0.94306766 0.94306766 + 1.62708995 3.44209463 3.44209463 34.02161536] +alpha-B1g nocc = 0 + mo_energy = [0.94306766 3.44209463] +alpha-B2g nocc = 0 + mo_energy = [0.94306766 3.44209463] +alpha-B3g nocc = 0 + mo_energy = [0.94306766 3.44209463] +alpha-B1u nocc = 1 HOMO = -0.427350048129151 LUMO = 0.194450855874204 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +alpha-B2u nocc = 1 HOMO = -0.42735004812915 LUMO = 0.194450855874205 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +alpha-B3u nocc = 1 HOMO = -0.427350048129153 LUMO = 0.194450855874205 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +beta-Ag nocc = 2 HOMO = -1.31638798759764 LUMO = 0.180079467312182 + mo_energy = [-20.8265816 -1.31638799 0.18007947 0.94306766 0.94306766 + 1.62708995 3.44209463 3.44209463 34.02161536] +beta-B1g nocc = 0 + mo_energy = [0.94306766 3.44209463] +beta-B2g nocc = 0 + mo_energy = [0.94306766 3.44209463] +beta-B3g nocc = 0 + mo_energy = [0.94306766 3.44209463] +beta-B1u nocc = 0 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +beta-B2u nocc = 0 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +beta-B3u nocc = 0 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +multiplicity = 3.75 2S+1 = 4 +E1 = -96.41231991990301 Ecoul = 22.21839898107536 +cycle= 1 E= -74.1939209388277 delta_E= 0.0853 |g|= 0.537 |ddm|= 0.604 + CPU time for cycle= 1 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=0.75936 +diis-c [-0.57662793 1. ] +alpha HOMO (B2u) = -1.4666753036744 LUMO (Ag) = -0.148400232483643 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.23665473712334 LUMO = -0.148400232483643 + mo_energy = [-21.90970212 -2.23665474 -0.14840023 0.44459067 0.44459067 + 1.00235036 2.6804656 2.6804656 32.98652074] +alpha-B1g nocc = 0 + mo_energy = [0.44459067 2.6804656 ] +alpha-B2g nocc = 0 + mo_energy = [0.44459067 2.6804656 ] +alpha-B3g nocc = 0 + mo_energy = [0.44459067 2.6804656 ] +alpha-B1u nocc = 1 HOMO = -1.4666753036744 LUMO = -0.0814252515826926 + mo_energy = [-1.4666753 -0.08142525 0.66987874 37.94971281] +alpha-B2u nocc = 1 HOMO = -1.4666753036744 LUMO = -0.0814252515826926 + mo_energy = [-1.4666753 -0.08142525 0.66987874 37.94971281] +alpha-B3u nocc = 1 HOMO = -1.4666753036744 LUMO = -0.0814252515826924 + mo_energy = [-1.4666753 -0.08142525 0.66987874 37.94971281] +beta-Ag nocc = 2 HOMO = -1.77270308960049 LUMO = -0.112147331723812 + mo_energy = [-21.81447351 -1.77270309 -0.11214733 0.54484405 0.54484405 + 1.11113248 2.86438566 2.86438566 33.05327654] +beta-B1g nocc = 0 + mo_energy = [0.54484405 2.86438566] +beta-B2g nocc = 0 + mo_energy = [0.54484405 2.86438566] +beta-B3g nocc = 0 + mo_energy = [0.54484405 2.86438566] +beta-B1u nocc = 0 + mo_energy = [-0.58326674 -0.05273359 0.80580039 38.01761019] +beta-B2u nocc = 0 + mo_energy = [-0.58326674 -0.05273359 0.80580039 38.01761019] +beta-B3u nocc = 0 + mo_energy = [-0.58326674 -0.05273359 0.80580039 38.01761019] +multiplicity = 3.7503816 2S+1 = 4.0001908 +E1 = -98.50193009250123 Ecoul = 24.153895082488667 +cycle= 2 E= -74.3480350100126 delta_E= -0.154 |g|= 0.127 |ddm|= 0.402 + CPU time for cycle= 2 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=0.18021 +diis-c [-0.02782844 0.08426649 0.91573351] +alpha HOMO (B2u) = -1.32784791586383 LUMO (Ag) = -0.121223080431714 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07751227954798 LUMO = -0.121223080431714 + mo_energy = [-21.43041524 -2.07751228 -0.12122308 0.50906586 0.50906586 + 1.11377037 2.8267352 2.8267352 33.43521011] +alpha-B1g nocc = 0 + mo_energy = [0.50906586 2.8267352 ] +alpha-B2g nocc = 0 + mo_energy = [0.50906586 2.8267352 ] +alpha-B3g nocc = 0 + mo_energy = [0.50906586 2.8267352 ] +alpha-B1u nocc = 1 HOMO = -1.32784791586383 LUMO = -0.0668816251643551 + mo_energy = [-1.32784792 -0.06688163 0.76364067 38.42692811] +alpha-B2u nocc = 1 HOMO = -1.32784791586383 LUMO = -0.066881625164355 + mo_energy = [-1.32784792 -0.06688163 0.76364067 38.42692811] +alpha-B3u nocc = 1 HOMO = -1.32784791586383 LUMO = -0.0668816251643552 + mo_energy = [-1.32784792 -0.06688163 0.76364067 38.42692811] +beta-Ag nocc = 2 HOMO = -1.56435245702623 LUMO = -0.096592883475945 + mo_energy = [-21.30537641 -1.56435246 -0.09659288 0.58423395 0.58423395 + 1.23826376 3.04175952 3.04175952 33.52198437] +beta-B1g nocc = 0 + mo_energy = [0.58423395 3.04175952] +beta-B2g nocc = 0 + mo_energy = [0.58423395 3.04175952] +beta-B3g nocc = 0 + mo_energy = [0.58423395 3.04175952] +beta-B1u nocc = 0 + mo_energy = [-3.95656763e-01 -2.96047226e-02 9.54379540e-01 3.85175369e+01] +beta-B2u nocc = 0 + mo_energy = [-3.95656763e-01 -2.96047226e-02 9.54379540e-01 3.85175369e+01] +beta-B3u nocc = 0 + mo_energy = [-3.95656763e-01 -2.96047226e-02 9.54379540e-01 3.85175369e+01] +multiplicity = 3.7526614 2S+1 = 4.0013305 +E1 = -98.39362720331283 Ecoul = 24.04052455317206 +cycle= 3 E= -74.3531026501408 delta_E= -0.00507 |g|= 0.0315 |ddm|= 0.223 + CPU time for cycle= 3 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=0.0445818 +diis-c [-9.12727051e-04 -2.89692725e-02 -2.16553026e-01 1.24552230e+00] +alpha HOMO (B1u) = -1.32664884317337 LUMO (Ag) = -0.117781561842134 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07167345173087 LUMO = -0.117781561842134 + mo_energy = [-21.41339232 -2.07167345 -0.11778156 0.51639791 0.51639791 + 1.12110633 2.83451649 2.83451649 33.45196054] +alpha-B1g nocc = 0 + mo_energy = [0.51639791 2.83451649] +alpha-B2g nocc = 0 + mo_energy = [0.51639791 2.83451649] +alpha-B3g nocc = 0 + mo_energy = [0.51639791 2.83451649] +alpha-B1u nocc = 1 HOMO = -1.32664884317337 LUMO = -0.0654717988181303 + mo_energy = [-1.32664884 -0.0654718 0.7685895 38.44425172] +alpha-B2u nocc = 1 HOMO = -1.32664884317337 LUMO = -0.0654717988181302 + mo_energy = [-1.32664884 -0.0654718 0.7685895 38.44425172] +alpha-B3u nocc = 1 HOMO = -1.32664884317337 LUMO = -0.0654717988181306 + mo_energy = [-1.32664884 -0.0654718 0.7685895 38.44425172] +beta-Ag nocc = 2 HOMO = -1.53836658788616 LUMO = -0.0937735267884524 + mo_energy = [-21.28201884 -1.53836659 -0.09377353 0.58672772 0.58672772 + 1.25530273 3.05580794 3.05580794 33.54609814] +beta-B1g nocc = 0 + mo_energy = [0.58672772 3.05580794] +beta-B2g nocc = 0 + mo_energy = [0.58672772 3.05580794] +beta-B3g nocc = 0 + mo_energy = [0.58672772 3.05580794] +beta-B1u nocc = 0 + mo_energy = [-3.84025980e-01 -2.69239921e-02 9.66695388e-01 3.85383800e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84025980e-01 -2.69239921e-02 9.66695388e-01 3.85383800e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84025980e-01 -2.69239921e-02 9.66695388e-01 3.85383800e+01] +multiplicity = 3.7546883 2S+1 = 4.0023435 +E1 = -98.40844971271666 Ecoul = 24.054657050404415 +cycle= 4 E= -74.3537926623122 delta_E= -0.00069 |g|= 0.00609 |ddm|= 0.0829 + CPU time for cycle= 4 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=0.00861084 +diis-c [-1.34772563e-05 7.67518309e-04 2.96671735e-02 -3.01282664e-01 + 1.27084797e+00] +alpha HOMO (B2u) = -1.32854476074732 LUMO (Ag) = -0.118008675071838 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07366469350594 LUMO = -0.118008675071838 + mo_energy = [-21.41617751 -2.07366469 -0.11800868 0.51645788 0.51645788 + 1.11999847 2.83300433 2.83300433 33.44937195] +alpha-B1g nocc = 0 + mo_energy = [0.51645788 2.83300433] +alpha-B2g nocc = 0 + mo_energy = [0.51645788 2.83300433] +alpha-B3g nocc = 0 + mo_energy = [0.51645788 2.83300433] +alpha-B1u nocc = 1 HOMO = -1.32854476074732 LUMO = -0.0657833726232563 + mo_energy = [-1.32854476 -0.06578337 0.76733289 38.44234874] +alpha-B2u nocc = 1 HOMO = -1.32854476074732 LUMO = -0.0657833726232567 + mo_energy = [-1.32854476 -0.06578337 0.76733289 38.44234874] +alpha-B3u nocc = 1 HOMO = -1.32854476074732 LUMO = -0.0657833726232568 + mo_energy = [-1.32854476 -0.06578337 0.76733289 38.44234874] +beta-Ag nocc = 2 HOMO = -1.53591827548608 LUMO = -0.0935907983651919 + mo_energy = [-21.28199823 -1.53591828 -0.0935908 0.5859068 0.5859068 + 1.25627257 3.05506271 3.05506271 33.54625668] +beta-B1g nocc = 0 + mo_energy = [0.5859068 3.05506271] +beta-B2g nocc = 0 + mo_energy = [0.5859068 3.05506271] +beta-B3g nocc = 0 + mo_energy = [0.5859068 3.05506271] +beta-B1u nocc = 0 + mo_energy = [-3.84858475e-01 -2.69080684e-02 9.66414261e-01 3.85375749e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84858475e-01 -2.69080684e-02 9.66414261e-01 3.85375749e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84858475e-01 -2.69080684e-02 9.66414261e-01 3.85375749e+01] +multiplicity = 3.7552762 2S+1 = 4.0026372 +E1 = -98.41494416010241 Ecoul = 24.06112653291075 +cycle= 5 E= -74.3538176271917 delta_E= -2.5e-05 |g|= 0.000484 |ddm|= 0.0162 + CPU time for cycle= 5 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=0.000684815 +diis-c [-3.11997486e-08 2.14416035e-04 -3.77325443e-03 4.51461002e-02 + -2.41352193e-01 1.19976493e+00] +alpha HOMO (B3u) = -1.32854067482599 LUMO (Ag) = -0.118052977181677 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07377477916661 LUMO = -0.118052977181677 + mo_energy = [-21.41605135 -2.07377478 -0.11805298 0.51644654 0.51644654 + 1.11993896 2.8330041 2.8330041 33.44946037] +alpha-B1g nocc = 0 + mo_energy = [0.51644654 2.8330041 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644654 2.8330041 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644654 2.8330041 ] +alpha-B1u nocc = 1 HOMO = -1.328540674826 LUMO = -0.0657919691430931 + mo_energy = [-1.32854067 -0.06579197 0.76732305 38.44256703] +alpha-B2u nocc = 1 HOMO = -1.32854067482599 LUMO = -0.0657919691430924 + mo_energy = [-1.32854067 -0.06579197 0.76732305 38.44256703] +alpha-B3u nocc = 1 HOMO = -1.32854067482599 LUMO = -0.0657919691430928 + mo_energy = [-1.32854067 -0.06579197 0.76732305 38.44256703] +beta-Ag nocc = 2 HOMO = -1.53574375449228 LUMO = -0.0935821530652321 + mo_energy = [-21.2816052 -1.53574375 -0.09358215 0.58585317 0.58585317 + 1.25635522 3.05508816 3.05508816 33.54661642] +beta-B1g nocc = 0 + mo_energy = [0.58585317 3.05508816] +beta-B2g nocc = 0 + mo_energy = [0.58585317 3.05508816] +beta-B3g nocc = 0 + mo_energy = [0.58585317 3.05508816] +beta-B1u nocc = 0 + mo_energy = [-3.84837979e-01 -2.68913415e-02 9.66477136e-01 3.85378522e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84837979e-01 -2.68913415e-02 9.66477136e-01 3.85378522e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84837979e-01 -2.68913415e-02 9.66477136e-01 3.85378522e+01] +multiplicity = 3.7553148 2S+1 = 4.0026565 +E1 = -98.41485111196485 Ecoul = 24.06103335196123 +cycle= 6 E= -74.3538177600036 delta_E= -1.33e-07 |g|= 2e-05 |ddm|= 0.000878 + CPU time for cycle= 6 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82389e-05 +diis-c [-1.47651105e-10 -2.01434018e-05 4.58967505e-04 -5.51137395e-03 + 3.00823919e-02 -1.69441309e-01 1.14443147e+00] +alpha HOMO (B3u) = -1.3285417760721 LUMO (Ag) = -0.11805266581017 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378408634506 LUMO = -0.11805266581017 + mo_energy = [-21.41604722 -2.07378409 -0.11805267 0.51644738 0.51644738 + 1.11993644 2.83300672 2.83300672 33.44946206] +alpha-B1g nocc = 0 + mo_energy = [0.51644738 2.83300672] +alpha-B2g nocc = 0 + mo_energy = [0.51644738 2.83300672] +alpha-B3g nocc = 0 + mo_energy = [0.51644738 2.83300672] +alpha-B1u nocc = 1 HOMO = -1.3285417760721 LUMO = -0.0657898304332806 + mo_energy = [-1.32854178 -0.06578983 0.76732808 38.44257141] +alpha-B2u nocc = 1 HOMO = -1.3285417760721 LUMO = -0.0657898304332809 + mo_energy = [-1.32854178 -0.06578983 0.76732808 38.44257141] +alpha-B3u nocc = 1 HOMO = -1.3285417760721 LUMO = -0.06578983043328 + mo_energy = [-1.32854178 -0.06578983 0.76732808 38.44257141] +beta-Ag nocc = 2 HOMO = -1.53574036261761 LUMO = -0.0935809468428513 + mo_energy = [-21.28160315 -1.53574036 -0.09358095 0.58585448 0.58585448 + 1.25635854 3.05509129 3.05509129 33.54661955] +beta-B1g nocc = 0 + mo_energy = [0.58585448 3.05509129] +beta-B2g nocc = 0 + mo_energy = [0.58585448 3.05509129] +beta-B3g nocc = 0 + mo_energy = [0.58585448 3.05509129] +beta-B1u nocc = 0 + mo_energy = [-3.84835589e-01 -2.68907479e-02 9.66479404e-01 3.85378556e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835589e-01 -2.68907479e-02 9.66479404e-01 3.85378556e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835589e-01 -2.68907479e-02 9.66479404e-01 3.85378556e+01] +multiplicity = 3.7553158 2S+1 = 4.002657 +E1 = -98.41483061895883 Ecoul = 24.0610128587633 +cycle= 7 E= -74.3538177601955 delta_E= -1.92e-10 |g|= 1.67e-06 |ddm|= 4.8e-05 + CPU time for cycle= 7 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=2.36226e-06 +diis-c [-1.22144258e-12 8.38063255e-07 -6.06115782e-05 7.52133679e-04 + -4.04701021e-03 2.27308976e-02 -1.80340327e-01 1.16096408e+00] +alpha HOMO (B2u) = -1.32854147225415 LUMO (Ag) = -0.11805288958653 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378489138143 LUMO = -0.11805288958653 + mo_energy = [-21.41604846 -2.07378489 -0.11805289 0.51644721 0.51644721 + 1.11993572 2.83300634 2.83300634 33.44946082] +alpha-B1g nocc = 0 + mo_energy = [0.51644721 2.83300634] +alpha-B2g nocc = 0 + mo_energy = [0.51644721 2.83300634] +alpha-B3g nocc = 0 + mo_energy = [0.51644721 2.83300634] +alpha-B1u nocc = 1 HOMO = -1.32854147225415 LUMO = -0.0657900222576362 + mo_energy = [-1.32854147 -0.06579002 0.76732772 38.44257037] +alpha-B2u nocc = 1 HOMO = -1.32854147225415 LUMO = -0.0657900222576359 + mo_energy = [-1.32854147 -0.06579002 0.76732772 38.44257037] +alpha-B3u nocc = 1 HOMO = -1.32854147225416 LUMO = -0.0657900222576366 + mo_energy = [-1.32854147 -0.06579002 0.76732772 38.44257037] +beta-Ag nocc = 2 HOMO = -1.5357409484906 LUMO = -0.0935810831882264 + mo_energy = [-21.28160405 -1.53574095 -0.09358108 0.58585435 0.58585435 + 1.25635812 3.05509078 3.05509078 33.54661871] +beta-B1g nocc = 0 + mo_energy = [0.58585435 3.05509078] +beta-B2g nocc = 0 + mo_energy = [0.58585435 3.05509078] +beta-B3g nocc = 0 + mo_energy = [0.58585435 3.05509078] +beta-B1u nocc = 0 + mo_energy = [-3.84836010e-01 -2.68908603e-02 9.66478966e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84836010e-01 -2.68908603e-02 9.66478966e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84836010e-01 -2.68908603e-02 9.66478966e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.4148332045464 Ecoul = 24.061015444349465 +cycle= 8 E= -74.3538177601969 delta_E= -1.39e-12 |g|= 1.03e-07 |ddm|= 3.26e-06 + CPU time for cycle= 8 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.44965e-07 +diis-c [-4.82869263e-16 9.56085586e-08 4.05882515e-06 -5.22439030e-05 + 2.80897734e-04 -1.52958672e-03 1.38104700e-02 -1.26375075e-01 + 1.11386138e+00] +alpha HOMO (B3u) = -1.32854143469394 LUMO (Ag) = -0.118052869023536 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378485978784 LUMO = -0.118052869023536 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946089] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143469394 LUMO = -0.0657900049869969 + mo_energy = [-1.32854143 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143469394 LUMO = -0.0657900049869965 + mo_energy = [-1.32854143 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143469394 LUMO = -0.0657900049869968 + mo_energy = [-1.32854143 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092316581 LUMO = -0.093581069621319 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635817 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479010e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479010e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479010e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.4148330808062 Ecoul = 24.061015320609272 +cycle= 9 E= -74.3538177601969 delta_E= 0 |g|= 2.29e-09 |ddm|= 6.28e-08 + CPU time for cycle= 9 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23772e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.37647155e-15 5.61411058e-01 2.44617876e-06 -3.14133252e-05 + 1.70461405e-04 -9.33922701e-04 7.62753396e-03 -5.97638792e-02 + 4.91517716e-01] +alpha HOMO (B1u) = -1.32854143424352 LUMO (Ag) = -0.118052868357757 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378485842046 LUMO = -0.118052868357757 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946089] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143424352 LUMO = -0.065790004378005 + mo_energy = [-1.32854143 -0.06579 0.76732778 38.44257047] +alpha-B2u nocc = 1 HOMO = -1.32854143424352 LUMO = -0.0657900043780043 + mo_energy = [-1.32854143 -0.06579 0.76732778 38.44257047] +alpha-B3u nocc = 1 HOMO = -1.32854143424352 LUMO = -0.0657900043780048 + mo_energy = [-1.32854143 -0.06579 0.76732778 38.44257047] +beta-Ag nocc = 2 HOMO = -1.53574091916015 LUMO = -0.0935810694838243 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635817 3.05509085 3.05509085 33.54661881] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835953e-01 -2.68908512e-02 9.66479012e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835953e-01 -2.68908512e-02 9.66479012e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835953e-01 -2.68908512e-02 9.66479012e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483307581328 Ecoul = 24.061015315616356 +cycle= 10 E= -74.3538177601969 delta_E= 1.42e-14 |g|= 2.26e-09 |ddm|= 3.64e-09 + CPU time for cycle= 10 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20121e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.84598363e-16 3.45483400e-01 3.45251543e-01 -1.98105087e-06 + 1.48510248e-05 -8.26309530e-05 1.00965358e-03 -1.80019112e-02 + 3.26327076e-01] +alpha HOMO (B2u) = -1.32854143300375 LUMO (Ag) = -0.118052868520063 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378485752271 LUMO = -0.118052868520063 + mo_energy = [-21.41604838 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.83300641 2.83300641 33.44946089] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.83300641] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.83300641] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.83300641] +alpha-B1u nocc = 1 HOMO = -1.32854143300376 LUMO = -0.0657900045983768 + mo_energy = [-1.32854143 -0.06579 0.76732778 38.44257047] +alpha-B2u nocc = 1 HOMO = -1.32854143300375 LUMO = -0.0657900045983763 + mo_energy = [-1.32854143 -0.06579 0.76732778 38.44257047] +alpha-B3u nocc = 1 HOMO = -1.32854143300376 LUMO = -0.0657900045983768 + mo_energy = [-1.32854143 -0.06579 0.76732778 38.44257047] +beta-Ag nocc = 2 HOMO = -1.53574091742439 LUMO = -0.0935810697064002 + mo_energy = [-21.28160394 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635817 3.05509085 3.05509085 33.54661881] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835952e-01 -2.68908511e-02 9.66479013e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835952e-01 -2.68908511e-02 9.66479013e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835952e-01 -2.68908511e-02 9.66479013e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.414833077969 Ecoul = 24.06101531777201 +cycle= 11 E= -74.353817760197 delta_E= -7.11e-14 |g|= 2.7e-09 |ddm|= 1.84e-09 + CPU time for cycle= 11 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=3.82129e-09 +Linear dependence found in DIIS error vectors. +diis-c [-6.54109501e-17 3.32211625e-01 3.35711862e-01 3.32046864e-01 + -7.58748461e-08 -1.54008102e-06 6.01197217e-05 -6.35969123e-04 + 6.07115399e-04] +alpha HOMO (B3u) = -1.32854143636273 LUMO (Ag) = -0.118052868825359 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486117391 LUMO = -0.118052868825359 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143636273 LUMO = -0.0657900047444454 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143636273 LUMO = -0.065790004744445 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143636273 LUMO = -0.0657900047444454 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049016 LUMO = -0.0935810699993905 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308079066 Ecoul = 24.061015320593665 +cycle= 12 E= -74.353817760197 delta_E= 0 |g|= 1.89e-10 |ddm|= 2.23e-09 + CPU time for cycle= 12 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67488e-10 +Linear dependence found in DIIS error vectors. +diis-c [-9.11706415e-19 2.49991349e-01 2.52021837e-01 2.48935268e-01 + 2.50109536e-01 -1.91567711e-06 5.48775544e-05 -4.89025203e-04 + -6.21926585e-04] +alpha HOMO (B1u) = -1.32854143639544 LUMO (Ag) = -0.118052868834402 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486121912 LUMO = -0.118052868834402 + mo_energy = [-21.4160484 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143639544 LUMO = -0.0657900047465161 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143639544 LUMO = -0.0657900047465155 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143639544 LUMO = -0.0657900047465161 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092057667 LUMO = -0.0935810700076732 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308073944 Ecoul = 24.061015320542438 +cycle= 13 E= -74.353817760197 delta_E= -1.42e-14 |g|= 1.76e-10 |ddm|= 2.65e-10 + CPU time for cycle= 13 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=2.49447e-10 +Linear dependence found in DIIS error vectors. +diis-c [-9.19813357e-16 1.99979392e-01 2.01496773e-01 1.99025512e-01 + 1.99705455e-01 1.99744467e-01 2.16737104e-05 -3.80742937e-04 + 4.07469854e-04] +alpha HOMO (B3u) = -1.3285414363821 LUMO (Ag) = -0.1180528688306 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0737848612161 LUMO = -0.1180528688306 + mo_energy = [-21.4160484 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.3285414363821 LUMO = -0.0657900047442148 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.3285414363821 LUMO = -0.0657900047442146 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.3285414363821 LUMO = -0.065790004744215 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092064876 LUMO = -0.0935810700136857 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308070649 Ecoul = 24.06101532050954 +cycle= 14 E= -74.3538177601969 delta_E= 5.68e-14 |g|= 2.57e-10 |ddm|= 3.14e-10 + CPU time for cycle= 14 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=3.62864e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.44732283e-17 1.67491396e-01 1.68718368e-01 1.66571170e-01 + 1.67259164e-01 1.67293205e-01 1.67355879e-01 -3.20642066e-05 + -4.65711665e-03] +alpha HOMO (B3u) = -1.32854143651988 LUMO (Ag) = -0.118052868849882 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486138454 LUMO = -0.118052868849882 + mo_energy = [-21.4160484 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143651988 LUMO = -0.0657900047502824 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143651988 LUMO = -0.065790004750282 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143651988 LUMO = -0.0657900047502823 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092080947 LUMO = -0.09358107002527 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077281 Ecoul = 24.061015320575816 +cycle= 15 E= -74.353817760197 delta_E= -4.26e-14 |g|= 2.8e-10 |ddm|= 1.57e-10 + CPU time for cycle= 15 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9644e-10 +Linear dependence found in DIIS error vectors. +diis-c [2.54562284e-16 1.42944650e-01 1.42980018e-01 1.41430892e-01 + 1.42568894e-01 1.42594408e-01 1.42647902e-01 1.42659095e-01 + 2.17414023e-03] +alpha HOMO (B3u) = -1.32854143647457 LUMO (Ag) = -0.118052868845839 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0737848612973 LUMO = -0.118052868845839 + mo_energy = [-21.4160484 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143647458 LUMO = -0.0657900047508705 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143647458 LUMO = -0.06579000475087 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143647457 LUMO = -0.0657900047508704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092066929 LUMO = -0.0935810700154196 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.4148330807303 Ecoul = 24.061015320533322 +cycle= 16 E= -74.353817760197 delta_E= 0 |g|= 1.85e-10 |ddm|= 3.28e-10 + CPU time for cycle= 16 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61706e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143648021 LUMO (Ag) = -0.118052868845484 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486131559 LUMO = -0.118052868845484 + mo_energy = [-21.4160484 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143648022 LUMO = -0.0657900047502138 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143648022 LUMO = -0.0657900047502133 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143648021 LUMO = -0.0657900047502137 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092068615 LUMO = -0.093581070016619 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308074149 Ecoul = 24.061015320544477 +cycle= 17 E= -74.353817760197 delta_E= -2.84e-14 |g|= 1.84e-10 |ddm|= 5.51e-11 + CPU time for cycle= 17 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60262e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143650114 LUMO (Ag) = -0.118052868844814 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0737848613348 LUMO = -0.118052868844814 + mo_energy = [-21.4160484 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143650114 LUMO = -0.065790004750814 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143650114 LUMO = -0.0657900047508136 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143650114 LUMO = -0.0657900047508137 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092063798 LUMO = -0.0935810700126637 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835956e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308078259 Ecoul = 24.061015320585554 +cycle= 18 E= -74.353817760197 delta_E= -1.42e-14 |g|= 1.14e-10 |ddm|= 1.82e-10 + CPU time for cycle= 18 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.60564e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143645473 LUMO (Ag) = -0.118052868838875 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486129049 LUMO = -0.118052868838875 + mo_energy = [-21.4160484 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143645473 LUMO = -0.0657900047485891 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143645473 LUMO = -0.0657900047485887 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143645473 LUMO = -0.0657900047485889 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092056008 LUMO = -0.0935810700071452 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308076529 Ecoul = 24.061015320568302 +cycle= 19 E= -74.353817760197 delta_E= 4.26e-14 |g|= 6.71e-11 |ddm|= 1.1e-10 + CPU time for cycle= 19 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=9.48976e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143642391 LUMO (Ag) = -0.118052868835555 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486126419 LUMO = -0.118052868835555 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143642391 LUMO = -0.0657900047469332 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143642391 LUMO = -0.0657900047469329 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143642391 LUMO = -0.065790004746933 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.5357409205308 LUMO = -0.0935810700054751 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308073788 Ecoul = 24.061015320540932 +cycle= 20 E= -74.3538177601969 delta_E= 4.26e-14 |g|= 5.55e-11 |ddm|= 1.7e-11 + CPU time for cycle= 20 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.85321e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143642489 LUMO (Ag) = -0.118052868835719 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486126589 LUMO = -0.118052868835719 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143642489 LUMO = -0.0657900047469709 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143642489 LUMO = -0.0657900047469708 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143642489 LUMO = -0.0657900047469706 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.5357409205307 LUMO = -0.0935810700055224 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308073745 Ecoul = 24.061015320540484 +cycle= 21 E= -74.353817760197 delta_E= -1.42e-14 |g|= 5.4e-11 |ddm|= 4.25e-12 + CPU time for cycle= 21 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.63993e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143642588 LUMO (Ag) = -0.118052868835697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0737848612673 LUMO = -0.118052868835697 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143642588 LUMO = -0.0657900047469876 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143642588 LUMO = -0.0657900047469874 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143642588 LUMO = -0.0657900047469874 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.5357409205281 LUMO = -0.0935810700053242 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308073944 Ecoul = 24.061015320542474 +cycle= 22 E= -74.353817760197 delta_E= 0 |g|= 5e-11 |ddm|= 8.38e-12 + CPU time for cycle= 22 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.07211e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143642765 LUMO (Ag) = -0.11805286883573 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486126928 LUMO = -0.11805286883573 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143642765 LUMO = -0.0657900047470691 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143642765 LUMO = -0.065790004747069 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143642765 LUMO = -0.0657900047470692 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092052226 LUMO = -0.093581070004837 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.4148330807439 Ecoul = 24.061015320546932 +cycle= 23 E= -74.353817760197 delta_E= -1.42e-14 |g|= 4.13e-11 |ddm|= 2.28e-11 + CPU time for cycle= 23 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.84724e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143643049 LUMO (Ag) = -0.118052868835645 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127156 LUMO = -0.118052868835645 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643049 LUMO = -0.0657900047471705 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643049 LUMO = -0.0657900047471705 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643049 LUMO = -0.0657900047471706 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092051591 LUMO = -0.0935810700042664 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308075074 Ecoul = 24.061015320553725 +cycle= 24 E= -74.353817760197 delta_E= -4.26e-14 |g|= 3.15e-11 |ddm|= 2.78e-11 + CPU time for cycle= 24 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.44822e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143643147 LUMO (Ag) = -0.118052868835481 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127302 LUMO = -0.118052868835481 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643147 LUMO = -0.0657900047471551 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643147 LUMO = -0.0657900047471551 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643147 LUMO = -0.0657900047471551 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092051168 LUMO = -0.0935810700038976 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.4148330807549 Ecoul = 24.06101532055791 +cycle= 25 E= -74.353817760197 delta_E= 2.84e-14 |g|= 2.55e-11 |ddm|= 1.53e-11 + CPU time for cycle= 25 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60389e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143643281 LUMO (Ag) = -0.118052868835346 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127452 LUMO = -0.118052868835346 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643281 LUMO = -0.0657900047471701 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643281 LUMO = -0.0657900047471703 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643281 LUMO = -0.0657900047471703 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092050706 LUMO = -0.0935810700034884 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308075945 Ecoul = 24.061015320562504 +cycle= 26 E= -74.3538177601969 delta_E= 4.26e-14 |g|= 1.88e-11 |ddm|= 1.79e-11 + CPU time for cycle= 26 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66425e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643377 LUMO (Ag) = -0.118052868835289 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127572 LUMO = -0.118052868835289 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643377 LUMO = -0.0657900047471792 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643377 LUMO = -0.0657900047471793 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643377 LUMO = -0.0657900047471791 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092050494 LUMO = -0.0935810700032931 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308076225 Ecoul = 24.06101532056529 +cycle= 27 E= -74.353817760197 delta_E= -1.42e-14 |g|= 1.54e-11 |ddm|= 9e-12 + CPU time for cycle= 27 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=2.17527e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143643419 LUMO (Ag) = -0.118052868835252 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127631 LUMO = -0.118052868835252 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643419 LUMO = -0.0657900047471789 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643419 LUMO = -0.0657900047471789 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643419 LUMO = -0.065790004747179 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.5357409205037 LUMO = -0.0935810700031839 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308076363 Ecoul = 24.06101532056664 +cycle= 28 E= -74.353817760197 delta_E= -2.84e-14 |g|= 1.35e-11 |ddm|= 4.71e-12 + CPU time for cycle= 28 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.91192e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143643434 LUMO (Ag) = -0.118052868835205 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0737848612765 LUMO = -0.118052868835205 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643435 LUMO = -0.065790004747179 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643434 LUMO = -0.065790004747179 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643435 LUMO = -0.0657900047471788 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092050215 LUMO = -0.0935810700030512 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308076471 Ecoul = 24.061015320567755 +cycle= 29 E= -74.353817760197 delta_E= 2.84e-14 |g|= 1.16e-11 |ddm|= 5.51e-12 + CPU time for cycle= 29 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.63826e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143643449 LUMO (Ag) = -0.118052868835154 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127667 LUMO = -0.118052868835154 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643449 LUMO = -0.0657900047471785 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643449 LUMO = -0.0657900047471783 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643449 LUMO = -0.0657900047471783 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092050057 LUMO = -0.0935810700029139 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308076585 Ecoul = 24.061015320568917 +cycle= 30 E= -74.3538177601969 delta_E= 2.84e-14 |g|= 9.61e-12 |ddm|= 5.71e-12 + CPU time for cycle= 30 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.35969e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643462 LUMO (Ag) = -0.118052868835105 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127681 LUMO = -0.118052868835105 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643462 LUMO = -0.0657900047471776 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643462 LUMO = -0.0657900047471777 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643462 LUMO = -0.0657900047471776 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049906 LUMO = -0.093581070002781 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308076693 Ecoul = 24.061015320570007 +cycle= 31 E= -74.3538177601969 delta_E= 1.42e-14 |g|= 7.74e-12 |ddm|= 5.47e-12 + CPU time for cycle= 31 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.09446e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643472 LUMO (Ag) = -0.118052868835058 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127691 LUMO = -0.118052868835058 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643472 LUMO = -0.0657900047471761 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643472 LUMO = -0.065790004747176 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643472 LUMO = -0.0657900047471761 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049778 LUMO = -0.0935810700026692 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.4148330807679 Ecoul = 24.06101532057098 +cycle= 32 E= -74.3538177601969 delta_E= -1.42e-14 |g|= 6.17e-12 |ddm|= 4.59e-12 + CPU time for cycle= 32 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=8.71957e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643478 LUMO (Ag) = -0.118052868835023 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.073784861277 LUMO = -0.118052868835023 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643478 LUMO = -0.0657900047471735 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643478 LUMO = -0.0657900047471733 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643478 LUMO = -0.0657900047471734 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049682 LUMO = -0.0935810700025871 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308076872 Ecoul = 24.061015320571705 +cycle= 33 E= -74.353817760197 delta_E= -8.53e-14 |g|= 5.01e-12 |ddm|= 3.4e-12 + CPU time for cycle= 33 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=7.07956e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143643484 LUMO (Ag) = -0.118052868834995 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127706 LUMO = -0.118052868834995 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643484 LUMO = -0.0657900047471719 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643484 LUMO = -0.0657900047471719 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643484 LUMO = -0.0657900047471719 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049606 LUMO = -0.0935810700025194 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308076928 Ecoul = 24.06101532057229 +cycle= 34 E= -74.353817760197 delta_E= 2.84e-14 |g|= 4.05e-12 |ddm|= 2.79e-12 + CPU time for cycle= 34 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.72739e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143643488 LUMO (Ag) = -0.118052868834975 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127712 LUMO = -0.118052868834975 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643488 LUMO = -0.0657900047471709 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643488 LUMO = -0.065790004747171 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643488 LUMO = -0.0657900047471709 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.5357409204955 LUMO = -0.0935810700024705 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308076963 Ecoul = 24.0610153205727 +cycle= 35 E= -74.3538177601969 delta_E= 5.68e-14 |g|= 3.36e-12 |ddm|= 2.02e-12 + CPU time for cycle= 35 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75772e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643492 LUMO (Ag) = -0.11805286883496 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127717 LUMO = -0.11805286883496 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643492 LUMO = -0.0657900047471709 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643492 LUMO = -0.065790004747171 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643492 LUMO = -0.0657900047471708 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049504 LUMO = -0.0935810700024299 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077 Ecoul = 24.061015320573055 +cycle= 36 E= -74.3538177601969 delta_E= 0 |g|= 2.81e-12 |ddm|= 1.65e-12 + CPU time for cycle= 36 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.97252e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643496 LUMO (Ag) = -0.118052868834949 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0737848612772 LUMO = -0.118052868834949 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643496 LUMO = -0.0657900047471708 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643496 LUMO = -0.0657900047471709 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643496 LUMO = -0.0657900047471709 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049466 LUMO = -0.0935810700023963 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077032 Ecoul = 24.061015320573382 +cycle= 37 E= -74.3538177601969 delta_E= 0 |g|= 2.31e-12 |ddm|= 1.46e-12 + CPU time for cycle= 37 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=3.2799e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643499 LUMO (Ag) = -0.118052868834937 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127724 LUMO = -0.118052868834937 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643499 LUMO = -0.0657900047471709 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643499 LUMO = -0.0657900047471709 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643499 LUMO = -0.0657900047471708 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049433 LUMO = -0.0935810700023666 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.4148330807706 Ecoul = 24.061015320573635 +cycle= 38 E= -74.353817760197 delta_E= -4.26e-14 |g|= 1.89e-12 |ddm|= 1.28e-12 + CPU time for cycle= 38 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67238e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643502 LUMO (Ag) = -0.118052868834928 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127727 LUMO = -0.118052868834928 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643502 LUMO = -0.065790004747171 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643502 LUMO = -0.0657900047471708 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643502 LUMO = -0.0657900047471707 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049404 LUMO = -0.0935810700023409 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077082 Ecoul = 24.061015320573876 +cycle= 39 E= -74.3538177601969 delta_E= 2.84e-14 |g|= 1.53e-12 |ddm|= 1.06e-12 + CPU time for cycle= 39 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.16596e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643504 LUMO (Ag) = -0.11805286883492 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127728 LUMO = -0.11805286883492 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643504 LUMO = -0.0657900047471709 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643504 LUMO = -0.0657900047471707 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643504 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049382 LUMO = -0.0935810700023215 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077105 Ecoul = 24.06101532057405 +cycle= 40 E= -74.353817760197 delta_E= -4.26e-14 |g|= 1.24e-12 |ddm|= 8.55e-13 + CPU time for cycle= 40 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.76184e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143643505 LUMO (Ag) = -0.118052868834914 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0737848612773 LUMO = -0.118052868834914 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643505 LUMO = -0.0657900047471709 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643505 LUMO = -0.0657900047471706 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643505 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049364 LUMO = -0.0935810700023046 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077122 Ecoul = 24.061015320574214 +cycle= 41 E= -74.353817760197 delta_E= -1.42e-14 |g|= 1.02e-12 |ddm|= 6.74e-13 + CPU time for cycle= 41 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.43984e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643507 LUMO (Ag) = -0.118052868834908 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127731 LUMO = -0.118052868834908 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643507 LUMO = -0.0657900047471706 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643507 LUMO = -0.0657900047471706 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643507 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049349 LUMO = -0.093581070002291 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077127 Ecoul = 24.06101532057431 +cycle= 42 E= -74.353817760197 delta_E= 4.26e-14 |g|= 8.39e-13 |ddm|= 5.54e-13 + CPU time for cycle= 42 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.18628e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643508 LUMO (Ag) = -0.118052868834905 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127732 LUMO = -0.118052868834905 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643508 LUMO = -0.0657900047471706 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643508 LUMO = -0.0657900047471705 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643508 LUMO = -0.0657900047471701 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049337 LUMO = -0.0935810700022805 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077142 Ecoul = 24.06101532057442 +cycle= 43 E= -74.353817760197 delta_E= -2.84e-14 |g|= 6.84e-13 |ddm|= 4.42e-13 + CPU time for cycle= 43 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=9.73344e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143643508 LUMO (Ag) = -0.118052868834901 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127733 LUMO = -0.118052868834901 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643508 LUMO = -0.0657900047471703 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643508 LUMO = -0.0657900047471701 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643508 LUMO = -0.06579000474717 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049327 LUMO = -0.0935810700022712 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077149 Ecoul = 24.061015320574505 +cycle= 44 E= -74.353817760197 delta_E= 0 |g|= 5.63e-13 |ddm|= 3.79e-13 + CPU time for cycle= 44 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.99577e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643509 LUMO (Ag) = -0.118052868834898 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127733 LUMO = -0.118052868834898 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643509 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643509 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643509 LUMO = -0.06579000474717 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049319 LUMO = -0.0935810700022631 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.4148330807715 Ecoul = 24.061015320574548 +cycle= 45 E= -74.353817760197 delta_E= 2.84e-14 |g|= 4.58e-13 |ddm|= 3.09e-13 + CPU time for cycle= 45 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.48997e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143643509 LUMO (Ag) = -0.118052868834896 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127734 LUMO = -0.118052868834896 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643509 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643509 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.3285414364351 LUMO = -0.0657900047471701 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049313 LUMO = -0.0935810700022585 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077157 Ecoul = 24.061015320574597 +cycle= 46 E= -74.353817760197 delta_E= -1.42e-14 |g|= 3.78e-13 |ddm|= 2.47e-13 + CPU time for cycle= 46 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.38144e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.3285414364351 LUMO (Ag) = -0.118052868834895 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127735 LUMO = -0.118052868834895 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.3285414364351 LUMO = -0.0657900047471703 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.3285414364351 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.3285414364351 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049307 LUMO = -0.0935810700022539 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077161 Ecoul = 24.061015320574647 +cycle= 47 E= -74.353817760197 delta_E= 1.42e-14 |g|= 3.08e-13 |ddm|= 2.17e-13 + CPU time for cycle= 47 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39269e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3285414364351 LUMO (Ag) = -0.118052868834893 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127734 LUMO = -0.118052868834893 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.3285414364351 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.3285414364351 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.3285414364351 LUMO = -0.0657900047471701 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049302 LUMO = -0.093581070002249 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077164 Ecoul = 24.061015320574676 +cycle= 48 E= -74.353817760197 delta_E= 0 |g|= 2.49e-13 |ddm|= 1.74e-13 + CPU time for cycle= 48 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51185e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.3285414364351 LUMO (Ag) = -0.118052868834892 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127735 LUMO = -0.118052868834892 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.3285414364351 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.3285414364351 LUMO = -0.0657900047471699 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049299 LUMO = -0.0935810700022471 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077164 Ecoul = 24.06101532057471 +cycle= 49 E= -74.3538177601969 delta_E= 2.84e-14 |g|= 2.14e-13 |ddm|= 1.31e-13 + CPU time for cycle= 49 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9639e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143643511 LUMO (Ag) = -0.118052868834891 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127735 LUMO = -0.118052868834891 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471703 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471699 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049296 LUMO = -0.0935810700022428 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077169 Ecoul = 24.061015320574704 +cycle= 50 E= -74.353817760197 delta_E= -5.68e-14 |g|= 1.7e-13 |ddm|= 1.19e-13 + CPU time for cycle= 50 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50412e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143643511 LUMO (Ag) = -0.118052868834891 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127736 LUMO = -0.118052868834891 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471703 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471701 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049294 LUMO = -0.093581070002242 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077173 Ecoul = 24.06101532057474 +cycle= 51 E= -74.353817760197 delta_E= 0 |g|= 1.37e-13 |ddm|= 8.77e-14 + CPU time for cycle= 51 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.95721e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643511 LUMO (Ag) = -0.11805286883489 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127736 LUMO = -0.11805286883489 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471703 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049292 LUMO = -0.0935810700022404 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077176 Ecoul = 24.06101532057476 +cycle= 52 E= -74.353817760197 delta_E= 0 |g|= 1.18e-13 |ddm|= 7.35e-14 + CPU time for cycle= 52 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.60392e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143643511 LUMO (Ag) = -0.118052868834889 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127736 LUMO = -0.118052868834889 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643511 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.5357409204929 LUMO = -0.0935810700022386 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077174 Ecoul = 24.06101532057478 +cycle= 53 E= -74.353817760197 delta_E= 2.84e-14 |g|= 9.46e-14 |ddm|= 6.08e-14 + CPU time for cycle= 53 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.36526e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143643512 LUMO (Ag) = -0.118052868834889 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127735 LUMO = -0.118052868834889 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471705 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471705 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471701 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049289 LUMO = -0.0935810700022386 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077173 Ecoul = 24.06101532057479 +cycle= 54 E= -74.3538177601969 delta_E= 2.84e-14 |g|= 7.91e-14 |ddm|= 4.29e-14 + CPU time for cycle= 54 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.13067e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643512 LUMO (Ag) = -0.118052868834889 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127736 LUMO = -0.118052868834889 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471705 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049286 LUMO = -0.0935810700022353 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077173 Ecoul = 24.0610153205748 +cycle= 55 E= -74.3538177601969 delta_E= 0 |g|= 6.52e-14 |ddm|= 5.68e-14 + CPU time for cycle= 55 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.2344e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143643512 LUMO (Ag) = -0.118052868834888 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127735 LUMO = -0.118052868834888 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471703 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471701 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049288 LUMO = -0.0935810700022367 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.4148330807717 Ecoul = 24.061015320574782 +cycle= 56 E= -74.3538177601969 delta_E= 1.42e-14 |g|= 5.63e-14 |ddm|= 1.38e-14 + CPU time for cycle= 56 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.88545e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.32854143643512 LUMO (Ag) = -0.118052868834888 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127736 LUMO = -0.118052868834888 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049286 LUMO = -0.0935810700022344 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.4148330807717 Ecoul = 24.06101532057479 +cycle= 57 E= -74.3538177601969 delta_E= 1.42e-14 |g|= 4.78e-14 |ddm|= 4.6e-14 + CPU time for cycle= 57 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.92027e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143643512 LUMO (Ag) = -0.118052868834888 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127737 LUMO = -0.118052868834888 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471706 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471705 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049285 LUMO = -0.0935810700022346 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077177 Ecoul = 24.061015320574825 +cycle= 58 E= -74.3538177601969 delta_E= -4.26e-14 |g|= 3.55e-14 |ddm|= 2.11e-14 + CPU time for cycle= 58 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.81313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.32854143643512 LUMO (Ag) = -0.118052868834887 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127737 LUMO = -0.118052868834887 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471706 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471705 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049285 LUMO = -0.093581070002234 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077176 Ecoul = 24.061015320574818 +cycle= 59 E= -74.3538177601969 delta_E= 1.42e-14 |g|= 4.18e-14 |ddm|= 1.55e-14 + CPU time for cycle= 59 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.73762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.32854143643512 LUMO (Ag) = -0.118052868834888 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127737 LUMO = -0.118052868834888 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471704 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471706 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471702 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049285 LUMO = -0.0935810700022338 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077176 Ecoul = 24.061015320574825 +cycle= 60 E= -74.3538177601969 delta_E= 0 |g|= 4.88e-14 |ddm|= 8.66e-15 + CPU time for cycle= 60 0.05 sec, wall time 0.01 sec +alpha HOMO (B1u) = -1.32854143643512 LUMO (Ag) = -0.118052868834887 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07378486127736 LUMO = -0.118052868834887 + mo_energy = [-21.41604839 -2.07378486 -0.11805287 0.51644724 0.51644724 + 1.11993576 2.8330064 2.8330064 33.44946088] +alpha-B1g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B2g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B3g nocc = 0 + mo_energy = [0.51644724 2.8330064 ] +alpha-B1u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471699 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B2u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471697 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +alpha-B3u nocc = 1 HOMO = -1.32854143643512 LUMO = -0.0657900047471701 + mo_energy = [-1.32854144 -0.06579 0.76732778 38.44257046] +beta-Ag nocc = 2 HOMO = -1.53574092049283 LUMO = -0.0935810700022329 + mo_energy = [-21.28160395 -1.53574092 -0.09358107 0.58585438 0.58585438 + 1.25635816 3.05509085 3.05509085 33.5466188 ] +beta-B1g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B2g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B3g nocc = 0 + mo_energy = [0.58585438 3.05509085] +beta-B1u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B2u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +beta-B3u nocc = 0 + mo_energy = [-3.84835955e-01 -2.68908517e-02 9.66479009e-01 3.85378546e+01] +multiplicity = 3.7553159 2S+1 = 4.002657 +E1 = -98.41483308077176 Ecoul = 24.061015320574832 +Extra cycle E= -74.3538177601969 delta_E= 0 |g|= 3.47e-14 |ddm|= 8.66e-15 + CPU time for scf_cycle 3.68 sec, wall time 1.05 sec + CPU time for SCF 3.68 sec, wall time 1.05 sec +converged SCF energy = -74.3538177601969 = 3.7553159 2S+1 = 4.002657 diff --git a/O+/NR/AE/PySCF-MRCC/aCV3Z/CC7/mrcc.out b/O+/NR/AE/PySCF-MRCC/aCV3Z/CC7/mrcc.out new file mode 100644 index 0000000..33819c8 --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV3Z/CC7/mrcc.out @@ -0,0 +1,2066 @@ +Starting run at: Mon Feb 17 01:21:33 EST 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-02-17 01:21:46 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVTZ-EMSL +iface=cfour +uncontract=off +calc=CC(7) +ccprog=mrcc +mem=250GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+1 +mult=4 +refdet=serialno +1,2 +3-5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvtz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(7) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+1 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=250gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-02-17 01:21:49 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 141 + Number of diagrams in T^7 equations: 169 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 8.8529E+14 + Probable CPU time per iteration step (hours): 8852.85 + Required memory (Mbytes): 2532918.3 + Number of intermediates: 243 + Number of intermediates to be stored: 89 + Length of intermediate file (Mbytes): 42176.6 + + ************************ 2025-02-17 01:21:50 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 7 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 79 + Number of 2 -fold excitations: 6574 + Number of 3 -fold excitations: 293270 + Number of 4 -fold excitations: 6588985 + Number of 5 -fold excitations: 72401439 + Number of 6 -fold excitations: 360604286 + Number of 7 -fold excitations: 631067186 + Total number of configurations: 1070961820 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 20735.5 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1102341.5391 1102341.5391 + Integer: 2102.0087 + Total: 1104443.5477 1104443.5477 + + + ************************ 2025-02-17 01:33:25 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 141 + Number of diagrams in T^7 equations: 169 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 30 + Number of restricted diagrams in T^2 equations: 129 + Number of restricted diagrams in T^3 equations: 306 + Number of restricted diagrams in T^4 equations: 674 + Number of restricted diagrams in T^5 equations: 1288 + Number of restricted diagrams in T^6 equations: 2340 + Number of restricted diagrams in T^7 equations: 3912 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 8.2141E+14 + Probable CPU time per iteration step (hours): 8214.09 + Required memory (Mbytes): 16062.8 + Number of intermediates: 1871 + Number of intermediates to be stored: 586 + Length of intermediate file (Mbytes): 165162.8 + + ************************ 2025-02-17 01:33:32 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 7 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 79 + Number of 2 -fold excitations: 6574 + Number of 3 -fold excitations: 293270 + Number of 4 -fold excitations: 6588985 + Number of 5 -fold excitations: 72401439 + Number of 6 -fold excitations: 360604286 + Number of 7 -fold excitations: 631067186 + Total number of configurations: 1070961820 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 95664.1 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 6879.1991 6879.1991 + Integer: 2199.9418 + Total: 9079.1409 9079.1409 + + + ************************ 2025-02-17 01:38:57 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 299 + Number of restricted diagrams in T^3 equations: 18 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 1.7472E+08 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 1250.8 + Number of intermediates: 239 + Number of intermediates to be stored: 105 + Length of intermediate file (Mbytes): 23.6 + + ************************ 2025-02-17 01:38:59 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 3 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 79 + Number of 2 -fold excitations: 6574 + Total number of configurations: 6654 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 19.5 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 6774 + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 26664 + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 4124 + Spin case 4 Alpha: 1 Beta: 2 + Number of excitations: 6294 + Spin case 5 Alpha: 1 Beta: 2 + Number of excitations: 14864 + Spin case 6 Alpha: 2 Beta: 1 + Number of excitations: 51728 + Spin case 7 Alpha: 2 Beta: 1 + Number of excitations: 27660 + Spin case 8 Alpha: 3 Beta: 0 + Number of excitations: 12198 + Spin case 9 Alpha: 1 Beta: 2 + Number of excitations: 13843 + Spin case 10 Alpha: 1 Beta: 2 + Number of excitations: 7334 + Spin case 11 Alpha: 2 Beta: 1 + Number of excitations: 22952 + Spin case 12 Alpha: 2 Beta: 1 + Number of excitations: 53644 + Spin case 13 Alpha: 3 Beta: 0 + Number of excitations: 11274 + Spin case 14 Alpha: 1 Beta: 2 + Number of excitations: 6821 + Spin case 15 Alpha: 2 Beta: 1 + Number of excitations: 23816 + Spin case 16 Alpha: 3 Beta: 0 + Number of excitations: 3280 + Number of 3 -fold excitations: 293270 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 51.9764 92.5584 + Integer: 11.3331 + Total: 63.3095 103.8915 + + + ************************ 2025-02-17 01:39:01 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 92.6 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 79 + Number of 2-fold excitations: 6574 + Total number of determinants: 6654 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 19.5 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.370943392437 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 2.71139712 + CPU time [min]: 1.494 Wall time [min]: 3.049 + + Iteration 1 CC energy: -74.52391408 Energy decrease: 0.15297069 + ====================================================================== + Norm of residual vector: 0.14908559 + CPU time [min]: 1.546 Wall time [min]: 3.066 + + Iteration 2 CC energy: -74.53846437 Energy decrease: 0.01455029 + ====================================================================== + Norm of residual vector: 0.02523531 + CPU time [min]: 1.598 Wall time [min]: 3.084 + + Iteration 3 CC energy: -74.53973132 Energy decrease: 0.00126696 + ====================================================================== + Norm of residual vector: 0.00494092 + CPU time [min]: 1.650 Wall time [min]: 3.101 + + Iteration 4 CC energy: -74.53983474 Energy decrease: 0.00010342 + ====================================================================== + Norm of residual vector: 0.00126544 + CPU time [min]: 1.703 Wall time [min]: 3.119 + + Iteration 5 CC energy: -74.53982705 Energy decrease: 0.00000769 + ====================================================================== + Norm of residual vector: 0.00029831 + CPU time [min]: 1.755 Wall time [min]: 3.136 + + Iteration 6 CC energy: -74.53982887 Energy decrease: 0.00000182 + ====================================================================== + Norm of residual vector: 0.00005257 + CPU time [min]: 1.808 Wall time [min]: 3.154 + + Iteration 7 CC energy: -74.53982991 Energy decrease: 0.00000104 + ====================================================================== + Norm of residual vector: 0.00000818 + CPU time [min]: 1.861 Wall time [min]: 3.172 + + Iteration 8 CC energy: -74.53982978 Energy decrease: 0.00000013 + ====================================================================== + Norm of residual vector: 0.00000118 + CPU time [min]: 1.915 Wall time [min]: 3.190 + + Iteration 9 CC energy: -74.53982977 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000023 + CPU time [min]: 1.968 Wall time [min]: 3.208 + + Iteration 10 CC energy: -74.53982978 Energy decrease: 4.2896E-09 + ====================================================================== + + Iteration has converged in 10 steps. + + Final results: + Total CCSD energy [au]: -74.539829777573 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 6774 + CPU time [min]: 1.977 Wall time [min]: 3.211 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 26664 + CPU time [min]: 1.988 Wall time [min]: 3.215 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 4124 + CPU time [min]: 1.992 Wall time [min]: 3.216 + ====================================================================== + Spin case 4 Alpha: 1 Beta: 2 + Number of excitations: 6294 + CPU time [min]: 1.999 Wall time [min]: 3.218 + ====================================================================== + Spin case 5 Alpha: 1 Beta: 2 + Number of excitations: 14864 + CPU time [min]: 2.013 Wall time [min]: 3.223 + ====================================================================== + Spin case 6 Alpha: 2 Beta: 1 + Number of excitations: 51728 + CPU time [min]: 2.035 Wall time [min]: 3.230 + ====================================================================== + Spin case 7 Alpha: 2 Beta: 1 + Number of excitations: 27660 + CPU time [min]: 2.048 Wall time [min]: 3.235 + ====================================================================== + Spin case 8 Alpha: 3 Beta: 0 + Number of excitations: 12198 + CPU time [min]: 2.057 Wall time [min]: 3.238 + ====================================================================== + Spin case 9 Alpha: 1 Beta: 2 + Number of excitations: 13843 + CPU time [min]: 2.071 Wall time [min]: 3.242 + ====================================================================== + Spin case 10 Alpha: 1 Beta: 2 + Number of excitations: 7334 + CPU time [min]: 2.079 Wall time [min]: 3.245 + ====================================================================== + Spin case 11 Alpha: 2 Beta: 1 + Number of excitations: 22952 + CPU time [min]: 2.090 Wall time [min]: 3.249 + ====================================================================== + Spin case 12 Alpha: 2 Beta: 1 + Number of excitations: 53644 + CPU time [min]: 2.114 Wall time [min]: 3.257 + ====================================================================== + Spin case 13 Alpha: 3 Beta: 0 + Number of excitations: 11274 + CPU time [min]: 2.122 Wall time [min]: 3.260 + ====================================================================== + Spin case 14 Alpha: 1 Beta: 2 + Number of excitations: 6821 + CPU time [min]: 2.129 Wall time [min]: 3.262 + ====================================================================== + Spin case 15 Alpha: 2 Beta: 1 + Number of excitations: 23816 + CPU time [min]: 2.140 Wall time [min]: 3.266 + ====================================================================== + Spin case 16 Alpha: 3 Beta: 0 + Number of excitations: 3280 + CPU time [min]: 2.143 Wall time [min]: 3.267 + ====================================================================== + Number of 3-fold excitations: 293270 + + + CPU time [min]: 2.143 Wall time [min]: 3.267 + + Total CCSD[T] energy [au]: -74.541793182769 + Total CCSD(T) energy [au]: -74.541779409642 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.011660 3a 2b -> 42a 3b + -0.010104 3a 2b -> 46a 4b + 0.010298 4a 2b -> 43a 4b + -0.010104 4a 2b -> 46a 3b + -0.010104 5a 2b -> 44a 4b + -0.010104 5a 2b -> 45a 3b + -0.010104 3a 2b -> 45a 5b + -0.010104 4a 2b -> 44a 5b + 0.010331 2a 2b -> 15a 3b + 0.010331 2a 2b -> 16a 4b + 0.010185 3a 2b -> 6a 3b + -0.020452 3a 2b -> 10a 3b + 0.011142 3a 2b -> 18a 3b + -0.030073 3a 2b -> 19a 3b + -0.017716 3a 2b -> 14a 4b + -0.026435 3a 2b -> 23a 4b + 0.010185 4a 2b -> 6a 4b + 0.010621 4a 2b -> 10a 4b + 0.017483 4a 2b -> 11a 4b + 0.011142 4a 2b -> 18a 4b + 0.010511 4a 2b -> 19a 4b + 0.028657 4a 2b -> 20a 4b + -0.017716 4a 2b -> 14a 3b + -0.026435 4a 2b -> 23a 3b + -0.017716 5a 2b -> 12a 4b + -0.026435 5a 2b -> 21a 4b + -0.017716 5a 2b -> 13a 3b + -0.026435 5a 2b -> 22a 3b + -0.013400 2a 2b -> 18a 18b + 0.010331 2a 2b -> 17a 5b + -0.017716 3a 2b -> 13a 5b + -0.026435 3a 2b -> 22a 5b + -0.015780 3a 2b -> 15a 18b + 0.010219 3a 2b -> 31a 18b + -0.017716 4a 2b -> 12a 5b + -0.026435 4a 2b -> 21a 5b + -0.015780 4a 2b -> 16a 18b + 0.010219 4a 2b -> 32a 18b + 0.010185 5a 2b -> 6a 5b + -0.017940 5a 2b -> 11a 5b + 0.011142 5a 2b -> 18a 5b + 0.019563 5a 2b -> 19a 5b + -0.023431 5a 2b -> 20a 5b + -0.015780 5a 2b -> 17a 18b + 0.010219 5a 2b -> 33a 18b + -0.015314 4a 5a -> 16a 17a + 0.014222 4a 5a -> 20a 21a + -0.010443 4a 5a -> 32a 33a + -0.015314 3a 5a -> 15a 17a + -0.013553 3a 5a -> 19a 22a + -0.010443 3a 5a -> 31a 33a + -0.015314 3a 4a -> 15a 16a + -0.011081 3a 4a -> 19a 23a + -0.010443 3a 4a -> 31a 32a + + ************************ 2025-02-17 01:42:17 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 830 + Number of restricted diagrams in T^4 equations: 86 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.1430E+10 + Probable CPU time per iteration step (hours): 0.21 + Required memory (Mbytes): 1250.8 + Number of intermediates: 534 + Number of intermediates to be stored: 212 + Length of intermediate file (Mbytes): 49.8 + + ************************ 2025-02-17 01:42:21 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 4 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 79 + Number of 2 -fold excitations: 6574 + Number of 3 -fold excitations: 293270 + Total number of configurations: 299924 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 40.7 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 2 + Number of excitations: 178692 + Spin case 2 Alpha: 3 Beta: 1 + Number of excitations: 229520 + Spin case 3 Alpha: 4 Beta: 0 + Number of excitations: 13016 + Spin case 4 Alpha: 2 Beta: 2 + Number of excitations: 344844 + Spin case 5 Alpha: 2 Beta: 2 + Number of excitations: 384660 + Spin case 6 Alpha: 3 Beta: 1 + Number of excitations: 686232 + Spin case 7 Alpha: 3 Beta: 1 + Number of excitations: 237768 + Spin case 8 Alpha: 4 Beta: 0 + Number of excitations: 53451 + Spin case 9 Alpha: 2 Beta: 2 + Number of excitations: 153684 + Spin case 10 Alpha: 2 Beta: 2 + Number of excitations: 742376 + Spin case 11 Alpha: 2 Beta: 2 + Number of excitations: 192024 + Spin case 12 Alpha: 3 Beta: 1 + Number of excitations: 635072 + Spin case 13 Alpha: 3 Beta: 1 + Number of excitations: 710628 + Spin case 14 Alpha: 4 Beta: 0 + Number of excitations: 76464 + Spin case 15 Alpha: 2 Beta: 2 + Number of excitations: 330940 + Spin case 16 Alpha: 2 Beta: 2 + Number of excitations: 370708 + Spin case 17 Alpha: 3 Beta: 1 + Number of excitations: 182192 + Spin case 18 Alpha: 3 Beta: 1 + Number of excitations: 657620 + Spin case 19 Alpha: 4 Beta: 0 + Number of excitations: 45644 + Spin case 20 Alpha: 2 Beta: 2 + Number of excitations: 165160 + Spin case 21 Alpha: 3 Beta: 1 + Number of excitations: 188752 + Spin case 22 Alpha: 4 Beta: 0 + Number of excitations: 9538 + Number of 4 -fold excitations: 6588985 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 216.2764 216.2764 + Integer: 131.5476 + Total: 347.8240 347.8240 + + + ************************ 2025-02-17 01:43:29 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 216.3 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 79 + Number of 2-fold excitations: 6574 + Number of 3-fold excitations: 293270 + Total number of determinants: 299924 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 40.7 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.370943392437 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.19310707 + CPU time [min]: 10.624 Wall time [min]: 5.627 + + Iteration 1 CC energy: -74.53982978 Energy decrease: 8.0910E-10 + ====================================================================== + Norm of residual vector: 0.02333604 + CPU time [min]: 14.496 Wall time [min]: 7.258 + + Iteration 2 CC energy: -74.54157840 Energy decrease: 0.00174862 + ====================================================================== + Norm of residual vector: 0.00588478 + CPU time [min]: 18.278 Wall time [min]: 8.854 + + Iteration 3 CC energy: -74.54194456 Energy decrease: 0.00036616 + ====================================================================== + Norm of residual vector: 0.00105600 + CPU time [min]: 22.255 Wall time [min]: 10.501 + + Iteration 4 CC energy: -74.54198541 Energy decrease: 0.00004084 + ====================================================================== + Norm of residual vector: 0.00029285 + CPU time [min]: 25.795 Wall time [min]: 12.144 + + Iteration 5 CC energy: -74.54199368 Energy decrease: 0.00000827 + ====================================================================== + Norm of residual vector: 0.00008355 + CPU time [min]: 29.121 Wall time [min]: 13.802 + + Iteration 6 CC energy: -74.54199391 Energy decrease: 0.00000023 + ====================================================================== + Norm of residual vector: 0.00002405 + CPU time [min]: 29.636 Wall time [min]: 13.969 + + Iteration 7 CC energy: -74.54199400 Energy decrease: 0.00000010 + ====================================================================== + Norm of residual vector: 0.00000730 + CPU time [min]: 29.956 Wall time [min]: 14.049 + + Iteration 8 CC energy: -74.54199402 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00000170 + CPU time [min]: 30.273 Wall time [min]: 14.129 + + Iteration 9 CC energy: -74.54199401 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000032 + CPU time [min]: 30.595 Wall time [min]: 14.210 + + Iteration 10 CC energy: -74.54199401 Energy decrease: 2.1428E-09 + ====================================================================== + + Iteration has converged in 10 steps. + + Final results: + Total CCSDT energy [au]: -74.541994013253 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 2 Beta: 2 + Number of excitations: 178692 + CPU time [min]: 31.176 Wall time [min]: 14.359 + ====================================================================== + Spin case 2 Alpha: 3 Beta: 1 + Number of excitations: 229520 + CPU time [min]: 31.599 Wall time [min]: 14.468 + ====================================================================== + Spin case 3 Alpha: 4 Beta: 0 + Number of excitations: 13016 + CPU time [min]: 31.665 Wall time [min]: 14.484 + ====================================================================== + Spin case 4 Alpha: 2 Beta: 2 + Number of excitations: 344844 + CPU time [min]: 32.632 Wall time [min]: 14.740 + ====================================================================== + Spin case 5 Alpha: 2 Beta: 2 + Number of excitations: 384660 + CPU time [min]: 33.759 Wall time [min]: 15.036 + ====================================================================== + Spin case 6 Alpha: 3 Beta: 1 + Number of excitations: 686232 + CPU time [min]: 34.981 Wall time [min]: 15.355 + ====================================================================== + Spin case 7 Alpha: 3 Beta: 1 + Number of excitations: 237768 + CPU time [min]: 35.423 Wall time [min]: 15.469 + ====================================================================== + Spin case 8 Alpha: 4 Beta: 0 + Number of excitations: 53451 + CPU time [min]: 35.663 Wall time [min]: 15.531 + ====================================================================== + Spin case 9 Alpha: 2 Beta: 2 + Number of excitations: 153684 + CPU time [min]: 36.121 Wall time [min]: 15.650 + ====================================================================== + Spin case 10 Alpha: 2 Beta: 2 + Number of excitations: 742376 + CPU time [min]: 38.254 Wall time [min]: 16.204 + ====================================================================== + Spin case 11 Alpha: 2 Beta: 2 + Number of excitations: 192024 + CPU time [min]: 38.724 Wall time [min]: 16.323 + ====================================================================== + Spin case 12 Alpha: 3 Beta: 1 + Number of excitations: 635072 + CPU time [min]: 39.863 Wall time [min]: 16.617 + ====================================================================== + Spin case 13 Alpha: 3 Beta: 1 + Number of excitations: 710628 + CPU time [min]: 41.101 Wall time [min]: 16.940 + ====================================================================== + Spin case 14 Alpha: 4 Beta: 0 + Number of excitations: 76464 + CPU time [min]: 41.415 Wall time [min]: 17.020 + ====================================================================== + Spin case 15 Alpha: 2 Beta: 2 + Number of excitations: 330940 + CPU time [min]: 42.391 Wall time [min]: 17.274 + ====================================================================== + Spin case 16 Alpha: 2 Beta: 2 + Number of excitations: 370708 + CPU time [min]: 43.435 Wall time [min]: 17.550 + ====================================================================== + Spin case 17 Alpha: 3 Beta: 1 + Number of excitations: 182192 + CPU time [min]: 43.780 Wall time [min]: 17.638 + ====================================================================== + Spin case 18 Alpha: 3 Beta: 1 + Number of excitations: 657620 + CPU time [min]: 44.978 Wall time [min]: 17.956 + ====================================================================== + Spin case 19 Alpha: 4 Beta: 0 + Number of excitations: 45644 + CPU time [min]: 45.170 Wall time [min]: 18.025 + ====================================================================== + Spin case 20 Alpha: 2 Beta: 2 + Number of excitations: 165160 + CPU time [min]: 45.657 Wall time [min]: 18.154 + ====================================================================== + Spin case 21 Alpha: 3 Beta: 1 + Number of excitations: 188752 + CPU time [min]: 46.026 Wall time [min]: 18.247 + ====================================================================== + Spin case 22 Alpha: 4 Beta: 0 + Number of excitations: 9538 + CPU time [min]: 46.070 Wall time [min]: 18.258 + ====================================================================== + Number of 4-fold excitations: 6588985 + + T_2^+ contribution [au]: -0.000010658009 + T_3^+ contribution [au]: -0.000017166419 + T_1^+ * T_2^+ contribution [au]: 0.000000376438 + T_1^+ * contribution [au]: 0.000000219493 + T_2^+ * f_ai contribution [au]: 0.000000000000 + + CPU time [min]: 46.090 Wall time [min]: 18.264 + + Total CCSDT[Q] energy [au]: -74.542004671262 + Total CCSDT(Q)/A energy [au]: -74.542021461243 + Total CCSDT(Q)/B energy [au]: -74.542021618188 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.011757 3a 2b -> 42a 3b + -0.010188 3a 2b -> 46a 4b + 0.010383 4a 2b -> 43a 4b + -0.010188 4a 2b -> 46a 3b + -0.010188 5a 2b -> 44a 4b + -0.010188 5a 2b -> 45a 3b + -0.010188 3a 2b -> 45a 5b + -0.010188 4a 2b -> 44a 5b + 0.010621 2a 2b -> 15a 3b + 0.010621 2a 2b -> 16a 4b + 0.010697 3a 2b -> 6a 3b + -0.021340 3a 2b -> 10a 3b + 0.011477 3a 2b -> 18a 3b + -0.030792 3a 2b -> 19a 3b + -0.018486 3a 2b -> 14a 4b + -0.027066 3a 2b -> 23a 4b + 0.010697 4a 2b -> 6a 4b + 0.011083 4a 2b -> 10a 4b + 0.018243 4a 2b -> 11a 4b + 0.011477 4a 2b -> 18a 4b + 0.010762 4a 2b -> 19a 4b + 0.029342 4a 2b -> 20a 4b + -0.018486 4a 2b -> 14a 3b + -0.027066 4a 2b -> 23a 3b + -0.018486 5a 2b -> 12a 4b + -0.027066 5a 2b -> 21a 4b + -0.018486 5a 2b -> 13a 3b + -0.027066 5a 2b -> 22a 3b + -0.013660 2a 2b -> 18a 18b + 0.010621 2a 2b -> 17a 5b + 0.010068 3a 2b -> 19a 15b + -0.018486 3a 2b -> 13a 5b + -0.027066 3a 2b -> 22a 5b + -0.016236 3a 2b -> 15a 18b + 0.010336 3a 2b -> 31a 18b + -0.018486 4a 2b -> 12a 5b + -0.027066 4a 2b -> 21a 5b + -0.016236 4a 2b -> 16a 18b + 0.010336 4a 2b -> 32a 18b + 0.010697 5a 2b -> 6a 5b + 0.010257 5a 2b -> 10a 5b + -0.018720 5a 2b -> 11a 5b + 0.011477 5a 2b -> 18a 5b + 0.020030 5a 2b -> 19a 5b + -0.023991 5a 2b -> 20a 5b + -0.016236 5a 2b -> 17a 18b + 0.010336 5a 2b -> 33a 18b + -0.015893 4a 5a -> 16a 17a + 0.014538 4a 5a -> 20a 21a + -0.010115 4a 5a -> 17a 32a + 0.010115 4a 5a -> 16a 33a + -0.010569 4a 5a -> 32a 33a + -0.015893 3a 5a -> 15a 17a + -0.013854 3a 5a -> 19a 22a + -0.010115 3a 5a -> 17a 31a + 0.010115 3a 5a -> 15a 33a + -0.010569 3a 5a -> 31a 33a + -0.015893 3a 4a -> 15a 16a + -0.011327 3a 4a -> 19a 23a + -0.010115 3a 4a -> 16a 31a + 0.010115 3a 4a -> 15a 32a + -0.010569 3a 4a -> 31a 32a + + ************************ 2025-02-17 02:01:45 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 77 + Number of diagrams in T^5 equations: 8 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 1956 + Number of restricted diagrams in T^5 equations: 270 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 9.3412E+11 + Probable CPU time per iteration step (hours): 9.34 + Required memory (Mbytes): 1250.8 + Number of intermediates: 974 + Number of intermediates to be stored: 390 + Length of intermediate file (Mbytes): 1654.2 + + ************************ 2025-02-17 02:01:49 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 5 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 79 + Number of 2 -fold excitations: 6574 + Number of 3 -fold excitations: 293270 + Number of 4 -fold excitations: 6588985 + Total number of configurations: 6888909 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 1031.9 + + ====================================================================== + + Spin case 1 Alpha: 3 Beta: 2 + Number of excitations: 1548168 + Spin case 2 Alpha: 4 Beta: 1 + Number of excitations: 719600 + Spin case 3 Alpha: 5 Beta: 0 + Number of excitations: 12366 + Spin case 4 Alpha: 3 Beta: 2 + Number of excitations: 4641492 + Spin case 5 Alpha: 3 Beta: 2 + Number of excitations: 3326568 + Spin case 6 Alpha: 4 Beta: 1 + Number of excitations: 2984616 + Spin case 7 Alpha: 4 Beta: 1 + Number of excitations: 745632 + Spin case 8 Alpha: 5 Beta: 0 + Number of excitations: 67107 + Spin case 9 Alpha: 3 Beta: 2 + Number of excitations: 4297620 + Spin case 10 Alpha: 3 Beta: 2 + Number of excitations: 9967644 + Spin case 11 Alpha: 3 Beta: 2 + Number of excitations: 1662928 + Spin case 12 Alpha: 4 Beta: 1 + Number of excitations: 4293516 + Spin case 13 Alpha: 4 Beta: 1 + Number of excitations: 3091518 + Spin case 14 Alpha: 5 Beta: 0 + Number of excitations: 133330 + Spin case 15 Alpha: 3 Beta: 2 + Number of excitations: 1228464 + Spin case 16 Alpha: 3 Beta: 2 + Number of excitations: 9228448 + Spin case 17 Alpha: 3 Beta: 2 + Number of excitations: 4984608 + Spin case 18 Alpha: 4 Beta: 1 + Number of excitations: 2550304 + Spin case 19 Alpha: 4 Beta: 1 + Number of excitations: 4446444 + Spin case 20 Alpha: 5 Beta: 0 + Number of excitations: 123084 + Spin case 21 Alpha: 3 Beta: 2 + Number of excitations: 2639864 + Spin case 22 Alpha: 3 Beta: 2 + Number of excitations: 4615156 + Spin case 23 Alpha: 4 Beta: 1 + Number of excitations: 525800 + Spin case 24 Alpha: 4 Beta: 1 + Number of excitations: 2641592 + Spin case 25 Alpha: 5 Beta: 0 + Number of excitations: 52802 + Spin case 26 Alpha: 3 Beta: 2 + Number of excitations: 1319560 + Spin case 27 Alpha: 4 Beta: 1 + Number of excitations: 544876 + Spin case 28 Alpha: 5 Beta: 0 + Number of excitations: 8332 + Number of 5 -fold excitations: 72401439 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 492.7508 492.7508 + Integer: 2118.9711 + Total: 2611.7219 2611.7219 + + + ************************ 2025-02-17 02:03:26 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ(P) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 492.8 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 79 + Number of 2-fold excitations: 6574 + Number of 3-fold excitations: 293270 + Number of 4-fold excitations: 6588985 + Total number of determinants: 6888909 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 1031.9 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.370943392437 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.02278178 + CPU time [min]: 21.492 Wall time [min]: 12.770 + + Iteration 1 CC energy: -74.54199401 Energy decrease: 9.0559E-10 + ====================================================================== + Norm of residual vector: 0.00279790 + CPU time [min]: 87.004 Wall time [min]: 69.472 + + Iteration 2 CC energy: -74.54199790 Energy decrease: 0.00000388 + ====================================================================== + Norm of residual vector: 0.00059690 + CPU time [min]: 95.838 Wall time [min]: 71.875 + + Iteration 3 CC energy: -74.54201685 Energy decrease: 0.00001895 + ====================================================================== + Norm of residual vector: 0.00012590 + CPU time [min]: 104.671 Wall time [min]: 74.314 + + Iteration 4 CC energy: -74.54202248 Energy decrease: 0.00000563 + ====================================================================== + Norm of residual vector: 0.00002701 + CPU time [min]: 113.583 Wall time [min]: 76.735 + + Iteration 5 CC energy: -74.54202304 Energy decrease: 0.00000056 + ====================================================================== + Norm of residual vector: 0.00000754 + CPU time [min]: 180.823 Wall time [min]: 157.531 + + Iteration 6 CC energy: -74.54202319 Energy decrease: 0.00000015 + ====================================================================== + Norm of residual vector: 0.00000224 + CPU time [min]: 222.917 Wall time [min]: 188.735 + + Iteration 7 CC energy: -74.54202323 Energy decrease: 0.00000003 + ====================================================================== + Norm of residual vector: 0.00000079 + CPU time [min]: 235.231 Wall time [min]: 193.806 + + Iteration 8 CC energy: -74.54202323 Energy decrease: 0.00000001 + ====================================================================== + + Iteration has converged in 8 steps. + + Final results: + Total CCSDTQ energy [au]: -74.542023233854 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 3 Beta: 2 + Number of excitations: 1548168 + CPU time [min]: 243.344 Wall time [min]: 196.147 + ====================================================================== + Spin case 2 Alpha: 4 Beta: 1 + Number of excitations: 719600 + CPU time [min]: 246.432 Wall time [min]: 197.244 + ====================================================================== + Spin case 3 Alpha: 5 Beta: 0 + Number of excitations: 12366 + CPU time [min]: 246.730 Wall time [min]: 197.425 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 2 + Number of excitations: 4641492 + CPU time [min]: 272.463 Wall time [min]: 211.521 + ====================================================================== + Spin case 5 Alpha: 3 Beta: 2 + Number of excitations: 3326568 + CPU time [min]: 288.589 Wall time [min]: 220.684 + ====================================================================== + Spin case 6 Alpha: 4 Beta: 1 + Number of excitations: 2984616 + CPU time [min]: 306.820 Wall time [min]: 232.570 + ====================================================================== + Spin case 7 Alpha: 4 Beta: 1 + Number of excitations: 745632 + CPU time [min]: 310.924 Wall time [min]: 235.110 + ====================================================================== + Spin case 8 Alpha: 5 Beta: 0 + Number of excitations: 67107 + CPU time [min]: 312.404 Wall time [min]: 235.996 + ====================================================================== + Spin case 9 Alpha: 3 Beta: 2 + Number of excitations: 4297620 + CPU time [min]: 336.803 Wall time [min]: 249.600 + ====================================================================== + Spin case 10 Alpha: 3 Beta: 2 + Number of excitations: 9967644 + CPU time [min]: 388.738 Wall time [min]: 268.927 + ====================================================================== + Spin case 11 Alpha: 3 Beta: 2 + Number of excitations: 1662928 + CPU time [min]: 396.675 Wall time [min]: 271.787 + ====================================================================== + Spin case 12 Alpha: 4 Beta: 1 + Number of excitations: 4293516 + CPU time [min]: 421.537 Wall time [min]: 284.348 + ====================================================================== + Spin case 13 Alpha: 4 Beta: 1 + Number of excitations: 3091518 + CPU time [min]: 439.256 Wall time [min]: 293.894 + ====================================================================== + Spin case 14 Alpha: 5 Beta: 0 + Number of excitations: 133330 + CPU time [min]: 441.794 Wall time [min]: 294.646 + ====================================================================== + Spin case 15 Alpha: 3 Beta: 2 + Number of excitations: 1228464 + CPU time [min]: 446.839 Wall time [min]: 296.205 + ====================================================================== + Spin case 16 Alpha: 3 Beta: 2 + Number of excitations: 9228448 + CPU time [min]: 492.414 Wall time [min]: 309.746 + ====================================================================== + Spin case 17 Alpha: 3 Beta: 2 + Number of excitations: 4984608 + CPU time [min]: 514.312 Wall time [min]: 315.819 + ====================================================================== + Spin case 18 Alpha: 4 Beta: 1 + Number of excitations: 2550304 + CPU time [min]: 527.460 Wall time [min]: 319.499 + ====================================================================== + Spin case 19 Alpha: 4 Beta: 1 + Number of excitations: 4446444 + CPU time [min]: 552.586 Wall time [min]: 326.284 + ====================================================================== + Spin case 20 Alpha: 5 Beta: 0 + Number of excitations: 123084 + CPU time [min]: 554.883 Wall time [min]: 326.923 + ====================================================================== + Spin case 21 Alpha: 3 Beta: 2 + Number of excitations: 2639864 + CPU time [min]: 570.172 Wall time [min]: 331.219 + ====================================================================== + Spin case 22 Alpha: 3 Beta: 2 + Number of excitations: 4615156 + CPU time [min]: 594.878 Wall time [min]: 338.325 + ====================================================================== + Spin case 23 Alpha: 4 Beta: 1 + Number of excitations: 525800 + CPU time [min]: 597.114 Wall time [min]: 338.921 + ====================================================================== + Spin case 24 Alpha: 4 Beta: 1 + Number of excitations: 2641592 + CPU time [min]: 610.555 Wall time [min]: 342.789 + ====================================================================== + Spin case 25 Alpha: 5 Beta: 0 + Number of excitations: 52802 + CPU time [min]: 611.572 Wall time [min]: 343.099 + ====================================================================== + Spin case 26 Alpha: 3 Beta: 2 + Number of excitations: 1319560 + CPU time [min]: 618.487 Wall time [min]: 345.034 + ====================================================================== + Spin case 27 Alpha: 4 Beta: 1 + Number of excitations: 544876 + CPU time [min]: 621.212 Wall time [min]: 345.893 + ====================================================================== + Spin case 28 Alpha: 5 Beta: 0 + Number of excitations: 8332 + CPU time [min]: 621.348 Wall time [min]: 345.944 + ====================================================================== + Number of 5-fold excitations: 72401439 + + T_3^+ contribution [au]: -0.000000054284 + T_1^+ * T_2^+ contribution [au]: 0.000000000767 + T_1^+ * contribution [au]: 0.000000000585 + T_2^+ * f_ai contribution [au]: 0.000000000000 + T_2^+ contribution [au]: 0.000000010466 + + CPU time [min]: 622.064 Wall time [min]: 346.437 + + Total CCSDTQ[P] energy [au]: -74.542023276905 + Total CCSDTQ(P)/A energy [au]: -74.542023276905 + Total CCSDTQ(P)/B energy [au]: -74.542023277087 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.011757 3a 2b -> 42a 3b + -0.010188 3a 2b -> 46a 4b + 0.010384 4a 2b -> 43a 4b + -0.010188 4a 2b -> 46a 3b + -0.010188 5a 2b -> 44a 4b + -0.010188 5a 2b -> 45a 3b + -0.010188 3a 2b -> 45a 5b + -0.010188 4a 2b -> 44a 5b + 0.010629 2a 2b -> 15a 3b + 0.010629 2a 2b -> 16a 4b + 0.010707 3a 2b -> 6a 3b + -0.021353 3a 2b -> 10a 3b + 0.011483 3a 2b -> 18a 3b + -0.030802 3a 2b -> 19a 3b + -0.018497 3a 2b -> 14a 4b + -0.027075 3a 2b -> 23a 4b + 0.010707 4a 2b -> 6a 4b + 0.011090 4a 2b -> 10a 4b + 0.018254 4a 2b -> 11a 4b + 0.011483 4a 2b -> 18a 4b + 0.010766 4a 2b -> 19a 4b + 0.029352 4a 2b -> 20a 4b + -0.018497 4a 2b -> 14a 3b + -0.027075 4a 2b -> 23a 3b + -0.018497 5a 2b -> 12a 4b + -0.027075 5a 2b -> 21a 4b + -0.018497 5a 2b -> 13a 3b + -0.027075 5a 2b -> 22a 3b + -0.013665 2a 2b -> 18a 18b + 0.010629 2a 2b -> 17a 5b + 0.010071 3a 2b -> 19a 15b + -0.018497 3a 2b -> 13a 5b + -0.027075 3a 2b -> 22a 5b + -0.016241 3a 2b -> 15a 18b + 0.010338 3a 2b -> 31a 18b + -0.018497 4a 2b -> 12a 5b + -0.027075 4a 2b -> 21a 5b + -0.016241 4a 2b -> 16a 18b + 0.010338 4a 2b -> 32a 18b + 0.010707 5a 2b -> 6a 5b + 0.010264 5a 2b -> 10a 5b + -0.018731 5a 2b -> 11a 5b + 0.011483 5a 2b -> 18a 5b + 0.020037 5a 2b -> 19a 5b + -0.023999 5a 2b -> 20a 5b + -0.016241 5a 2b -> 17a 18b + 0.010338 5a 2b -> 33a 18b + -0.015898 4a 5a -> 16a 17a + 0.014546 4a 5a -> 20a 21a + -0.010116 4a 5a -> 17a 32a + 0.010116 4a 5a -> 16a 33a + -0.010569 4a 5a -> 32a 33a + -0.015898 3a 5a -> 15a 17a + -0.013861 3a 5a -> 19a 22a + -0.010116 3a 5a -> 17a 31a + 0.010116 3a 5a -> 15a 33a + -0.010569 3a 5a -> 31a 33a + -0.015898 3a 4a -> 15a 16a + -0.011334 3a 4a -> 19a 23a + -0.010116 3a 4a -> 16a 31a + 0.010116 3a 4a -> 15a 32a + -0.010569 3a 4a -> 31a 32a + + ************************ 2025-02-17 07:49:54 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 2035 + Number of restricted diagrams in T^5 equations: 3948 + Number of restricted diagrams in T^6 equations: 730 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.2334E+13 + Probable CPU time per iteration step (hours): 223.34 + Required memory (Mbytes): 4854.8 + Number of intermediates: 1675 + Number of intermediates to be stored: 698 + Length of intermediate file (Mbytes): 62692.2 + + ************************ 2025-02-17 07:49:58 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 6 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 79 + Number of 2 -fold excitations: 6574 + Number of 3 -fold excitations: 293270 + Number of 4 -fold excitations: 6588985 + Number of 5 -fold excitations: 72401439 + Total number of configurations: 79290348 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 31931.7 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 4840086 + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 688608 + Spin case 3 Alpha: 4 Beta: 2 + Number of excitations: 20126718 + Spin case 4 Alpha: 4 Beta: 2 + Number of excitations: 10404420 + Spin case 5 Alpha: 5 Beta: 1 + Number of excitations: 3734370 + Spin case 6 Alpha: 5 Beta: 1 + Number of excitations: 713340 + Spin case 7 Alpha: 4 Beta: 2 + Number of excitations: 29015520 + Spin case 8 Alpha: 4 Beta: 2 + Number of excitations: 43242372 + Spin case 9 Alpha: 4 Beta: 2 + Number of excitations: 5199886 + Spin case 10 Alpha: 5 Beta: 1 + Number of excitations: 7455064 + Spin case 11 Alpha: 5 Beta: 1 + Number of excitations: 3868584 + Spin case 12 Alpha: 4 Beta: 2 + Number of excitations: 17201592 + Spin case 13 Alpha: 4 Beta: 2 + Number of excitations: 62318790 + Spin case 14 Alpha: 4 Beta: 2 + Number of excitations: 21619026 + Spin case 15 Alpha: 5 Beta: 1 + Number of excitations: 6881328 + Spin case 16 Alpha: 5 Beta: 1 + Number of excitations: 7721724 + Spin case 17 Alpha: 4 Beta: 2 + Number of excitations: 3534552 + Spin case 18 Alpha: 4 Beta: 2 + Number of excitations: 36956368 + Spin case 19 Alpha: 4 Beta: 2 + Number of excitations: 31162278 + Spin case 20 Alpha: 5 Beta: 1 + Number of excitations: 2936896 + Spin case 21 Alpha: 5 Beta: 1 + Number of excitations: 7127496 + Spin case 22 Alpha: 4 Beta: 2 + Number of excitations: 7599068 + Spin case 23 Alpha: 4 Beta: 2 + Number of excitations: 18476744 + Spin case 24 Alpha: 5 Beta: 1 + Number of excitations: 461420 + Spin case 25 Alpha: 5 Beta: 1 + Number of excitations: 3042500 + Spin case 26 Alpha: 4 Beta: 2 + Number of excitations: 3797452 + Spin case 27 Alpha: 5 Beta: 1 + Number of excitations: 478084 + Number of 6 -fold excitations: 360604286 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 7022.1535 7022.1535 + Integer: 2174.0573 + Total: 9196.2108 9196.2108 + + + ************************ 2025-02-17 07:52:11 ************************* + Executing mrcc... + + ********************************************************************** + CC(5)(6) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 7022.2 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 79 + Number of 2-fold excitations: 6574 + Number of 3-fold excitations: 293270 + Number of 4-fold excitations: 6588985 + Number of 5-fold excitations: 72401439 + Total number of determinants: 79290348 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 31931.7 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.370943392437 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00219679 + CPU time [min]: 125.216 Wall time [min]: 43.484 + + Iteration 1 CC energy: -74.54202323 Energy decrease: 1.0114E-09 + ====================================================================== + Norm of residual vector: 0.00025257 + CPU time [min]: 246.606 Wall time [min]: 83.369 + + Iteration 2 CC energy: -74.54202324 Energy decrease: 1.5177E-10 + ====================================================================== + Norm of residual vector: 0.00005218 + CPU time [min]: 369.422 Wall time [min]: 120.933 + + Iteration 3 CC energy: -74.54202322 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000960 + CPU time [min]: 495.428 Wall time [min]: 157.190 + + Iteration 4 CC energy: -74.54202334 Energy decrease: 0.00000011 + ====================================================================== + Norm of residual vector: 0.00000211 + CPU time [min]: 620.265 Wall time [min]: 193.170 + + Iteration 5 CC energy: -74.54202337 Energy decrease: 0.00000004 + ====================================================================== + Norm of residual vector: 0.00000048 + CPU time [min]: 745.831 Wall time [min]: 229.709 + + Iteration 6 CC energy: -74.54202338 Energy decrease: 0.00000001 + ====================================================================== + + Iteration has converged in 6 steps. + + Final results: + Total CCSDTQP energy [au]: -74.542023377906 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 4840086 + CPU time [min]: 879.248 Wall time [min]: 296.414 + ====================================================================== + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 688608 + CPU time [min]: 906.146 Wall time [min]: 303.558 + ====================================================================== + Spin case 3 Alpha: 4 Beta: 2 + Number of excitations: 20126718 + CPU time [min]: 1398.892 Wall time [min]: 446.213 + ====================================================================== + Spin case 4 Alpha: 4 Beta: 2 + Number of excitations: 10404420 + CPU time [min]: 1649.881 Wall time [min]: 513.459 + ====================================================================== + Spin case 5 Alpha: 5 Beta: 1 + Number of excitations: 3734370 + CPU time [min]: 1811.927 Wall time [min]: 555.227 + ====================================================================== + Spin case 6 Alpha: 5 Beta: 1 + Number of excitations: 713340 + CPU time [min]: 1842.706 Wall time [min]: 564.548 + ====================================================================== + Spin case 7 Alpha: 4 Beta: 2 + Number of excitations: 29015520 + CPU time [min]: 2560.585 Wall time [min]: 755.223 + ====================================================================== + Spin case 8 Alpha: 4 Beta: 2 + Number of excitations: 43242372 + CPU time [min]: 3476.184 Wall time [min]: 993.606 + ====================================================================== + Spin case 9 Alpha: 4 Beta: 2 + Number of excitations: 5199886 + CPU time [min]: 3591.471 Wall time [min]: 1023.981 + ====================================================================== + Spin case 10 Alpha: 5 Beta: 1 + Number of excitations: 7455064 + CPU time [min]: 3980.725 Wall time [min]: 1130.676 + ====================================================================== + Spin case 11 Alpha: 5 Beta: 1 + Number of excitations: 3868584 + CPU time [min]: 4161.501 Wall time [min]: 1179.714 + ====================================================================== + Spin case 12 Alpha: 4 Beta: 2 + Number of excitations: 17201592 + CPU time [min]: 4562.287 Wall time [min]: 1288.819 + ====================================================================== + Spin case 13 Alpha: 4 Beta: 2 + Number of excitations: 62318790 + CPU time [min]: 6152.673 Wall time [min]: 1716.753 + ====================================================================== + Spin case 14 Alpha: 4 Beta: 2 + Number of excitations: 21619026 + CPU time [min]: 6655.791 Wall time [min]: 1861.789 + ====================================================================== + Spin case 15 Alpha: 5 Beta: 1 + Number of excitations: 6881328 + CPU time [min]: 7007.987 Wall time [min]: 1962.920 + ====================================================================== + Spin case 16 Alpha: 5 Beta: 1 + Number of excitations: 7721724 + CPU time [min]: 7420.275 Wall time [min]: 2073.328 + ====================================================================== + Spin case 17 Alpha: 4 Beta: 2 + Number of excitations: 3534552 + CPU time [min]: 7492.388 Wall time [min]: 2093.772 + ====================================================================== + Spin case 18 Alpha: 4 Beta: 2 + Number of excitations: 36956368 + CPU time [min]: 8277.624 Wall time [min]: 2306.176 + ====================================================================== + Spin case 19 Alpha: 4 Beta: 2 + Number of excitations: 31162278 + CPU time [min]: 9022.347 Wall time [min]: 2506.482 + ====================================================================== + Spin case 20 Alpha: 5 Beta: 1 + Number of excitations: 2936896 + CPU time [min]: 9157.435 Wall time [min]: 2542.160 + ====================================================================== + Spin case 21 Alpha: 5 Beta: 1 + Number of excitations: 7127496 + CPU time [min]: 9522.227 Wall time [min]: 2637.212 + ====================================================================== + Spin case 22 Alpha: 4 Beta: 2 + Number of excitations: 7599068 + CPU time [min]: 9689.178 Wall time [min]: 2686.012 + ====================================================================== + Spin case 23 Alpha: 4 Beta: 2 + Number of excitations: 18476744 + CPU time [min]: 10134.873 Wall time [min]: 2805.867 + ====================================================================== + Spin case 24 Alpha: 5 Beta: 1 + Number of excitations: 461420 + CPU time [min]: 10159.334 Wall time [min]: 2812.616 + ====================================================================== + Spin case 25 Alpha: 5 Beta: 1 + Number of excitations: 3042500 + CPU time [min]: 10288.838 Wall time [min]: 2845.727 + ====================================================================== + Spin case 26 Alpha: 4 Beta: 2 + Number of excitations: 3797452 + CPU time [min]: 10363.616 Wall time [min]: 2865.110 + ====================================================================== + Spin case 27 Alpha: 5 Beta: 1 + Number of excitations: 478084 + CPU time [min]: 10381.968 Wall time [min]: 2869.999 + ====================================================================== + Number of 6-fold excitations: 360604286 + + T_2^+ contribution [au]: -0.000000000104 + T_2^+ contribution [au]: -0.000000000021 + T_3^+ contribution [au]: -0.000000000123 + T_1^+ * T_2^+ contribution [au]: 0.000000000004 + T_1^+ * contribution [au]: 0.000000000002 + T_2^+ * f_ai contribution [au]: 0.000000000000 + + CPU time [min]: 10392.673 Wall time [min]: 2874.270 + + Total CC(5)[6] energy [au]: -74.542023378010 + Total CC(5)(6)/A energy [au]: -74.542023378150 + Total CC(5)(6)/B energy [au]: -74.542023378151 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.011757 3a 2b -> 42a 3b + -0.010188 3a 2b -> 46a 4b + 0.010384 4a 2b -> 43a 4b + -0.010188 4a 2b -> 46a 3b + -0.010188 5a 2b -> 44a 4b + -0.010188 5a 2b -> 45a 3b + -0.010188 3a 2b -> 45a 5b + -0.010188 4a 2b -> 44a 5b + 0.010629 2a 2b -> 15a 3b + 0.010629 2a 2b -> 16a 4b + 0.010707 3a 2b -> 6a 3b + -0.021353 3a 2b -> 10a 3b + 0.011483 3a 2b -> 18a 3b + -0.030802 3a 2b -> 19a 3b + -0.018497 3a 2b -> 14a 4b + -0.027075 3a 2b -> 23a 4b + 0.010707 4a 2b -> 6a 4b + 0.011090 4a 2b -> 10a 4b + 0.018254 4a 2b -> 11a 4b + 0.011483 4a 2b -> 18a 4b + 0.010766 4a 2b -> 19a 4b + 0.029352 4a 2b -> 20a 4b + -0.018497 4a 2b -> 14a 3b + -0.027075 4a 2b -> 23a 3b + -0.018497 5a 2b -> 12a 4b + -0.027075 5a 2b -> 21a 4b + -0.018497 5a 2b -> 13a 3b + -0.027075 5a 2b -> 22a 3b + -0.013665 2a 2b -> 18a 18b + 0.010629 2a 2b -> 17a 5b + 0.010071 3a 2b -> 19a 15b + -0.018497 3a 2b -> 13a 5b + -0.027075 3a 2b -> 22a 5b + -0.016241 3a 2b -> 15a 18b + 0.010338 3a 2b -> 31a 18b + -0.018497 4a 2b -> 12a 5b + -0.027075 4a 2b -> 21a 5b + -0.016241 4a 2b -> 16a 18b + 0.010338 4a 2b -> 32a 18b + 0.010707 5a 2b -> 6a 5b + 0.010264 5a 2b -> 10a 5b + -0.018731 5a 2b -> 11a 5b + 0.011483 5a 2b -> 18a 5b + 0.020037 5a 2b -> 19a 5b + -0.023999 5a 2b -> 20a 5b + -0.016241 5a 2b -> 17a 18b + 0.010338 5a 2b -> 33a 18b + -0.015897 4a 5a -> 16a 17a + 0.014546 4a 5a -> 20a 21a + -0.010116 4a 5a -> 17a 32a + 0.010116 4a 5a -> 16a 33a + -0.010569 4a 5a -> 32a 33a + -0.015897 3a 5a -> 15a 17a + -0.013861 3a 5a -> 19a 22a + -0.010116 3a 5a -> 17a 31a + 0.010116 3a 5a -> 15a 33a + -0.010569 3a 5a -> 31a 33a + -0.015897 3a 4a -> 15a 16a + -0.011334 3a 4a -> 19a 23a + -0.010116 3a 4a -> 16a 31a + 0.010116 3a 4a -> 15a 32a + -0.010569 3a 4a -> 31a 32a + + ************************ 2025-02-19 07:46:33 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 138 + Number of diagrams in T^7 equations: 20 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 2035 + Number of restricted diagrams in T^5 equations: 4044 + Number of restricted diagrams in T^6 equations: 7427 + Number of restricted diagrams in T^7 equations: 1678 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 3.2052E+14 + Probable CPU time per iteration step (hours): 3205.15 + Required memory (Mbytes): 9189.5 + Number of intermediates: 2690 + Number of intermediates to be stored: 1076 + Length of intermediate file (Mbytes): 190649.8 + + ************************ 2025-02-19 07:46:40 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 7 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 79 + Number of 2 -fold excitations: 6574 + Number of 3 -fold excitations: 293270 + Number of 4 -fold excitations: 6588985 + Number of 5 -fold excitations: 72401439 + Number of 6 -fold excitations: 360604286 + Total number of configurations: 439894634 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 91448.5 + + ====================================================================== + + Spin case 1 Alpha: 5 Beta: 2 + Number of excitations: 4644540 + Spin case 2 Alpha: 5 Beta: 2 + Number of excitations: 25161492 + Spin case 3 Alpha: 5 Beta: 2 + Number of excitations: 9979632 + Spin case 4 Alpha: 5 Beta: 2 + Number of excitations: 50309724 + Spin case 5 Alpha: 5 Beta: 2 + Number of excitations: 54069165 + Spin case 6 Alpha: 5 Beta: 2 + Number of excitations: 4988844 + Spin case 7 Alpha: 5 Beta: 2 + Number of excitations: 46437480 + Spin case 8 Alpha: 5 Beta: 2 + Number of excitations: 108080220 + Spin case 9 Alpha: 5 Beta: 2 + Number of excitations: 27028677 + Spin case 10 Alpha: 5 Beta: 2 + Number of excitations: 19786500 + Spin case 11 Alpha: 5 Beta: 2 + Number of excitations: 99761976 + Spin case 12 Alpha: 5 Beta: 2 + Number of excitations: 54037256 + Spin case 13 Alpha: 5 Beta: 2 + Number of excitations: 3108492 + Spin case 14 Alpha: 5 Beta: 2 + Number of excitations: 42519904 + Spin case 15 Alpha: 5 Beta: 2 + Number of excitations: 49878144 + Spin case 16 Alpha: 5 Beta: 2 + Number of excitations: 6680990 + Spin case 17 Alpha: 5 Beta: 2 + Number of excitations: 21254948 + Spin case 18 Alpha: 5 Beta: 2 + Number of excitations: 3339202 + Number of 7 -fold excitations: 631067186 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 21314.2203 21314.2203 + Integer: 2196.3735 + Total: 23510.5937 23510.5937 + + + ************************ 2025-02-19 07:49:52 ************************* + Executing mrcc... + + ********************************************************************** + CC(6)(7) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 21314.2 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 79 + Number of 2-fold excitations: 6574 + Number of 3-fold excitations: 293270 + Number of 4-fold excitations: 6588985 + Number of 5-fold excitations: 72401439 + Number of 6-fold excitations: 360604286 + Total number of determinants: 439894634 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 91448.5 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.370943392437 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00014329 + CPU time [min]: 1599.720 Wall time [min]: 2249.360 + + Iteration 1 CC energy: -74.54202338 Energy decrease: 5.7817E-10 + ====================================================================== + Norm of residual vector: 0.00000947 + CPU time [min]: 2926.397 Wall time [min]: 2694.586 + + Iteration 2 CC energy: -74.54202338 Energy decrease: 2.6064E-10 + ====================================================================== + Norm of residual vector: 0.00000085 + CPU time [min]: 4219.369 Wall time [min]: 3169.169 + + Iteration 3 CC energy: -74.54202338 Energy decrease: 1.9769E-10 + ====================================================================== + + Iteration has converged in 3 steps. + + Final results: + Total CC(6) energy [au]: -74.542023378942 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 5 Beta: 2 + Number of excitations: 4644540 + CPU time [min]: 5065.445 Wall time [min]: 3466.273 + ====================================================================== + Spin case 2 Alpha: 5 Beta: 2 + Number of excitations: 25161492 + CPU time [min]: 9037.242 Wall time [min]: 4591.487 + ====================================================================== + Spin case 3 Alpha: 5 Beta: 2 + Number of excitations: 9979632 + CPU time [min]: 10458.497 Wall time [min]: 5003.190 + ====================================================================== + Spin case 4 Alpha: 5 Beta: 2 + Number of excitations: 50309724 diff --git a/O+/NR/AE/PySCF-MRCC/aCV3Z/CC7/pyscf.out b/O+/NR/AE/PySCF-MRCC/aCV3Z/CC7/pyscf.out new file mode 100644 index 0000000..3573baf --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV3Z/CC7/pyscf.out @@ -0,0 +1,8128 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Cation/+1/AE/aCV3Z/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCVTZ-EMSL.gbs', 'O') + }, + charge = 1, + spin = 3, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 4000, +) +mf = mol.UHF().set(conv_tol=1e-14,max_cycle=9999,ddm_tol=1e-14,direct_scf_tol=1e-14,chkfile=name+'.chk',init_guess='atom',irrep_nelec={'Ag': 4, 'B3u':1 , 'B2u':1 ,'B1u':1 }) +mf.kernel() + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nc10354.narval.calcul.quebec', release='4.18.0-553.40.1.el8_10.x86_64', version='#1 SMP Thu Feb 13 13:28:49 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Mon Feb 17 01:10:13 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 7 +[INPUT] charge = 1 +[INPUT] spin (= nelec alpha-beta = 2S) = 3 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [1 /1 ] 21.032 1 +[INPUT] 0 0 [10 /2 ] 15330 0.000508 -0.000115 + 2299 0.003929 -0.000895 + 522.4 0.020243 -0.004636 + 147.3 0.079181 -0.018724 + 47.55 0.230687 -0.058463 + 16.76 0.433118 -0.136463 + 6.207 0.35026 -0.17574 + 1.752 0.042728 0.160934 + 0.6882 -0.008154 0.603418 + 0.2384 0.002381 0.378765 +[INPUT] 0 0 [1 /1 ] 7.845 1 +[INPUT] 0 0 [1 /1 ] 1.752 1 +[INPUT] 0 0 [1 /1 ] 0.2384 1 +[INPUT] 0 0 [1 /1 ] 0.07376 1 +[INPUT] 1 0 [1 /1 ] 57.437 1 +[INPUT] 1 0 [1 /1 ] 15.159 1 +[INPUT] 1 0 [1 /1 ] 0.7156 1 +[INPUT] 1 0 [5 /1 ] 34.46 0.015928 + 7.749 0.09974 + 2.28 0.310492 + 0.7156 0.491026 + 0.214 0.336337 +[INPUT] 1 0 [1 /1 ] 0.214 1 +[INPUT] 1 0 [1 /1 ] 0.05974 1 +[INPUT] 2 0 [1 /1 ] 15.858 1 +[INPUT] 2 0 [1 /1 ] 2.314 1 +[INPUT] 2 0 [1 /1 ] 0.645 1 +[INPUT] 2 0 [1 /1 ] 0.214 1 +[INPUT] 3 0 [1 /1 ] 1.428 1 +[INPUT] 3 0 [1 /1 ] 0.5 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 15 +num. orbitals of irrep B1g = 4 +num. orbitals of irrep B2g = 4 +num. orbitals of irrep B3g = 4 +num. orbitals of irrep Au = 2 +num. orbitals of irrep B1u = 10 +num. orbitals of irrep B2u = 10 +num. orbitals of irrep B3u = 10 +number of shells = 18 +number of NR pGTOs = 79 +number of NR cGTOs = 59 +basis = {'O': [[0, [21.032, 1.0]], [0, [15330.0, 0.000508, -0.000115], [2299.0, 0.003929, -0.000895], [522.4, 0.020243, -0.004636], [147.3, 0.079181, -0.018724], [47.55, 0.230687, -0.058463], [16.76, 0.433118, -0.136463], [6.207, 0.35026, -0.17574], [1.752, 0.042728, 0.160934], [0.6882, -0.008154, 0.603418], [0.2384, 0.002381, 0.378765]], [0, [7.845, 1.0]], [0, [1.752, 1.0]], [0, [0.2384, 1.0]], [0, [0.07376, 1.0]], [1, [57.437, 1.0]], [1, [15.159, 1.0]], [1, [0.7156, 1.0]], [1, [34.46, 0.015928], [7.749, 0.09974], [2.28, 0.310492], [0.7156, 0.491026], [0.214, 0.336337]], [1, [0.214, 1.0]], [1, [0.05974, 1.0]], [2, [15.858, 1.0]], [2, [2.314, 1.0]], [2, [0.645, 1.0]], [2, [0.214, 1.0]], [3, [1.428, 1.0]], [3, [0.5, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [21.032] +bas 1, expnt(s) = [1.533e+04 2.299e+03 5.224e+02 1.473e+02 4.755e+01 1.676e+01 6.207e+00 + 1.752e+00 6.882e-01 2.384e-01] +bas 2, expnt(s) = [7.845] +bas 3, expnt(s) = [1.752] +bas 4, expnt(s) = [0.2384] +bas 5, expnt(s) = [0.07376] +bas 6, expnt(s) = [57.437] +bas 7, expnt(s) = [15.159] +bas 8, expnt(s) = [0.7156] +bas 9, expnt(s) = [34.46 7.749 2.28 0.7156 0.214 ] +bas 10, expnt(s) = [0.214] +bas 11, expnt(s) = [0.05974] +bas 12, expnt(s) = [15.858] +bas 13, expnt(s) = [2.314] +bas 14, expnt(s) = [0.645] +bas 15, expnt(s) = [0.214] +bas 16, expnt(s) = [1.428] +bas 17, expnt(s) = [0.5] +CPU time: 0.96 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 1 1 0 24 25 0] + [ 0 0 10 2 0 26 36 0] + [ 0 0 1 1 0 56 57 0] + [ 0 0 1 1 0 58 59 0] + [ 0 0 1 1 0 60 61 0] + [ 0 0 1 1 0 62 63 0] + [ 0 1 1 1 0 64 65 0] + [ 0 1 1 1 0 66 67 0] + [ 0 1 1 1 0 68 69 0] + [ 0 1 5 1 0 70 75 0] + [ 0 1 1 1 0 80 81 0] + [ 0 1 1 1 0 82 83 0] + [ 0 2 1 1 0 84 85 0] + [ 0 2 1 1 0 86 87 0] + [ 0 2 1 1 0 88 89 0] + [ 0 2 1 1 0 90 91 0] + [ 0 3 1 1 0 92 93 0] + [ 0 3 1 1 0 94 95 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 2.10320000e+01 2.48127817e+01 1.53300000e+04 2.29900000e+03 + 5.22400000e+02 1.47300000e+02 4.75500000e+01 1.67600000e+01 + 6.20700000e+00 1.75200000e+00 6.88200000e-01 2.38400000e-01 + 1.76821499e+00 3.29572524e+00 5.58845801e+00 8.45839150e+00 + 1.05536030e+01 9.06413748e+00 3.47989863e+00 1.64390941e-01 + -1.55658001e-02 2.05236134e-03 -4.00285362e-01 -7.50745117e-01 + -1.27985584e+00 -2.00016556e+00 -2.67460246e+00 -2.85585187e+00 + -1.74601184e+00 6.19175316e-01 1.15191256e+00 3.26486164e-01 + 7.84500000e+00 1.18429456e+01 1.75200000e+00 3.84738459e+00 + 2.38400000e-01 8.61975084e-01 7.37600000e-02 3.57586163e-01 + 5.74370000e+01 4.61290040e+02 1.51590000e+01 8.72614818e+01 + 7.15600000e-01 1.92009319e+00 3.44600000e+01 7.74900000e+00 + 2.28000000e+00 7.15600000e-01 2.14000000e-01 3.87962258e+00 + 3.76192887e+00 2.53777499e+00 9.42815131e-01 1.42815716e-01 + 2.14000000e-01 4.24621137e-01 5.97400000e-02 8.61620286e-02 + 1.58580000e+01 3.28824456e+02 2.31400000e+00 1.13283134e+01 + 6.45000000e-01 1.21132000e+00 2.14000000e-01 1.75692608e-01 + 1.42800000e+00 4.39692268e+00 5.00000000e-01 4.14660695e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-14 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-14 +SCF max_cycles = 9999 +direct_scf = True +direct_scf_tol = 1e-14 +chkfile to save SCF result = out.chk +max_memory 4000 MB (current use 90 MB) +number electrons alpha = 5 beta = 2 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 592.9846288913163 +Set gradient conv threshold to 1e-07 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = AtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmpzrnc8j5s +max_memory 4000 MB (current use 90 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999645577852298 +E1 = -103.08564136277478 E_coul = 28.803771879068094 +init E= -74.2818694837067 +l = 0 e_0 = -20.7013869 +l = 0 e_1 = -1.26317647 +l = 0 e_2 = 0.156151805 +l = 0 e_3 = 1.09561719 +l = 0 e_4 = 5.12599563 +l = 0 e_5 = 27.9523001 +l = 0 e_6 = 148.236535 +l = 1 e_0 = -0.390334606 +l = 1 e_1 = 0.162880429 +l = 1 e_2 = 0.915691472 +l = 1 e_3 = 3.99524755 +l = 1 e_4 = 25.897018 +l = 1 e_5 = 138.102977 +l = 2 e_0 = 0.641295473 +l = 2 e_1 = 2.11192226 +l = 2 e_2 = 6.91589745 +l = 2 e_3 = 43.7877657 +l = 3 e_0 = 2.02343898 +l = 3 e_1 = 6.39933653 + CPU time for initialize scf 0.52 sec, wall time 0.31 sec +l = 0 e_0 = -20.7013869 +l = 0 e_1 = -1.26317647 +l = 0 e_2 = 0.156151805 +l = 0 e_3 = 1.09561719 +l = 0 e_4 = 5.12599563 +l = 0 e_5 = 27.9523001 +l = 0 e_6 = 148.236535 +l = 1 e_0 = -0.390334606 +l = 1 e_1 = 0.162880429 +l = 1 e_2 = 0.915691472 +l = 1 e_3 = 3.99524755 +l = 1 e_4 = 25.897018 +l = 1 e_5 = 138.102977 +l = 2 e_0 = 0.641295473 +l = 2 e_1 = 2.11192226 +l = 2 e_2 = 6.91589745 +l = 2 e_3 = 43.7877657 +l = 3 e_0 = 2.02343898 +l = 3 e_1 = 6.39933653 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.36501171028166 E_coul = 28.07437171362959 +cycle= 1 E= -74.2906399966521 delta_E= -0.00877 |g|= 0 |ddm|= 0.148 + CPU time for cycle= 1 0.02 sec, wall time 0.01 sec +diis-norm(errvec)=0.137835 +diis-c [-0.0189986 1. ] +l = 0 e_0 = -20.8797622 +l = 0 e_1 = -1.33411451 +l = 0 e_2 = 0.150003946 +l = 0 e_3 = 1.06542537 +l = 0 e_4 = 5.04403284 +l = 0 e_5 = 27.8009588 +l = 0 e_6 = 148.051321 +l = 1 e_0 = -0.447732774 +l = 1 e_1 = 0.159636662 +l = 1 e_2 = 0.88935001 +l = 1 e_3 = 3.91237537 +l = 1 e_4 = 25.7375937 +l = 1 e_5 = 137.91533 +l = 2 e_0 = 0.631709556 +l = 2 e_1 = 2.07390693 +l = 2 e_2 = 6.82648025 +l = 2 e_3 = 43.6211211 +l = 3 e_0 = 2.00640443 +l = 3 e_1 = 6.33872015 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.74175688767596 E_coul = 28.449817438810893 +cycle= 2 E= -74.2919394488651 delta_E= -0.0013 |g|= 0 |ddm|= 0.065 + CPU time for cycle= 2 0.04 sec, wall time 0.02 sec +diis-norm(errvec)=0.0599662 +diis-c [-3.06929537e-04 2.95515653e-01 7.04484347e-01] +l = 0 e_0 = -20.8137564 +l = 0 e_1 = -1.31128506 +l = 0 e_2 = 0.152010353 +l = 0 e_3 = 1.07498096 +l = 0 e_4 = 5.07274457 +l = 0 e_5 = 27.8565549 +l = 0 e_6 = 148.119986 +l = 1 e_0 = -0.425904026 +l = 1 e_1 = 0.160974502 +l = 1 e_2 = 0.899396795 +l = 1 e_3 = 3.94322655 +l = 1 e_4 = 25.7963435 +l = 1 e_5 = 137.984766 +l = 2 e_0 = 0.635151756 +l = 2 e_1 = 2.08773076 +l = 2 e_2 = 6.85936681 +l = 2 e_3 = 43.6829532 +l = 3 e_0 = 2.0124609 +l = 3 e_1 = 6.3606902 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.60753353288979 E_coul = 28.31519582474513 +cycle= 3 E= -74.2923377081447 delta_E= -0.000398 |g|= 0 |ddm|= 0.0269 + CPU time for cycle= 3 0.02 sec, wall time 0.01 sec +diis-norm(errvec)=0.00671987 +diis-c [-7.69710192e-07 -1.01683703e-01 -1.17555732e-01 1.21923944e+00] +l = 0 e_0 = -20.8171434 +l = 0 e_1 = -1.31344527 +l = 0 e_2 = 0.151811039 +l = 0 e_3 = 1.07408766 +l = 0 e_4 = 5.07086922 +l = 0 e_5 = 27.853512 +l = 0 e_6 = 148.116887 +l = 1 e_0 = -0.426811671 +l = 1 e_1 = 0.160932576 +l = 1 e_2 = 0.898960093 +l = 1 e_3 = 3.9417426 +l = 1 e_4 = 25.793244 +l = 1 e_5 = 137.981474 +l = 2 e_0 = 0.63494843 +l = 2 e_1 = 2.08700954 +l = 2 e_2 = 6.85767183 +l = 2 e_3 = 43.6796759 +l = 3 e_0 = 2.0121122 +l = 3 e_1 = 6.35953424 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61554213519807 E_coul = 28.323200033981706 +cycle= 4 E= -74.2923421012164 delta_E= -4.39e-06 |g|= 0 |ddm|= 0.00613 + CPU time for cycle= 4 0.03 sec, wall time 0.01 sec +diis-norm(errvec)=0.000176746 +diis-c [-4.64011101e-09 4.21903692e-03 5.56247573e-03 -7.05628349e-02 + 1.06078132e+00] +l = 0 e_0 = -20.8172436 +l = 0 e_1 = -1.31351182 +l = 0 e_2 = 0.151790743 +l = 0 e_3 = 1.07404265 +l = 0 e_4 = 5.0707935 +l = 0 e_5 = 27.8534136 +l = 0 e_6 = 148.116803 +l = 1 e_0 = -0.426853641 +l = 1 e_1 = 0.160924342 +l = 1 e_2 = 0.898923147 +l = 1 e_3 = 3.94167386 +l = 1 e_4 = 25.7931469 +l = 1 e_5 = 137.981384 +l = 2 e_0 = 0.634925589 +l = 2 e_1 = 2.08696386 +l = 2 e_2 = 6.85759629 +l = 2 e_3 = 43.6795724 +l = 3 e_0 = 2.01207707 +l = 3 e_1 = 6.35947096 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61575658078348 E_coul = 28.323414474813784 +cycle= 5 E= -74.2923421059697 delta_E= -4.75e-09 |g|= 0 |ddm|= 0.000243 + CPU time for cycle= 5 0.02 sec, wall time 0.01 sec +diis-norm(errvec)=1.13033e-05 +diis-c [-1.40151483e-11 -1.21950169e-04 -2.98223114e-04 4.49908516e-03 + -1.68368930e-01 1.16429002e+00] +l = 0 e_0 = -20.8172435 +l = 0 e_1 = -1.31351439 +l = 0 e_2 = 0.151789016 +l = 0 e_3 = 1.07404104 +l = 0 e_4 = 5.07079225 +l = 0 e_5 = 27.8534136 +l = 0 e_6 = 148.116802 +l = 1 e_0 = -0.426855006 +l = 1 e_1 = 0.160923806 +l = 1 e_2 = 0.898921282 +l = 1 e_3 = 3.94167258 +l = 1 e_4 = 25.7931469 +l = 1 e_5 = 137.981384 +l = 2 e_0 = 0.634923422 +l = 2 e_1 = 2.08696174 +l = 2 e_2 = 6.85759518 +l = 2 e_3 = 43.6795727 +l = 3 e_0 = 2.01207415 +l = 3 e_1 = 6.35946892 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61573793328265 E_coul = 28.32339582725029 +cycle= 6 E= -74.2923421060324 delta_E= -6.27e-11 |g|= 0 |ddm|= 2.14e-05 + CPU time for cycle= 6 0.03 sec, wall time 0.01 sec +diis-norm(errvec)=1.79631e-06 +diis-c [-1.67079383e-13 -1.62261180e-05 1.01369297e-05 -1.12018195e-05 + 6.13111925e-03 -8.02536903e-02 1.07413986e+00] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.31351529 +l = 0 e_2 = 0.151788849 +l = 0 e_3 = 1.07404056 +l = 0 e_4 = 5.07079123 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855765 +l = 1 e_1 = 0.160923735 +l = 1 e_2 = 0.898920834 +l = 1 e_3 = 3.94167157 +l = 1 e_4 = 25.7931455 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.63492316 +l = 2 e_1 = 2.08696111 +l = 2 e_2 = 6.85759405 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207373 +l = 3 e_1 = 6.35946799 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056461579 E_coul = 28.323398458583032 +cycle= 7 E= -74.2923421060328 delta_E= -4.12e-13 |g|= 0 |ddm|= 1.16e-06 + CPU time for cycle= 7 0.02 sec, wall time 0.01 sec +diis-norm(errvec)=4.74642e-08 +diis-c [-3.14863951e-16 2.30592272e-06 1.09369743e-06 -2.25021928e-05 + 2.99421041e-04 1.90269875e-03 -1.02891355e-01 1.10070834e+00] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855777 +l = 1 e_1 = 0.160923733 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574057048081 E_coul = 28.323398464448196 +cycle= 8 E= -74.2923421060326 delta_E= 1.56e-13 |g|= 0 |ddm|= 3.68e-08 + CPU time for cycle= 8 0.03 sec, wall time 0.01 sec +diis-norm(errvec)=3.39369e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 7.77091914e-18 1.08922443e-06 5.33893773e-07 -1.08343352e-05 + 1.52632152e-04 8.11231374e-04 -4.73032747e-02 4.95747033e-01 + 5.50601590e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923733 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056794134 E_coul = 28.323398461908653 +cycle= 9 E= -74.2923421060327 delta_E= -8.53e-14 |g|= 0 |ddm|= 9.2e-10 + CPU time for cycle= 9 0.03 sec, wall time 0.01 sec +diis-norm(errvec)=1.69034e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.22139253e-16 3.53314481e-01 -4.73854384e-07 2.34485162e-06 + 2.82790298e-05 6.55067825e-04 -2.74412531e-02 3.20315638e-01 + 3.53125917e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056493686 E_coul = 28.323398458904183 +cycle= 10 E= -74.2923421060327 delta_E= 1.42e-14 |g|= 0 |ddm|= 8.24e-10 + CPU time for cycle= 10 0.02 sec, wall time 0.01 sec +diis-norm(errvec)=8.05244e-10 +Linear dependence found in DIIS error vectors. +diis-c [-1.81832780e-16 2.56676445e-01 2.56563071e-01 -1.65318740e-06 + 1.71815194e-04 -8.13070953e-04 -1.14499725e-02 2.42259425e-01 + 2.56593941e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056598218 E_coul = 28.323398459949566 +cycle= 11 E= -74.2923421060326 delta_E= 7.11e-14 |g|= 0 |ddm|= 2.81e-10 + CPU time for cycle= 11 0.03 sec, wall time 0.01 sec +diis-norm(errvec)=8.53971e-10 +Linear dependence found in DIIS error vectors. +diis-c [-7.89656193e-16 2.03910235e-01 2.03804268e-01 2.03845511e-01 + 8.43875117e-05 -3.48133369e-04 -8.95455856e-03 1.93780656e-01 + 2.03877635e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056391419 E_coul = 28.32339845788143 +cycle= 12 E= -74.2923421060327 delta_E= -1.42e-13 |g|= 0 |ddm|= 8e-10 + CPU time for cycle= 12 0.02 sec, wall time 0.01 sec +diis-norm(errvec)=1.24287e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.43666519e-16 1.67394169e-01 1.67244428e-01 1.67291970e-01 + 1.67180309e-01 2.20339999e-05 -1.85436690e-03 1.65208231e-01 + 1.67513226e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855775 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920827 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923156 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056334544 E_coul = 28.323398457312774 +cycle= 13 E= -74.2923421060327 delta_E= 8.53e-14 |g|= 0 |ddm|= 1.05e-09 + CPU time for cycle= 13 0.03 sec, wall time 0.01 sec +diis-norm(errvec)=1.7551e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.08646232e-16 1.43423870e-01 1.43294359e-01 1.43335347e-01 + 1.43238391e-01 1.43217371e-01 -1.57818516e-03 1.41542791e-01 + 1.43526056e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855775 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920827 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923156 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056390822 E_coul = 28.323398457875648 +cycle= 14 E= -74.2923421060326 delta_E= 8.53e-14 |g|= 0 |ddm|= 1.46e-10 + CPU time for cycle= 14 0.02 sec, wall time 0.01 sec +diis-norm(errvec)=1.4369e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.1157153e-16 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056645419 E_coul = 28.323398460421483 +cycle= 15 E= -74.2923421060327 delta_E= -1.28e-13 |g|= 0 |ddm|= 5.01e-10 + CPU time for cycle= 15 0.03 sec, wall time 0.01 sec +diis-norm(errvec)=1.11979e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056528826 E_coul = 28.323398459255635 +cycle= 16 E= -74.2923421060326 delta_E= 7.11e-14 |g|= 0 |ddm|= 7.94e-10 + CPU time for cycle= 16 0.02 sec, wall time 0.01 sec +diis-norm(errvec)=2.064e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6157405656405 E_coul = 28.32339845960787 +cycle= 17 E= -74.2923421060326 delta_E= 1.42e-14 |g|= 0 |ddm|= 7.35e-11 + CPU time for cycle= 17 0.02 sec, wall time 0.01 sec +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056538332 E_coul = 28.323398459350575 +Extra cycle E= -74.2923421060327 delta_E= -1.28e-13 |g|= 0 |ddm|= 7.35e-11 + CPU time for scf_cycle 1.00 sec, wall time 0.43 sec + CPU time for SCF 1.00 sec, wall time 0.43 sec +Atomic HF for atom O converged. SCF energy = -74.2923421060327 + +Atom O, E = -74.292342106 +Nelec from initial guess = (np.float64(4.000000000000001), np.float64(4.000000000000001)) +E1 = -102.61574056538332 Ecoul = 28.323398459350578 +init E= -74.2923421060327 + CPU time for initialize scf 1.18 sec, wall time 0.54 sec +alpha HOMO (B1u) = -0.426855775697573 LUMO (Ag) = 0.151788846292755 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.31351530066836 LUMO = 0.151788846292755 + mo_energy = [-20.81724497 -1.3135153 0.15178885 0.63492316 0.63492316 + 1.07404055 2.0869611 2.0869611 5.07079122 6.85759404 + 6.85759404 27.8534122 43.67957123 43.67957123 148.11680074] +alpha-B1g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +alpha-B2g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +alpha-B3g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +alpha-Au nocc = 0 + mo_energy = [2.01207372 6.35946797] +alpha-B1u nocc = 1 HOMO = -0.426855775697573 LUMO = 0.160923733530455 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +alpha-B2u nocc = 1 HOMO = -0.426855775697574 LUMO = 0.160923733530454 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +alpha-B3u nocc = 1 HOMO = -0.42685577569758 LUMO = 0.160923733530456 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +beta-Ag nocc = 2 HOMO = -1.31351530066836 LUMO = 0.151788846292755 + mo_energy = [-20.81724497 -1.3135153 0.15178885 0.63492316 0.63492316 + 1.07404055 2.0869611 2.0869611 5.07079122 6.85759404 + 6.85759404 27.8534122 43.67957123 43.67957123 148.11680074] +beta-B1g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +beta-B2g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +beta-B3g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +beta-Au nocc = 0 + mo_energy = [2.01207372 6.35946797] +beta-B1u nocc = 0 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +beta-B2u nocc = 0 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +beta-B3u nocc = 0 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +multiplicity = 3.75 2S+1 = 4 +E1 = -96.45404591753584 Ecoul = 22.24562479414096 +cycle= 1 E= -74.2084211233949 delta_E= 0.0839 |g|= 0.546 |ddm|= 0.602 + CPU time for cycle= 1 0.12 sec, wall time 0.05 sec +diis-norm(errvec)=0.77153 +diis-c [-0.59525884 1. ] +alpha HOMO (B2u) = -1.46897698795399 LUMO (Ag) = -0.155516593403788 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.2355384206334 LUMO = -0.155516593403788 + mo_energy = [-21.90281472 -2.23553842 -0.15551659 0.23963559 0.23963559 + 0.57263143 1.45289178 1.45289178 4.28450929 5.98907462 + 5.98907462 26.85559794 42.63009457 42.63009457 147.07069297] +alpha-B1g nocc = 0 + mo_energy = [ 0.23963559 1.45289178 5.98907462 42.63009457] +alpha-B2g nocc = 0 + mo_energy = [ 0.23963559 1.45289178 5.98907462 42.63009457] +alpha-B3g nocc = 0 + mo_energy = [ 0.23963559 1.45289178 5.98907462 42.63009457] +alpha-Au nocc = 0 + mo_energy = [1.52469497 5.62183919] +alpha-B1u nocc = 1 HOMO = -1.46897698795399 LUMO = -0.0907571320826328 + mo_energy = [-1.46897699e+00 -9.07571321e-02 4.07737908e-01 1.52469497e+00 + 1.52469497e+00 3.13266192e+00 5.62183919e+00 5.62183919e+00 + 2.47679408e+01 1.36923935e+02] +alpha-B2u nocc = 1 HOMO = -1.46897698795399 LUMO = -0.0907571320826326 + mo_energy = [-1.46897699e+00 -9.07571321e-02 4.07737908e-01 1.52469497e+00 + 1.52469497e+00 3.13266192e+00 5.62183919e+00 5.62183919e+00 + 2.47679408e+01 1.36923935e+02] +alpha-B3u nocc = 1 HOMO = -1.46897698795399 LUMO = -0.0907571320826341 + mo_energy = [-1.46897699e+00 -9.07571321e-02 4.07737908e-01 1.52469497e+00 + 1.52469497e+00 3.13266192e+00 5.62183919e+00 5.62183919e+00 + 2.47679408e+01 1.36923935e+02] +beta-Ag nocc = 2 HOMO = -1.7705911152951 LUMO = -0.123945957553477 + mo_energy = [-2.18066396e+01 -1.77059112e+00 -1.23945958e-01 2.96235958e-01 + 2.96235958e-01 6.48505695e-01 1.60213688e+00 1.60213688e+00 + 4.39761883e+00 6.15929218e+00 6.15929218e+00 2.69203540e+01 + 4.27013650e+01 4.27013650e+01 1.47087718e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.29623596 1.60213688 6.15929218 42.70136502] +beta-B2g nocc = 0 + mo_energy = [ 0.29623596 1.60213688 6.15929218 42.70136502] +beta-B3g nocc = 0 + mo_energy = [ 0.29623596 1.60213688 6.15929218 42.70136502] +beta-Au nocc = 0 + mo_energy = [1.57223421 5.72414618] +beta-B1u nocc = 0 + mo_energy = [-5.83124420e-01 -6.72497720e-02 5.01424728e-01 1.57223421e+00 + 1.57223421e+00 3.28501088e+00 5.72414618e+00 5.72414618e+00 + 2.48464569e+01 1.36941979e+02] +beta-B2u nocc = 0 + mo_energy = [-5.83124420e-01 -6.72497720e-02 5.01424728e-01 1.57223421e+00 + 1.57223421e+00 3.28501088e+00 5.72414618e+00 5.72414618e+00 + 2.48464569e+01 1.36941979e+02] +beta-B3u nocc = 0 + mo_energy = [-5.83124420e-01 -6.72497720e-02 5.01424728e-01 1.57223421e+00 + 1.57223421e+00 3.28501088e+00 5.72414618e+00 5.72414618e+00 + 2.48464569e+01 1.36941979e+02] +multiplicity = 3.750406 2S+1 = 4.000203 +E1 = -98.56564646951841 Ecoul = 24.201492957191803 +cycle= 2 E= -74.3641535123266 delta_E= -0.156 |g|= 0.149 |ddm|= 0.428 + CPU time for cycle= 2 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=0.210748 +diis-c [-0.0354414 0.11237761 0.88762239] +alpha HOMO (B2u) = -1.3333066190228 LUMO (Ag) = -0.131852649217204 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07986265686302 LUMO = -0.131852649217204 + mo_energy = [-2.14324844e+01 -2.07986266e+00 -1.31852649e-01 2.77093854e-01 + 2.77093854e-01 6.36925869e-01 1.54866134e+00 1.54866134e+00 + 4.47993971e+00 6.20671769e+00 6.20671769e+00 2.72561102e+01 + 4.30742504e+01 4.30742504e+01 1.47566578e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.27709385 1.54866134 6.20671769 43.07425042] +alpha-B2g nocc = 0 + mo_energy = [ 0.27709385 1.54866134 6.20671769 43.07425042] +alpha-B3g nocc = 0 + mo_energy = [ 0.27709385 1.54866134 6.20671769 43.07425042] +alpha-Au nocc = 0 + mo_energy = [1.5736116 5.77542849] +alpha-B1u nocc = 1 HOMO = -1.3333066190228 LUMO = -0.0788826264555712 + mo_energy = [-1.33330662e+00 -7.88826265e-02 4.61289402e-01 1.57361160e+00 + 1.57361160e+00 3.32920149e+00 5.77542849e+00 5.77542849e+00 + 2.51876404e+01 1.37426839e+02] +alpha-B2u nocc = 1 HOMO = -1.3333066190228 LUMO = -0.0788826264555712 + mo_energy = [-1.33330662e+00 -7.88826265e-02 4.61289402e-01 1.57361160e+00 + 1.57361160e+00 3.32920149e+00 5.77542849e+00 5.77542849e+00 + 2.51876404e+01 1.37426839e+02] +alpha-B3u nocc = 1 HOMO = -1.3333066190228 LUMO = -0.078882626455572 + mo_energy = [-1.33330662e+00 -7.88826265e-02 4.61289402e-01 1.57361160e+00 + 1.57361160e+00 3.32920149e+00 5.77542849e+00 5.77542849e+00 + 2.51876404e+01 1.37426839e+02] +beta-Ag nocc = 2 HOMO = -1.56742985973723 LUMO = -0.1113588226477 + mo_energy = [-2.13074073e+01 -1.56742986e+00 -1.11358823e-01 3.13128595e-01 + 3.13128595e-01 7.15405589e-01 1.70256227e+00 1.70256227e+00 + 4.62022532e+00 6.42078591e+00 6.42078591e+00 2.73395908e+01 + 4.31689257e+01 4.31689257e+01 1.47587692e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31312859 1.70256227 6.42078591 43.16892568] +beta-B2g nocc = 0 + mo_energy = [ 0.31312859 1.70256227 6.42078591 43.16892568] +beta-B3g nocc = 0 + mo_energy = [ 0.31312859 1.70256227 6.42078591 43.16892568] +beta-Au nocc = 0 + mo_energy = [1.60889293 5.88894575] +beta-B1u nocc = 0 + mo_energy = [-3.99223468e-01 -4.96567963e-02 5.87600304e-01 1.60889293e+00 + 1.60889293e+00 3.52854311e+00 5.88894575e+00 5.88894575e+00 + 2.52906679e+01 1.37449899e+02] +beta-B2u nocc = 0 + mo_energy = [-3.99223468e-01 -4.96567963e-02 5.87600304e-01 1.60889293e+00 + 1.60889293e+00 3.52854311e+00 5.88894575e+00 5.88894575e+00 + 2.52906679e+01 1.37449899e+02] +beta-B3u nocc = 0 + mo_energy = [-3.99223468e-01 -4.96567963e-02 5.87600304e-01 1.60889293e+00 + 1.60889293e+00 3.52854311e+00 5.88894575e+00 5.88894575e+00 + 2.52906679e+01 1.37449899e+02] +multiplicity = 3.7526606 2S+1 = 4.0013301 +E1 = -98.43229776511055 Ecoul = 24.06219037460721 +cycle= 3 E= -74.3701073905033 delta_E= -0.00595 |g|= 0.0344 |ddm|= 0.0664 + CPU time for cycle= 3 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=0.0486166 +diis-c [-9.52377940e-04 -3.44601367e-02 -2.17156560e-01 1.25161670e+00] +alpha HOMO (B2u) = -1.32787959415646 LUMO (Ag) = -0.127751528194578 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.06984754679946 LUMO = -0.127751528194578 + mo_energy = [-2.14092780e+01 -2.06984755e+00 -1.27751528e-01 2.84295277e-01 + 2.84295277e-01 6.45506743e-01 1.55924696e+00 1.55924696e+00 + 4.49733899e+00 6.22458407e+00 6.22458407e+00 2.72807792e+01 + 4.31006686e+01 4.31006686e+01 1.47584612e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28429528 1.55924696 6.22458407 43.10066865] +alpha-B2g nocc = 0 + mo_energy = [ 0.28429528 1.55924696 6.22458407 43.10066865] +alpha-B3g nocc = 0 + mo_energy = [ 0.28429528 1.55924696 6.22458407 43.10066865] +alpha-Au nocc = 0 + mo_energy = [1.58254826 5.79220489] +alpha-B1u nocc = 1 HOMO = -1.32787959415647 LUMO = -0.0772770771392914 + mo_energy = [-1.32787959e+00 -7.72770771e-02 4.67469240e-01 1.58254826e+00 + 1.58254826e+00 3.34522997e+00 5.79220489e+00 5.79220489e+00 + 2.52118692e+01 1.37446865e+02] +alpha-B2u nocc = 1 HOMO = -1.32787959415646 LUMO = -0.0772770771392896 + mo_energy = [-1.32787959e+00 -7.72770771e-02 4.67469240e-01 1.58254826e+00 + 1.58254826e+00 3.34522997e+00 5.79220489e+00 5.79220489e+00 + 2.52118692e+01 1.37446865e+02] +alpha-B3u nocc = 1 HOMO = -1.32787959415646 LUMO = -0.0772770771392912 + mo_energy = [-1.32787959e+00 -7.72770771e-02 4.67469240e-01 1.58254826e+00 + 1.58254826e+00 3.34522997e+00 5.79220489e+00 5.79220489e+00 + 2.52118692e+01 1.37446865e+02] +beta-Ag nocc = 2 HOMO = -1.53426012549762 LUMO = -0.108641247657383 + mo_energy = [-2.12797875e+01 -1.53426013e+00 -1.08641248e-01 3.15232047e-01 + 3.15232047e-01 7.28347521e-01 1.71576426e+00 1.71576426e+00 + 4.64779917e+00 6.44874341e+00 6.44874341e+00 2.73693653e+01 + 4.31977327e+01 4.31977327e+01 1.47607679e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31523205 1.71576426 6.44874341 43.19773274] +beta-B2g nocc = 0 + mo_energy = [ 0.31523205 1.71576426 6.44874341 43.19773274] +beta-B3g nocc = 0 + mo_energy = [ 0.31523205 1.71576426 6.44874341 43.19773274] +beta-Au nocc = 0 + mo_energy = [1.61457176 5.90980166] +beta-B1u nocc = 0 + mo_energy = [-3.81458689e-01 -4.68645103e-02 5.98970041e-01 1.61457176e+00 + 1.61457176e+00 3.55059933e+00 5.90980166e+00 5.90980166e+00 + 2.53186042e+01 1.37471490e+02] +beta-B2u nocc = 0 + mo_energy = [-3.81458689e-01 -4.68645103e-02 5.98970041e-01 1.61457176e+00 + 1.61457176e+00 3.55059933e+00 5.90980166e+00 5.90980166e+00 + 2.53186042e+01 1.37471490e+02] +beta-B3u nocc = 0 + mo_energy = [-3.81458689e-01 -4.68645103e-02 5.98970041e-01 1.61457176e+00 + 1.61457176e+00 3.55059933e+00 5.90980166e+00 5.90980166e+00 + 2.53186042e+01 1.37471490e+02] +multiplicity = 3.754851 2S+1 = 4.0024248 +E1 = -98.44983162435005 Ecoul = 24.078917325029693 +cycle= 4 E= -74.3709142993204 delta_E= -0.000807 |g|= 0.00671 |ddm|= 0.0522 + CPU time for cycle= 4 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=0.00949378 +diis-c [-2.48341794e-05 2.20157456e-03 4.29725981e-02 -3.33842281e-01 + 1.28866811e+00] +alpha HOMO (B3u) = -1.32989554843496 LUMO (Ag) = -0.128014082143644 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07204548027346 LUMO = -0.128014082143644 + mo_energy = [-2.14119917e+01 -2.07204548e+00 -1.28014082e-01 2.84282013e-01 + 2.84282013e-01 6.44762531e-01 1.55841763e+00 1.55841763e+00 + 4.49526049e+00 6.22203685e+00 6.22203685e+00 2.72785256e+01 + 4.30989608e+01 4.30989608e+01 1.47582821e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28428201 1.55841763 6.22203685 43.09896084] +alpha-B2g nocc = 0 + mo_energy = [ 0.28428201 1.55841763 6.22203685 43.09896084] +alpha-B3g nocc = 0 + mo_energy = [ 0.28428201 1.55841763 6.22203685 43.09896084] +alpha-Au nocc = 0 + mo_energy = [1.58229621 5.7905682 ] +alpha-B1u nocc = 1 HOMO = -1.32989554843497 LUMO = -0.0775816316604241 + mo_energy = [-1.32989555e+00 -7.75816317e-02 4.66511116e-01 1.58229621e+00 + 1.58229621e+00 3.34318179e+00 5.79056820e+00 5.79056820e+00 + 2.52100123e+01 1.37445325e+02] +alpha-B2u nocc = 1 HOMO = -1.32989554843497 LUMO = -0.0775816316604233 + mo_energy = [-1.32989555e+00 -7.75816317e-02 4.66511116e-01 1.58229621e+00 + 1.58229621e+00 3.34318179e+00 5.79056820e+00 5.79056820e+00 + 2.52100123e+01 1.37445325e+02] +alpha-B3u nocc = 1 HOMO = -1.32989554843496 LUMO = -0.0775816316604245 + mo_energy = [-1.32989555e+00 -7.75816317e-02 4.66511116e-01 1.58229621e+00 + 1.58229621e+00 3.34318179e+00 5.79056820e+00 5.79056820e+00 + 2.52100123e+01 1.37445325e+02] +beta-Ag nocc = 2 HOMO = -1.5319378622365 LUMO = -0.108478136882655 + mo_energy = [-2.12795521e+01 -1.53193786e+00 -1.08478137e-01 3.14699660e-01 + 3.14699660e-01 7.28810159e-01 1.71461453e+00 1.71461453e+00 + 4.64791426e+00 6.44776598e+00 6.44776598e+00 2.73689967e+01 + 4.31966350e+01 4.31966350e+01 1.47607283e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31469966 1.71461453 6.44776598 43.19663504] +beta-B2g nocc = 0 + mo_energy = [ 0.31469966 1.71461453 6.44776598 43.19663504] +beta-B3g nocc = 0 + mo_energy = [ 0.31469966 1.71461453 6.44776598 43.19663504] +beta-Au nocc = 0 + mo_energy = [1.61376231 5.90844071] +beta-B1u nocc = 0 + mo_energy = [-3.82532219e-01 -4.68683450e-02 5.98759350e-01 1.61376231e+00 + 1.61376231e+00 3.54953061e+00 5.90844071e+00 5.90844071e+00 + 2.53178504e+01 1.37471002e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82532219e-01 -4.68683450e-02 5.98759350e-01 1.61376231e+00 + 1.61376231e+00 3.54953061e+00 5.90844071e+00 5.90844071e+00 + 2.53178504e+01 1.37471002e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82532219e-01 -4.68683450e-02 5.98759350e-01 1.61376231e+00 + 1.61376231e+00 3.54953061e+00 5.90844071e+00 5.90844071e+00 + 2.53178504e+01 1.37471002e+02] +multiplicity = 3.7555001 2S+1 = 4.0027491 +E1 = -98.4566520149377 Ecoul = 24.08570881914392 +cycle= 5 E= -74.3709431957938 delta_E= -2.89e-05 |g|= 0.000673 |ddm|= 0.0138 + CPU time for cycle= 5 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=0.000951261 +diis-c [-8.82125981e-08 2.20540544e-04 -3.90699132e-03 3.69597504e-02 + -2.23434542e-01 1.19016124e+00] +alpha HOMO (B3u) = -1.33004076831103 LUMO (Ag) = -0.128052314674386 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722547213044 LUMO = -0.128052314674386 + mo_energy = [-2.14120452e+01 -2.07225472e+00 -1.28052315e-01 2.84239305e-01 + 2.84239305e-01 6.44670953e-01 1.55838777e+00 1.55838777e+00 + 4.49510427e+00 6.22190548e+00 6.22190548e+00 2.72784938e+01 + 4.30990657e+01 4.30990657e+01 1.47582739e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423931 1.55838777 6.22190548 43.09906569] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423931 1.55838777 6.22190548 43.09906569] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423931 1.55838777 6.22190548 43.09906569] +alpha-Au nocc = 0 + mo_energy = [1.58224074 5.79046647] +alpha-B1u nocc = 1 HOMO = -1.33004076831103 LUMO = -0.0775838796380718 + mo_energy = [-1.33004077e+00 -7.75838796e-02 4.66461250e-01 1.58224074e+00 + 1.58224074e+00 3.34309028e+00 5.79046647e+00 5.79046647e+00 + 2.52100534e+01 1.37445311e+02] +alpha-B2u nocc = 1 HOMO = -1.33004076831103 LUMO = -0.0775838796380725 + mo_energy = [-1.33004077e+00 -7.75838796e-02 4.66461250e-01 1.58224074e+00 + 1.58224074e+00 3.34309028e+00 5.79046647e+00 5.79046647e+00 + 2.52100534e+01 1.37445311e+02] +alpha-B3u nocc = 1 HOMO = -1.33004076831103 LUMO = -0.0775838796380723 + mo_energy = [-1.33004077e+00 -7.75838796e-02 4.66461250e-01 1.58224074e+00 + 1.58224074e+00 3.34309028e+00 5.79046647e+00 5.79046647e+00 + 2.52100534e+01 1.37445311e+02] +beta-Ag nocc = 2 HOMO = -1.53176652982928 LUMO = -0.108463350516367 + mo_energy = [-2.12792490e+01 -1.53176653e+00 -1.08463351e-01 3.14650985e-01 + 3.14650985e-01 7.28855006e-01 1.71449763e+00 1.71449763e+00 + 4.64801438e+00 6.44777927e+00 6.44777927e+00 2.73692019e+01 + 4.31967960e+01 4.31967960e+01 1.47607392e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465098 1.71449763 6.44777927 43.19679599] +beta-B2g nocc = 0 + mo_energy = [ 0.31465098 1.71449763 6.44777927 43.19679599] +beta-B3g nocc = 0 + mo_energy = [ 0.31465098 1.71449763 6.44777927 43.19679599] +beta-Au nocc = 0 + mo_energy = [1.61367606 5.90832067] +beta-B1u nocc = 0 + mo_energy = [-3.82595990e-01 -4.68618512e-02 5.98767640e-01 1.61367606e+00 + 1.61367606e+00 3.54953912e+00 5.90832067e+00 5.90832067e+00 + 2.53179882e+01 1.37471122e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82595990e-01 -4.68618512e-02 5.98767640e-01 1.61367606e+00 + 1.61367606e+00 3.54953912e+00 5.90832067e+00 5.90832067e+00 + 2.53179882e+01 1.37471122e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82595990e-01 -4.68618512e-02 5.98767640e-01 1.61367606e+00 + 1.61367606e+00 3.54953912e+00 5.90832067e+00 5.90832067e+00 + 2.53179882e+01 1.37471122e+02] +multiplicity = 3.7555544 2S+1 = 4.0027762 +E1 = -98.45651926596305 Ecoul = 24.085575873986436 +cycle= 6 E= -74.3709433919766 delta_E= -1.96e-07 |g|= 2.96e-05 |ddm|= 0.000793 + CPU time for cycle= 6 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=4.18647e-05 +diis-c [-3.77697868e-10 -1.88078294e-05 2.70787759e-04 -2.75928864e-03 + 2.11172517e-02 -1.32294953e-01 1.11368501e+00] +alpha HOMO (B3u) = -1.33003493911094 LUMO (Ag) = -0.128052356442633 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225720992291 LUMO = -0.128052356442633 + mo_energy = [-2.14120315e+01 -2.07225721e+00 -1.28052356e-01 2.84239012e-01 + 2.84239012e-01 6.44670740e-01 1.55839321e+00 1.55839321e+00 + 4.49510672e+00 6.22191442e+00 6.22191442e+00 2.72785025e+01 + 4.30990772e+01 4.30990772e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423901 1.55839321 6.22191442 43.09907721] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423901 1.55839321 6.22191442 43.09907721] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423901 1.55839321 6.22191442 43.09907721] +alpha-Au nocc = 0 + mo_energy = [1.58224209 5.79047409] +alpha-B1u nocc = 1 HOMO = -1.33003493911095 LUMO = -0.0775820918321066 + mo_energy = [-1.33003494e+00 -7.75820918e-02 4.66466202e-01 1.58224209e+00 + 1.58224209e+00 3.34309975e+00 5.79047409e+00 5.79047409e+00 + 2.52100652e+01 1.37445327e+02] +alpha-B2u nocc = 1 HOMO = -1.33003493911095 LUMO = -0.0775820918321055 + mo_energy = [-1.33003494e+00 -7.75820918e-02 4.66466202e-01 1.58224209e+00 + 1.58224209e+00 3.34309975e+00 5.79047409e+00 5.79047409e+00 + 2.52100652e+01 1.37445327e+02] +alpha-B3u nocc = 1 HOMO = -1.33003493911094 LUMO = -0.0775820918321061 + mo_energy = [-1.33003494e+00 -7.75820918e-02 4.66466202e-01 1.58224209e+00 + 1.58224209e+00 3.34309975e+00 5.79047409e+00 5.79047409e+00 + 2.52100652e+01 1.37445327e+02] +beta-Ag nocc = 2 HOMO = -1.5317656998318 LUMO = -0.108463170415338 + mo_energy = [-2.12792365e+01 -1.53176570e+00 -1.08463170e-01 3.14652702e-01 + 3.14652702e-01 7.28856647e-01 1.71450120e+00 1.71450120e+00 + 4.64802199e+00 6.44778737e+00 6.44778737e+00 2.73692130e+01 + 4.31968062e+01 4.31968062e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.3146527 1.7145012 6.44778737 43.19680621] +beta-B2g nocc = 0 + mo_energy = [ 0.3146527 1.7145012 6.44778737 43.19680621] +beta-B3g nocc = 0 + mo_energy = [ 0.3146527 1.7145012 6.44778737 43.19680621] +beta-Au nocc = 0 + mo_energy = [1.61367859 5.90832648] +beta-B1u nocc = 0 + mo_energy = [-3.82590496e-01 -4.68613619e-02 5.98770622e-01 1.61367859e+00 + 1.61367859e+00 3.54954601e+00 5.90832648e+00 5.90832648e+00 + 2.53179992e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590496e-01 -4.68613619e-02 5.98770622e-01 1.61367859e+00 + 1.61367859e+00 3.54954601e+00 5.90832648e+00 5.90832648e+00 + 2.53179992e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590496e-01 -4.68613619e-02 5.98770622e-01 1.61367859e+00 + 1.61367859e+00 3.54954601e+00 5.90832648e+00 5.90832648e+00 + 2.53179992e+01 1.37471138e+02] +multiplicity = 3.7555539 2S+1 = 4.002776 +E1 = -98.4564880359986 Ecoul = 24.085544643563523 +cycle= 7 E= -74.3709433924351 delta_E= -4.58e-10 |g|= 2.27e-06 |ddm|= 6.1e-05 + CPU time for cycle= 7 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=3.21495e-06 +diis-c [-2.96694948e-12 2.58733183e-07 -2.45439695e-05 2.72099405e-04 + -2.13630097e-03 1.35300062e-02 -1.48847961e-01 1.13720644e+00] +alpha HOMO (B3u) = -1.33003437201796 LUMO (Ag) = -0.128052565007722 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225800136307 LUMO = -0.128052565007722 + mo_energy = [-2.14120324e+01 -2.07225800e+00 -1.28052565e-01 2.84238952e-01 + 2.84238952e-01 6.44670319e-01 1.55839317e+00 1.55839317e+00 + 4.49510612e+00 6.22191423e+00 6.22191423e+00 2.72785017e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423895 1.55839317 6.22191423 43.09907667] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423895 1.55839317 6.22191423 43.09907667] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423895 1.55839317 6.22191423 43.09907667] +alpha-Au nocc = 0 + mo_energy = [1.58224203 5.79047399] +alpha-B1u nocc = 1 HOMO = -1.33003437201797 LUMO = -0.0775822255471863 + mo_energy = [-1.33003437e+00 -7.75822255e-02 4.66466029e-01 1.58224203e+00 + 1.58224203e+00 3.34309977e+00 5.79047399e+00 5.79047399e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003437201796 LUMO = -0.0775822255471854 + mo_energy = [-1.33003437e+00 -7.75822255e-02 4.66466029e-01 1.58224203e+00 + 1.58224203e+00 3.34309977e+00 5.79047399e+00 5.79047399e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003437201796 LUMO = -0.0775822255471861 + mo_energy = [-1.33003437e+00 -7.75822255e-02 4.66466029e-01 1.58224203e+00 + 1.58224203e+00 3.34309977e+00 5.79047399e+00 5.79047399e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176623126914 LUMO = -0.108463222337593 + mo_energy = [-2.12792369e+01 -1.53176623e+00 -1.08463222e-01 3.14652703e-01 + 3.14652703e-01 7.28856535e-01 1.71450106e+00 1.71450106e+00 + 4.64802179e+00 6.44778707e+00 6.44778707e+00 2.73692125e+01 + 4.31968054e+01 4.31968054e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.3146527 1.71450106 6.44778707 43.19680544] +beta-B2g nocc = 0 + mo_energy = [ 0.3146527 1.71450106 6.44778707 43.19680544] +beta-B3g nocc = 0 + mo_energy = [ 0.3146527 1.71450106 6.44778707 43.19680544] +beta-Au nocc = 0 + mo_energy = [1.61367854 5.90832633] +beta-B1u nocc = 0 + mo_energy = [-3.82590676e-01 -4.68614190e-02 5.98770476e-01 1.61367854e+00 + 1.61367854e+00 3.54954563e+00 5.90832633e+00 5.90832633e+00 + 2.53179985e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590676e-01 -4.68614190e-02 5.98770476e-01 1.61367854e+00 + 1.61367854e+00 3.54954563e+00 5.90832633e+00 5.90832633e+00 + 2.53179985e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590676e-01 -4.68614190e-02 5.98770476e-01 1.61367854e+00 + 1.61367854e+00 3.54954563e+00 5.90832633e+00 5.90832633e+00 + 2.53179985e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904578162 Ecoul = 24.085547065379174 +cycle= 8 E= -74.370943392437 delta_E= -1.95e-12 |g|= 1.88e-07 |ddm|= 2.68e-06 + CPU time for cycle= 8 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=2.65842e-07 +diis-c [-3.65429866e-15 1.40068932e-07 1.81530037e-06 -2.17066748e-05 + 1.71872541e-04 -1.06153664e-03 1.46365466e-02 -1.68376643e-01 + 1.15464951e+00] +alpha HOMO (B3u) = -1.3300343129103 LUMO (Ag) = -0.128052557106181 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580201166 LUMO = -0.128052557106181 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238971e-01 + 2.84238971e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.3300343129103 LUMO = -0.0775822173336754 + mo_energy = [-1.33003431e+00 -7.75822173e-02 4.66466064e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.3300343129103 LUMO = -0.0775822173336754 + mo_energy = [-1.33003431e+00 -7.75822173e-02 4.66466064e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.3300343129103 LUMO = -0.0775822173336749 + mo_energy = [-1.33003431e+00 -7.75822173e-02 4.66466064e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618712132 LUMO = -0.108463217872744 + mo_energy = [-2.12792368e+01 -1.53176619e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856555e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590624e-01 -4.68614136e-02 5.98770501e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590624e-01 -4.68614136e-02 5.98770501e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590624e-01 -4.68614136e-02 5.98770501e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649043367042 Ecoul = 24.085547041233404 +cycle= 9 E= -74.370943392437 delta_E= 0 |g|= 5.85e-09 |ddm|= 2.16e-07 + CPU time for cycle= 9 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=8.26894e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.71470238e-15 5.78186408e-01 9.13502298e-07 -1.15362603e-05 + 9.53854405e-05 -5.97221879e-04 7.21213027e-03 -7.37074701e-02 + 4.88821391e-01] +alpha HOMO (B2u) = -1.33003431063428 LUMO (Ag) = -0.128052555976683 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225801699584 LUMO = -0.128052555976683 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052556e-01 2.84238973e-01 + 2.84238973e-01 6.44670330e-01 1.55839321e+00 1.55839321e+00 + 4.49510616e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.55839321 6.22191431 43.09907674] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.55839321 6.22191431 43.09907674] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.55839321 6.22191431 43.09907674] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047406] +alpha-B1u nocc = 1 HOMO = -1.33003431063428 LUMO = -0.077582216375603 + mo_energy = [-1.33003431e+00 -7.75822164e-02 4.66466066e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047406e+00 5.79047406e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431063428 LUMO = -0.0775822163756028 + mo_energy = [-1.33003431e+00 -7.75822164e-02 4.66466066e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047406e+00 5.79047406e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431063428 LUMO = -0.077582216375603 + mo_energy = [-1.33003431e+00 -7.75822164e-02 4.66466066e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047406e+00 5.79047406e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.5317661805116 LUMO = -0.10846321742569 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463217e-01 3.14652717e-01 + 3.14652717e-01 7.28856558e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778715e+00 6.44778715e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778715 43.19680549] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778715 43.19680549] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778715 43.19680549] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.90832641] +beta-B1u nocc = 0 + mo_energy = [-3.82590619e-01 -4.68614129e-02 5.98770504e-01 1.61367857e+00 + 1.61367857e+00 3.54954569e+00 5.90832641e+00 5.90832641e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590619e-01 -4.68614129e-02 5.98770504e-01 1.61367857e+00 + 1.61367857e+00 3.54954569e+00 5.90832641e+00 5.90832641e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590619e-01 -4.68614129e-02 5.98770504e-01 1.61367857e+00 + 1.61367857e+00 3.54954569e+00 5.90832641e+00 5.90832641e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042238398 Ecoul = 24.085547029946856 +cycle= 10 E= -74.3709433924371 delta_E= -9.95e-14 |g|= 4.85e-09 |ddm|= 3.24e-09 + CPU time for cycle= 10 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=6.85324e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.06623305e-15 3.61641481e-01 3.61677760e-01 -2.04619818e-06 + 2.68144223e-05 -1.89150585e-04 3.11124569e-03 -4.03443460e-02 + 3.14078242e-01] +alpha HOMO (B1u) = -1.3300343117931 LUMO (Ag) = -0.128052556177098 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225801849832 LUMO = -0.128052556177098 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052556e-01 2.84238973e-01 + 2.84238973e-01 6.44670330e-01 1.55839321e+00 1.55839321e+00 + 4.49510616e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.55839321 6.22191431 43.09907674] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.55839321 6.22191431 43.09907674] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.55839321 6.22191431 43.09907674] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.3300343117931 LUMO = -0.0775822165026508 + mo_energy = [-1.33003431e+00 -7.75822165e-02 4.66466066e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431179311 LUMO = -0.0775822165026512 + mo_energy = [-1.33003431e+00 -7.75822165e-02 4.66466066e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431179311 LUMO = -0.0775822165026514 + mo_energy = [-1.33003431e+00 -7.75822165e-02 4.66466066e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618132504 LUMO = -0.108463217500212 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856557e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778715e+00 6.44778715e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778715 43.19680548] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778715 43.19680548] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778715 43.19680548] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.90832641] +beta-B1u nocc = 0 + mo_energy = [-3.82590620e-01 -4.68614130e-02 5.98770504e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832641e+00 5.90832641e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590620e-01 -4.68614130e-02 5.98770504e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832641e+00 5.90832641e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590620e-01 -4.68614130e-02 5.98770504e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832641e+00 5.90832641e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042467979 Ecoul = 24.085547032242644 +cycle= 11 E= -74.3709433924371 delta_E= -1.42e-14 |g|= 3.61e-09 |ddm|= 1.79e-09 + CPU time for cycle= 11 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=5.11165e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.73890609e-17 3.29713577e-01 3.39805790e-01 3.38253874e-01 + 1.17214254e-07 -4.32048249e-06 7.11808343e-05 -3.36862192e-04 + -7.50335690e-03] +alpha HOMO (B3u) = -1.33003431515063 LUMO (Ag) = -0.128052556563312 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802291165 LUMO = -0.128052556563312 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431515063 LUMO = -0.0775822166417574 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431515063 LUMO = -0.0775822166417582 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431515063 LUMO = -0.0775822166417569 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618372374 LUMO = -0.108463217683626 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042737915 Ecoul = 24.08554703494216 +cycle= 12 E= -74.370943392437 delta_E= 1.42e-13 |g|= 5.47e-10 |ddm|= 4.82e-09 + CPU time for cycle= 12 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=7.73053e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 9.67195979e-17 2.47846537e-01 2.53846797e-01 2.52801664e-01 + 2.53370122e-01 -2.54821906e-06 3.78787513e-05 -2.89097082e-05 + -7.87154098e-03] +alpha HOMO (B2u) = -1.33003431521377 LUMO (Ag) = -0.128052556571414 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802302242 LUMO = -0.128052556571414 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431521377 LUMO = -0.0775822166436877 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431521377 LUMO = -0.0775822166436875 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431521377 LUMO = -0.0775822166436875 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618371954 LUMO = -0.108463217683452 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042741461 Ecoul = 24.085547034977544 +cycle= 13 E= -74.3709433924371 delta_E= -5.68e-14 |g|= 4.16e-10 |ddm|= 2.13e-10 + CPU time for cycle= 13 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=5.8761e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.36257078e-16 1.96875322e-01 2.01659474e-01 2.00844492e-01 + 2.01337475e-01 2.01371149e-01 2.03989513e-05 -3.33631411e-04 + -1.77467964e-03] +alpha HOMO (B3u) = -1.33003431505959 LUMO (Ag) = -0.12805255655965 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802286557 LUMO = -0.12805255655965 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431505959 LUMO = -0.0775822166379306 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431505959 LUMO = -0.0775822166379303 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431505959 LUMO = -0.0775822166379307 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618381598 LUMO = -0.108463217693897 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042719114 Ecoul = 24.08554703475416 +cycle= 14 E= -74.370943392437 delta_E= 7.11e-14 |g|= 5.72e-10 |ddm|= 7.4e-10 + CPU time for cycle= 14 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=8.09149e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.36732543e-17 1.65084838e-01 1.68217213e-01 1.67778004e-01 + 1.68606315e-01 1.68642595e-01 1.68705129e-01 2.03109782e-04 + -7.23720347e-03] +alpha HOMO (B2u) = -1.33003431522935 LUMO (Ag) = -0.1280525565817 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802309057 LUMO = -0.1280525565817 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431522936 LUMO = -0.0775822166437548 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431522935 LUMO = -0.0775822166437544 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431522935 LUMO = -0.0775822166437545 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618401095 LUMO = -0.108463217706151 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042726384 Ecoul = 24.085547034826888 +cycle= 15 E= -74.370943392437 delta_E= 2.84e-14 |g|= 5.3e-10 |ddm|= 6.78e-11 + CPU time for cycle= 15 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=7.50136e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 2.26228969e-16 1.42314720e-01 1.42831850e-01 1.42795518e-01 + 1.43825554e-01 1.43857142e-01 1.43864057e-01 1.43912067e-01 + -3.40090743e-03] +alpha HOMO (B3u) = -1.33003431519048 LUMO (Ag) = -0.128052556582224 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802305192 LUMO = -0.128052556582224 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431519049 LUMO = -0.0775822166437506 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431519048 LUMO = -0.077582216643751 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431519048 LUMO = -0.0775822166437506 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618393985 LUMO = -0.10846321770228 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042720501 Ecoul = 24.08554703476792 +cycle= 16 E= -74.3709433924371 delta_E= -1.28e-13 |g|= 4.73e-10 |ddm|= 3.78e-11 + CPU time for cycle= 16 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=6.69004e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431521327 LUMO (Ag) = -0.128052556583447 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802302647 LUMO = -0.128052556583447 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431521327 LUMO = -0.0775822166459985 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431521327 LUMO = -0.0775822166459978 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431521327 LUMO = -0.0775822166459986 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618391435 LUMO = -0.108463217700927 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042717166 Ecoul = 24.08554703473456 +cycle= 17 E= -74.3709433924371 delta_E= -1.42e-14 |g|= 4.47e-10 |ddm|= 1.04e-10 + CPU time for cycle= 17 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=6.32748e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431530801 LUMO (Ag) = -0.128052556593365 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802317062 LUMO = -0.128052556593365 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431530801 LUMO = -0.0775822166488544 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431530801 LUMO = -0.0775822166488546 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431530801 LUMO = -0.0775822166488537 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618391094 LUMO = -0.108463217700334 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042726188 Ecoul = 24.08554703482494 +cycle= 18 E= -74.3709433924369 delta_E= 1.56e-13 |g|= 3.02e-10 |ddm|= 3.13e-10 + CPU time for cycle= 18 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=4.2675e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431527558 LUMO (Ag) = -0.128052556593423 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802316798 LUMO = -0.128052556593423 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431527559 LUMO = -0.0775822166479026 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431527558 LUMO = -0.077582216647903 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431527558 LUMO = -0.0775822166479026 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618381374 LUMO = -0.108463217694524 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042722269 Ecoul = 24.085547034785712 +cycle= 19 E= -74.370943392437 delta_E= -2.84e-14 |g|= 1.95e-10 |ddm|= 2.27e-10 + CPU time for cycle= 19 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=2.76003e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431525981 LUMO (Ag) = -0.12805255659496 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802317952 LUMO = -0.12805255659496 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431525981 LUMO = -0.0775822166474545 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431525981 LUMO = -0.0775822166474548 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431525982 LUMO = -0.0775822166474554 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618376089 LUMO = -0.108463217691488 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042719397 Ecoul = 24.085547034756967 +cycle= 20 E= -74.370943392437 delta_E= -2.84e-14 |g|= 1.25e-10 |ddm|= 1.51e-10 + CPU time for cycle= 20 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.77224e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431526289 LUMO (Ag) = -0.128052556595669 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802318692 LUMO = -0.128052556595669 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431526289 LUMO = -0.0775822166475898 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431526289 LUMO = -0.0775822166475898 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431526289 LUMO = -0.0775822166475899 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618375973 LUMO = -0.108463217691505 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042719383 Ecoul = 24.085547034756807 +cycle= 21 E= -74.370943392437 delta_E= -2.84e-14 |g|= 1.17e-10 |ddm|= 1.39e-11 + CPU time for cycle= 21 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.66042e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431526562 LUMO (Ag) = -0.128052556596325 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802319289 LUMO = -0.128052556596325 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431526562 LUMO = -0.0775822166477186 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431526563 LUMO = -0.0775822166477188 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431526562 LUMO = -0.0775822166477191 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618376129 LUMO = -0.108463217691689 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042719262 Ecoul = 24.085547034755557 +cycle= 22 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 1.14e-10 |ddm|= 8.18e-12 + CPU time for cycle= 22 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.6132e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431526924 LUMO (Ag) = -0.128052556596912 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580231998 LUMO = -0.128052556596912 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431526925 LUMO = -0.0775822166478958 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431526925 LUMO = -0.0775822166478949 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431526924 LUMO = -0.0775822166478944 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618375238 LUMO = -0.108463217691078 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042719705 Ecoul = 24.08554703475997 +cycle= 23 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 9.73e-11 |ddm|= 3.5e-11 + CPU time for cycle= 23 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=1.37561e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431527394 LUMO (Ag) = -0.128052556597293 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802320652 LUMO = -0.128052556597293 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431527394 LUMO = -0.0775822166480819 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431527394 LUMO = -0.0775822166480814 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431527394 LUMO = -0.0775822166480809 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618374258 LUMO = -0.108463217690366 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272056 Ecoul = 24.085547034768545 +cycle= 24 E= -74.3709433924371 delta_E= 2.84e-14 |g|= 7.94e-11 |ddm|= 3.73e-11 + CPU time for cycle= 24 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.12273e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431527756 LUMO (Ag) = -0.128052556597542 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802321215 LUMO = -0.128052556597542 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431527757 LUMO = -0.0775822166482123 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431527756 LUMO = -0.0775822166482128 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431527757 LUMO = -0.0775822166482131 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618373279 LUMO = -0.108463217689659 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042721305 Ecoul = 24.085547034776 +cycle= 25 E= -74.3709433924371 delta_E= 0 |g|= 6.3e-11 |ddm|= 3.58e-11 + CPU time for cycle= 25 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=8.91072e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431527992 LUMO (Ag) = -0.128052556597754 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802321782 LUMO = -0.128052556597754 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431527992 LUMO = -0.0775822166482746 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431527992 LUMO = -0.0775822166482752 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431527993 LUMO = -0.0775822166482743 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618372319 LUMO = -0.108463217688977 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042722005 Ecoul = 24.085547034783026 +cycle= 26 E= -74.370943392437 delta_E= 2.84e-14 |g|= 4.76e-11 |ddm|= 3.35e-11 + CPU time for cycle= 26 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=6.72558e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528218 LUMO (Ag) = -0.128052556597935 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322223 LUMO = -0.128052556597935 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528219 LUMO = -0.0775822166483369 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528218 LUMO = -0.0775822166483361 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528218 LUMO = -0.0775822166483359 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618371748 LUMO = -0.10846321768855 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042722582 Ecoul = 24.085547034788785 +cycle= 27 E= -74.370943392437 delta_E= 0 |g|= 3.73e-11 |ddm|= 2.22e-11 + CPU time for cycle= 27 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=5.27371e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528332 LUMO (Ag) = -0.128052556598032 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232247 LUMO = -0.128052556598032 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528333 LUMO = -0.0775822166483687 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528332 LUMO = -0.0775822166483685 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528332 LUMO = -0.0775822166483695 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618371356 LUMO = -0.108463217688261 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042722926 Ecoul = 24.085547034792135 +cycle= 28 E= -74.3709433924371 delta_E= -8.53e-14 |g|= 3.08e-11 |ddm|= 1.38e-11 + CPU time for cycle= 28 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=4.35776e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528377 LUMO (Ag) = -0.128052556598045 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322574 LUMO = -0.128052556598045 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528378 LUMO = -0.0775822166483827 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528377 LUMO = -0.0775822166483824 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528378 LUMO = -0.0775822166483821 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618371071 LUMO = -0.108463217688062 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042723095 Ecoul = 24.085547034793965 +cycle= 29 E= -74.370943392437 delta_E= 1.28e-13 |g|= 2.67e-11 |ddm|= 8.81e-12 + CPU time for cycle= 29 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=3.77315e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528419 LUMO (Ag) = -0.128052556598048 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322663 LUMO = -0.128052556598048 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528419 LUMO = -0.0775822166483952 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528419 LUMO = -0.0775822166483959 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528419 LUMO = -0.0775822166483965 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618370783 LUMO = -0.108463217687856 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042723306 Ecoul = 24.08554703479592 +cycle= 30 E= -74.3709433924371 delta_E= -1.56e-13 |g|= 2.26e-11 |ddm|= 8.51e-12 + CPU time for cycle= 30 0.10 sec, wall time 0.03 sec +diis-norm(errvec)=3.19889e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.3300343152846 LUMO (Ag) = -0.128052556598047 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322744 LUMO = -0.128052556598047 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.3300343152846 LUMO = -0.0775822166484062 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.3300343152846 LUMO = -0.0775822166484067 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.3300343152846 LUMO = -0.0775822166484059 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618370489 LUMO = -0.108463217687638 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042723504 Ecoul = 24.085547034797962 +cycle= 31 E= -74.3709433924371 delta_E= 5.68e-14 |g|= 1.85e-11 |ddm|= 8.71e-12 + CPU time for cycle= 31 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=2.61237e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528492 LUMO (Ag) = -0.128052556598024 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232281 LUMO = -0.128052556598024 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528492 LUMO = -0.0775822166484122 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528492 LUMO = -0.0775822166484129 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528492 LUMO = -0.0775822166484133 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618370228 LUMO = -0.10846321768744 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042723679 Ecoul = 24.08554703479975 +cycle= 32 E= -74.370943392437 delta_E= 4.26e-14 |g|= 1.49e-11 |ddm|= 7.56e-12 + CPU time for cycle= 32 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=2.10501e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528517 LUMO (Ag) = -0.128052556598007 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322861 LUMO = -0.128052556598007 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528517 LUMO = -0.0775822166484172 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528517 LUMO = -0.0775822166484173 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528517 LUMO = -0.0775822166484173 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618370014 LUMO = -0.108463217687283 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042723835 Ecoul = 24.08554703480131 +cycle= 33 E= -74.370943392437 delta_E= 0 |g|= 1.19e-11 |ddm|= 6.18e-12 + CPU time for cycle= 33 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.68927e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528534 LUMO (Ag) = -0.128052556597987 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322903 LUMO = -0.128052556597987 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528534 LUMO = -0.07758221664842 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528534 LUMO = -0.0775822166484204 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528534 LUMO = -0.0775822166484187 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369843 LUMO = -0.108463217687156 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042723952 Ecoul = 24.085547034802456 +cycle= 34 E= -74.3709433924371 delta_E= -1.42e-14 |g|= 9.63e-12 |ddm|= 4.99e-12 + CPU time for cycle= 34 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.36192e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528547 LUMO (Ag) = -0.128052556597979 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322931 LUMO = -0.128052556597979 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528548 LUMO = -0.077582216648422 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528548 LUMO = -0.0775822166484211 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528547 LUMO = -0.0775822166484206 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369716 LUMO = -0.108463217687062 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724042 Ecoul = 24.085547034803376 +cycle= 35 E= -74.3709433924371 delta_E= 0 |g|= 7.9e-12 |ddm|= 3.6e-12 + CPU time for cycle= 35 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.11726e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528558 LUMO (Ag) = -0.128052556597954 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322951 LUMO = -0.128052556597954 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528558 LUMO = -0.0775822166484226 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528559 LUMO = -0.0775822166484231 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528558 LUMO = -0.0775822166484228 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369618 LUMO = -0.108463217686994 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724115 Ecoul = 24.085547034804115 +cycle= 36 E= -74.370943392437 delta_E= 2.84e-14 |g|= 6.56e-12 |ddm|= 2.76e-12 + CPU time for cycle= 36 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=9.27655e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528568 LUMO (Ag) = -0.128052556597943 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322968 LUMO = -0.128052556597943 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528568 LUMO = -0.0775822166484246 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528568 LUMO = -0.0775822166484246 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528568 LUMO = -0.077582216648424 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369536 LUMO = -0.108463217686926 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724182 Ecoul = 24.08554703480473 +cycle= 37 E= -74.3709433924371 delta_E= -5.68e-14 |g|= 5.45e-12 |ddm|= 2.37e-12 + CPU time for cycle= 37 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=7.7075e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528576 LUMO (Ag) = -0.128052556597928 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322981 LUMO = -0.128052556597928 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528576 LUMO = -0.0775822166484259 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528576 LUMO = -0.0775822166484261 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528576 LUMO = -0.0775822166484252 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369465 LUMO = -0.108463217686875 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724239 Ecoul = 24.085547034805302 +cycle= 38 E= -74.3709433924371 delta_E= 0 |g|= 4.48e-12 |ddm|= 1.93e-12 + CPU time for cycle= 38 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=6.32465e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528582 LUMO (Ag) = -0.128052556597924 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802322991 LUMO = -0.128052556597924 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528583 LUMO = -0.0775822166484268 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528582 LUMO = -0.0775822166484259 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528582 LUMO = -0.0775822166484272 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369402 LUMO = -0.108463217686828 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724285 Ecoul = 24.085547034805785 +cycle= 39 E= -74.3709433924371 delta_E= 1.42e-14 |g|= 3.64e-12 |ddm|= 1.81e-12 + CPU time for cycle= 39 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=5.15261e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528588 LUMO (Ag) = -0.128052556597911 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323001 LUMO = -0.128052556597911 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528588 LUMO = -0.0775822166484268 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528588 LUMO = -0.0775822166484269 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528588 LUMO = -0.0775822166484261 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369351 LUMO = -0.108463217686789 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724324 Ecoul = 24.085547034806144 +cycle= 40 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 2.96e-12 |ddm|= 1.33e-12 + CPU time for cycle= 40 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=4.18445e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528592 LUMO (Ag) = -0.12805255659791 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323006 LUMO = -0.12805255659791 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528592 LUMO = -0.0775822166484274 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528592 LUMO = -0.0775822166484266 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528592 LUMO = -0.0775822166484268 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369311 LUMO = -0.108463217686759 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724351 Ecoul = 24.08554703480646 +cycle= 41 E= -74.3709433924371 delta_E= 4.26e-14 |g|= 2.42e-12 |ddm|= 1.18e-12 + CPU time for cycle= 41 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=3.41909e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528595 LUMO (Ag) = -0.128052556597904 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323012 LUMO = -0.128052556597904 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528595 LUMO = -0.0775822166484276 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528595 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528595 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369278 LUMO = -0.108463217686736 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724382 Ecoul = 24.08554703480673 +cycle= 42 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 1.98e-12 |ddm|= 9.62e-13 + CPU time for cycle= 42 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=2.7996e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528598 LUMO (Ag) = -0.128052556597887 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323016 LUMO = -0.128052556597887 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528598 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528598 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528598 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.5317661836925 LUMO = -0.108463217686713 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724398 Ecoul = 24.085547034806915 +cycle= 43 E= -74.3709433924371 delta_E= 2.84e-14 |g|= 1.62e-12 |ddm|= 6.36e-13 + CPU time for cycle= 43 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=2.28555e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528599 LUMO (Ag) = -0.128052556597887 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232302 LUMO = -0.128052556597887 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.330034315286 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.330034315286 LUMO = -0.0775822166484269 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528599 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369229 LUMO = -0.108463217686695 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724412 Ecoul = 24.085547034807078 +cycle= 44 E= -74.370943392437 delta_E= 1.42e-14 |g|= 1.34e-12 |ddm|= 6.59e-13 + CPU time for cycle= 44 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.88473e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528601 LUMO (Ag) = -0.128052556597874 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323021 LUMO = -0.128052556597874 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528602 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528602 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528601 LUMO = -0.0775822166484276 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369211 LUMO = -0.108463217686682 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272442 Ecoul = 24.085547034807178 +cycle= 45 E= -74.370943392437 delta_E= 1.42e-14 |g|= 1.1e-12 |ddm|= 4.57e-13 + CPU time for cycle= 45 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.56486e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528603 LUMO (Ag) = -0.128052556597884 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323023 LUMO = -0.128052556597884 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528603 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528603 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528603 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369196 LUMO = -0.108463217686672 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272444 Ecoul = 24.08554703480732 +cycle= 46 E= -74.3709433924371 delta_E= -5.68e-14 |g|= 9.01e-13 |ddm|= 3.42e-13 + CPU time for cycle= 46 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=1.26824e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528604 LUMO (Ag) = -0.128052556597876 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323025 LUMO = -0.128052556597876 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528604 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528604 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528604 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369184 LUMO = -0.108463217686663 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724447 Ecoul = 24.08554703480744 +cycle= 47 E= -74.370943392437 delta_E= 5.68e-14 |g|= 7.44e-13 |ddm|= 3.28e-13 + CPU time for cycle= 47 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.05894e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528605 LUMO (Ag) = -0.128052556597872 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323026 LUMO = -0.128052556597872 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528605 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528605 LUMO = -0.0775822166484287 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528605 LUMO = -0.077582216648428 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369172 LUMO = -0.108463217686661 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724456 Ecoul = 24.085547034807497 +cycle= 48 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 5.96e-13 |ddm|= 3.43e-13 + CPU time for cycle= 48 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=8.51688e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528605 LUMO (Ag) = -0.12805255659787 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323026 LUMO = -0.12805255659787 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528606 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528606 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528605 LUMO = -0.0775822166484288 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369165 LUMO = -0.108463217686648 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272446 Ecoul = 24.08554703480756 +cycle= 49 E= -74.370943392437 delta_E= 1.42e-14 |g|= 4.92e-13 |ddm|= 2.3e-13 + CPU time for cycle= 49 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=6.84516e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528606 LUMO (Ag) = -0.128052556597873 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323028 LUMO = -0.128052556597873 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528606 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528606 LUMO = -0.0775822166484287 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528606 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369159 LUMO = -0.108463217686642 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724472 Ecoul = 24.08554703480763 +cycle= 50 E= -74.3709433924371 delta_E= -4.26e-14 |g|= 4.14e-13 |ddm|= 1.31e-13 + CPU time for cycle= 50 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=5.91524e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528607 LUMO (Ag) = -0.128052556597868 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323027 LUMO = -0.128052556597868 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528607 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528607 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528607 LUMO = -0.0775822166484308 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369153 LUMO = -0.108463217686634 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724482 Ecoul = 24.085547034807696 +cycle= 51 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 3.25e-13 |ddm|= 1.66e-13 + CPU time for cycle= 51 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=4.64344e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528607 LUMO (Ag) = -0.128052556597866 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323028 LUMO = -0.128052556597866 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528607 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528607 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369149 LUMO = -0.108463217686637 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724477 Ecoul = 24.08554703480773 +cycle= 52 E= -74.370943392437 delta_E= 7.11e-14 |g|= 2.9e-13 |ddm|= 1.2e-13 + CPU time for cycle= 52 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=4.13711e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528607 LUMO (Ag) = -0.128052556597875 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323029 LUMO = -0.128052556597875 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528607 LUMO = -0.0775822166484292 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369145 LUMO = -0.108463217686632 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272448 Ecoul = 24.085547034807757 +cycle= 53 E= -74.370943392437 delta_E= 0 |g|= 2.29e-13 |ddm|= 1.35e-13 + CPU time for cycle= 53 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=3.25376e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528607 LUMO (Ag) = -0.128052556597865 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597865 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528607 LUMO = -0.077582216648428 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369142 LUMO = -0.108463217686625 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272448 Ecoul = 24.08554703480776 +cycle= 54 E= -74.370943392437 delta_E= 0 |g|= 2.11e-13 |ddm|= 1.05e-13 + CPU time for cycle= 54 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=2.73488e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528607 LUMO (Ag) = -0.128052556597872 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323029 LUMO = -0.128052556597872 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484277 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528607 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369139 LUMO = -0.108463217686628 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724477 Ecoul = 24.085547034807743 +cycle= 55 E= -74.370943392437 delta_E= 1.42e-14 |g|= 1.57e-13 |ddm|= 3.49e-14 + CPU time for cycle= 55 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=2.31539e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528608 LUMO (Ag) = -0.128052556597867 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597867 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484276 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369137 LUMO = -0.108463217686626 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272449 Ecoul = 24.085547034807796 +cycle= 56 E= -74.3709433924371 delta_E= -8.53e-14 |g|= 1.37e-13 |ddm|= 1.02e-13 + CPU time for cycle= 56 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=2.16496e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528608 LUMO (Ag) = -0.12805255659786 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.12805255659786 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484288 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369135 LUMO = -0.108463217686626 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272448 Ecoul = 24.08554703480778 +cycle= 57 E= -74.370943392437 delta_E= 8.53e-14 |g|= 1.42e-13 |ddm|= 2.52e-14 + CPU time for cycle= 57 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.92643e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528608 LUMO (Ag) = -0.128052556597861 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597861 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484288 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369134 LUMO = -0.108463217686623 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.08554703480778 +cycle= 58 E= -74.3709433924371 delta_E= -5.68e-14 |g|= 1.13e-13 |ddm|= 2.15e-14 + CPU time for cycle= 58 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.79582e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528608 LUMO (Ag) = -0.128052556597859 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597859 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.077582216648428 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369131 LUMO = -0.108463217686622 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724482 Ecoul = 24.085547034807774 +cycle= 59 E= -74.370943392437 delta_E= 4.26e-14 |g|= 1.53e-13 |ddm|= 1.48e-13 + CPU time for cycle= 59 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=1.77373e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528609 LUMO (Ag) = -0.128052556597861 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597861 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484288 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369133 LUMO = -0.108463217686622 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724493 Ecoul = 24.085547034807835 +cycle= 60 E= -74.3709433924371 delta_E= -5.68e-14 |g|= 8.82e-14 |ddm|= 4.13e-14 + CPU time for cycle= 60 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.56947e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597869 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597869 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369131 LUMO = -0.108463217686624 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.085547034807853 +cycle= 61 E= -74.3709433924371 delta_E= 4.26e-14 |g|= 6.33e-14 |ddm|= 5.57e-14 + CPU time for cycle= 61 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.18138e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528609 LUMO (Ag) = -0.128052556597869 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597869 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.5317661836913 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724484 Ecoul = 24.085547034807824 +cycle= 62 E= -74.370943392437 delta_E= 2.84e-14 |g|= 8.79e-14 |ddm|= 5.4e-14 + CPU time for cycle= 62 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.29028e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597863 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597863 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369131 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.08554703480784 +cycle= 63 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 5.86e-14 |ddm|= 6.51e-14 + CPU time for cycle= 63 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.12377e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597871 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597871 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484293 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724503 Ecoul = 24.085547034807888 +cycle= 64 E= -74.3709433924371 delta_E= -8.53e-14 |g|= 1.18e-13 |ddm|= 2.86e-14 + CPU time for cycle= 64 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=1.48495e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597855 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597855 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484294 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724496 Ecoul = 24.085547034807867 +cycle= 65 E= -74.3709433924371 delta_E= 5.68e-14 |g|= 1.35e-13 |ddm|= 1.16e-13 + CPU time for cycle= 65 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=7.8927e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597857 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597857 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484292 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.077582216648427 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686622 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.085547034807842 +cycle= 66 E= -74.3709433924371 delta_E= 1.42e-14 |g|= 9.22e-14 |ddm|= 5.62e-14 + CPU time for cycle= 66 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=9.18514e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528608 LUMO (Ag) = -0.128052556597867 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597867 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484272 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484274 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.10846321768663 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272449 Ecoul = 24.08554703480786 +cycle= 67 E= -74.370943392437 delta_E= 2.84e-14 |g|= 6.37e-14 |ddm|= 9.21e-14 + CPU time for cycle= 67 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.00097e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528608 LUMO (Ag) = -0.128052556597866 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597866 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484272 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686627 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.085547034807846 +cycle= 68 E= -74.370943392437 delta_E= 0 |g|= 9.34e-14 |ddm|= 7.88e-14 + CPU time for cycle= 68 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.14101e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528608 LUMO (Ag) = -0.128052556597867 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597867 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686619 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.085547034807846 +cycle= 69 E= -74.370943392437 delta_E= 2.84e-14 |g|= 8.44e-14 |ddm|= 4.91e-14 + CPU time for cycle= 69 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.25384e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528608 LUMO (Ag) = -0.128052556597868 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597868 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484277 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686622 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.08554703480786 +cycle= 70 E= -74.3709433924371 delta_E= -4.26e-14 |g|= 8.18e-14 |ddm|= 5.8e-14 + CPU time for cycle= 70 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.6648e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528608 LUMO (Ag) = -0.128052556597861 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323029 LUMO = -0.128052556597861 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484273 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686624 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272449 Ecoul = 24.085547034807842 +cycle= 71 E= -74.3709433924371 delta_E= 0 |g|= 7.37e-14 |ddm|= 8.82e-14 + CPU time for cycle= 71 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.27495e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528608 LUMO (Ag) = -0.128052556597872 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597872 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484272 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484273 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.085547034807846 +cycle= 72 E= -74.370943392437 delta_E= 4.26e-14 |g|= 7.01e-14 |ddm|= 2.53e-14 + CPU time for cycle= 72 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=1.23158e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597865 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323029 LUMO = -0.128052556597865 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484288 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724483 Ecoul = 24.08554703480784 +cycle= 73 E= -74.370943392437 delta_E= 1.42e-14 |g|= 9.03e-14 |ddm|= 6.66e-14 + CPU time for cycle= 73 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.82926e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597871 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597871 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484295 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724497 Ecoul = 24.085547034807867 +cycle= 74 E= -74.3709433924371 delta_E= -1.14e-13 |g|= 7.28e-14 |ddm|= 4.73e-14 + CPU time for cycle= 74 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.30389e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597869 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597869 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724494 Ecoul = 24.085547034807874 +cycle= 75 E= -74.3709433924371 delta_E= 4.26e-14 |g|= 6.53e-14 |ddm|= 2.15e-14 + CPU time for cycle= 75 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=8.10621e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597857 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597857 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.08554703480786 +cycle= 76 E= -74.370943392437 delta_E= 4.26e-14 |g|= 7.94e-14 |ddm|= 8.15e-14 + CPU time for cycle= 76 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.15513e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597857 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597857 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.077582216648429 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724487 Ecoul = 24.085547034807846 +cycle= 77 E= -74.370943392437 delta_E= 0 |g|= 1.17e-13 |ddm|= 1.07e-13 + CPU time for cycle= 77 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.39773e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597872 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597872 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.077582216648429 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.5317661836913 LUMO = -0.108463217686619 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.08554703480784 +cycle= 78 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 8.68e-14 |ddm|= 7.93e-14 + CPU time for cycle= 78 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=1.65943e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597866 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597866 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484287 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484276 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686622 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.085547034807853 +cycle= 79 E= -74.370943392437 delta_E= 2.84e-14 |g|= 7.57e-14 |ddm|= 1.01e-13 + CPU time for cycle= 79 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.53987e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.12805255659786 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.12805255659786 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484287 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484292 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.085547034807853 +cycle= 80 E= -74.370943392437 delta_E= 0 |g|= 6.5e-14 |ddm|= 3.77e-14 + CPU time for cycle= 80 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=9.66436e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597866 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597866 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686613 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.08554703480786 +cycle= 81 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 7.13e-14 |ddm|= 1.42e-14 + CPU time for cycle= 81 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=9.49093e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597863 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597863 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484287 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484277 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724494 Ecoul = 24.08554703480786 +cycle= 82 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 9.23e-14 |ddm|= 4.69e-14 + CPU time for cycle= 82 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.36831e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597859 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597859 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724487 Ecoul = 24.08554703480784 +cycle= 83 E= -74.370943392437 delta_E= 5.68e-14 |g|= 4.4e-14 |ddm|= 6.17e-14 + CPU time for cycle= 83 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=6.91549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597866 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597866 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.077582216648428 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.5317661836913 LUMO = -0.108463217686611 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272449 Ecoul = 24.085547034807853 +cycle= 84 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 7.08e-14 |ddm|= 2.33e-14 + CPU time for cycle= 84 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=8.98096e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597874 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597874 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484287 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686619 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.08554703480786 +cycle= 85 E= -74.3709433924371 delta_E= 0 |g|= 7.79e-14 |ddm|= 1.07e-14 + CPU time for cycle= 85 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.3356e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597862 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597862 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484276 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.08554703480787 +cycle= 86 E= -74.370943392437 delta_E= 1.42e-14 |g|= 7.42e-14 |ddm|= 2.89e-14 + CPU time for cycle= 86 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.35887e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597863 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597863 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272449 Ecoul = 24.08554703480786 +cycle= 87 E= -74.370943392437 delta_E= 0 |g|= 5.18e-14 |ddm|= 2.89e-14 + CPU time for cycle= 87 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=8.92508e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528609 LUMO (Ag) = -0.12805255659786 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323029 LUMO = -0.12805255659786 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484288 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.5317661836913 LUMO = -0.108463217686611 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.085547034807842 +cycle= 88 E= -74.370943392437 delta_E= 2.84e-14 |g|= 8.59e-14 |ddm|= 9.84e-14 + CPU time for cycle= 88 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.32098e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528609 LUMO (Ag) = -0.128052556597868 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597868 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484276 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369125 LUMO = -0.108463217686624 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724483 Ecoul = 24.08554703480783 +cycle= 89 E= -74.370943392437 delta_E= 1.42e-14 |g|= 1.19e-13 |ddm|= 1.09e-13 + CPU time for cycle= 89 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.34752e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597864 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597864 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369127 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.085547034807824 +cycle= 90 E= -74.370943392437 delta_E= -2.84e-14 |g|= 7.25e-14 |ddm|= 7.75e-14 + CPU time for cycle= 90 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=8.34181e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597873 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597873 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484293 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724494 Ecoul = 24.08554703480786 +cycle= 91 E= -74.3709433924371 delta_E= -5.68e-14 |g|= 9.34e-14 |ddm|= 1.17e-13 + CPU time for cycle= 91 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.01973e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597855 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597855 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484293 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.5317661836913 LUMO = -0.108463217686616 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.085547034807867 +cycle= 92 E= -74.370943392437 delta_E= 5.68e-14 |g|= 6.47e-14 |ddm|= 7.48e-14 + CPU time for cycle= 92 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.21716e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597874 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597874 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.077582216648428 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686626 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724494 Ecoul = 24.085547034807885 +cycle= 93 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 6.92e-14 |ddm|= 6.08e-14 + CPU time for cycle= 93 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.14841e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597869 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597869 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484287 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686622 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272449 Ecoul = 24.08554703480786 +cycle= 94 E= -74.370943392437 delta_E= 1.42e-14 |g|= 1.19e-13 |ddm|= 1.32e-13 + CPU time for cycle= 94 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.62517e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597867 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597867 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484288 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484287 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686623 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724483 Ecoul = 24.08554703480783 +cycle= 95 E= -74.370943392437 delta_E= 4.26e-14 |g|= 1.39e-13 |ddm|= 1.29e-13 + CPU time for cycle= 95 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.69425e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597879 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597879 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369127 LUMO = -0.108463217686627 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.085547034807846 +cycle= 96 E= -74.370943392437 delta_E= -4.26e-14 |g|= 1.05e-13 |ddm|= 3.77e-14 + CPU time for cycle= 96 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.62051e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597859 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597859 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484287 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686619 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724483 Ecoul = 24.085547034807828 +cycle= 97 E= -74.370943392437 delta_E= 4.26e-14 |g|= 6.8e-14 |ddm|= 3.53e-14 + CPU time for cycle= 97 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.52659e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597874 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597874 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484294 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686624 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724484 Ecoul = 24.08554703480783 +cycle= 98 E= -74.370943392437 delta_E= -1.42e-14 |g|= 9.04e-14 |ddm|= 1.36e-13 + CPU time for cycle= 98 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=9.41636e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597867 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323029 LUMO = -0.128052556597867 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686622 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.08554703480783 +cycle= 99 E= -74.370943392437 delta_E= -1.42e-14 |g|= 6.53e-14 |ddm|= 2.64e-14 + CPU time for cycle= 99 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=9.34757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597872 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597872 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686619 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.085547034807853 +cycle= 100 E= -74.370943392437 delta_E= 0 |g|= 1e-13 |ddm|= 3.57e-14 + CPU time for cycle= 100 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.74169e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597866 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597866 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369127 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272448 Ecoul = 24.085547034807817 +cycle= 101 E= -74.370943392437 delta_E= 4.26e-14 |g|= 1.2e-13 |ddm|= 5.04e-14 + CPU time for cycle= 101 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.88326e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.12805255659785 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.12805255659785 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.077582216648429 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484297 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.08554703480786 +cycle= 102 E= -74.370943392437 delta_E= -1.42e-14 |g|= 1.15e-13 |ddm|= 3.22e-14 + CPU time for cycle= 102 0.08 sec, wall time 0.02 sec +diis-norm(errvec)=1.54649e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597867 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597867 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484297 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484288 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686622 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.08554703480786 +cycle= 103 E= -74.370943392437 delta_E= -2.84e-14 |g|= 6.24e-14 |ddm|= 6.66e-15 + CPU time for cycle= 103 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=8.94801e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597856 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597856 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484284 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484302 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686614 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724484 Ecoul = 24.08554703480784 +cycle= 104 E= -74.370943392437 delta_E= 2.84e-14 |g|= 9.22e-14 |ddm|= 8.53e-14 + CPU time for cycle= 104 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.46529e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528609 LUMO (Ag) = -0.128052556597876 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597876 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484296 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.077582216648428 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686624 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724483 Ecoul = 24.08554703480783 +cycle= 105 E= -74.370943392437 delta_E= 0 |g|= 1.22e-13 |ddm|= 4.95e-14 + CPU time for cycle= 105 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.37385e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597851 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597851 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484299 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.077582216648428 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686631 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.085547034807846 +cycle= 106 E= -74.370943392437 delta_E= -1.42e-14 |g|= 7.92e-14 |ddm|= 1.19e-13 + CPU time for cycle= 106 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=6.85693e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528609 LUMO (Ag) = -0.128052556597868 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597868 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484292 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.08554703480785 +cycle= 107 E= -74.370943392437 delta_E= 0 |g|= 6.64e-14 |ddm|= 1.04e-13 + CPU time for cycle= 107 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=8.23713e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528609 LUMO (Ag) = -0.128052556597862 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597862 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484297 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686626 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.08554703480783 +cycle= 108 E= -74.370943392437 delta_E= -1.42e-14 |g|= 8.82e-14 |ddm|= 1.62e-14 + CPU time for cycle= 108 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.09159e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33003431528609 LUMO (Ag) = -0.128052556597861 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597861 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484287 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484301 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686624 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724483 Ecoul = 24.085547034807853 +cycle= 109 E= -74.370943392437 delta_E= 5.68e-14 |g|= 6.72e-14 |ddm|= 1.24e-14 + CPU time for cycle= 109 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=8.71397e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597867 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0722580232303 LUMO = -0.128052556597867 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484311 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686627 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724489 Ecoul = 24.085547034807853 +cycle= 110 E= -74.370943392437 delta_E= -5.68e-14 |g|= 7.29e-14 |ddm|= 2.33e-14 + CPU time for cycle= 110 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.57223e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597861 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597861 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484288 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484299 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484286 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.5317661836913 LUMO = -0.108463217686614 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.085547034807867 +cycle= 111 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 6.9e-14 |ddm|= 1.35e-14 + CPU time for cycle= 111 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=7.24421e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.12805255659787 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.12805255659787 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484278 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369127 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.085547034807874 +cycle= 112 E= -74.370943392437 delta_E= 1.42e-14 |g|= 7.44e-14 |ddm|= 1.75e-14 + CPU time for cycle= 112 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=9.15736e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597869 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597869 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484292 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686623 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.085547034807874 +cycle= 113 E= -74.370943392437 delta_E= 0 |g|= 8.8e-14 |ddm|= 1.02e-13 + CPU time for cycle= 113 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.19168e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33003431528609 LUMO (Ag) = -0.128052556597868 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597868 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484292 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484289 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484275 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369127 LUMO = -0.108463217686617 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272449 Ecoul = 24.085547034807874 +cycle= 114 E= -74.370943392437 delta_E= 1.42e-14 |g|= 8.36e-14 |ddm|= 1.49e-13 + CPU time for cycle= 114 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=9.56976e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597862 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323032 LUMO = -0.128052556597862 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484291 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484293 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686621 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.085547034807867 +cycle= 115 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 8.76e-14 |ddm|= 3.69e-14 + CPU time for cycle= 115 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.20105e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528608 LUMO (Ag) = -0.128052556597859 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597859 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528608 LUMO = -0.0775822166484277 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484295 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.077582216648429 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369129 LUMO = -0.108463217686619 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724486 Ecoul = 24.08554703480784 +cycle= 116 E= -74.370943392437 delta_E= 2.84e-14 |g|= 7.21e-14 |ddm|= 7.31e-14 + CPU time for cycle= 116 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=1.18342e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597861 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597861 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484285 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484292 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484283 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369127 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.4564904272449 Ecoul = 24.085547034807853 +cycle= 117 E= -74.3709433924371 delta_E= -2.84e-14 |g|= 6.27e-14 |ddm|= 8.3e-14 + CPU time for cycle= 117 0.09 sec, wall time 0.02 sec +diis-norm(errvec)=8.04195e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597868 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597868 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484281 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.077582216648429 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369128 LUMO = -0.108463217686619 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724492 Ecoul = 24.085547034807853 +cycle= 118 E= -74.3709433924371 delta_E= 0 |g|= 7.42e-14 |ddm|= 5.55e-15 + CPU time for cycle= 118 0.09 sec, wall time 0.02 sec +alpha HOMO (B1u) = -1.33003431528609 LUMO (Ag) = -0.128052556597865 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07225802323031 LUMO = -0.128052556597865 + mo_energy = [-2.14120324e+01 -2.07225802e+00 -1.28052557e-01 2.84238972e-01 + 2.84238972e-01 6.44670328e-01 1.55839320e+00 1.55839320e+00 + 4.49510615e+00 6.22191431e+00 6.22191431e+00 2.72785018e+01 + 4.30990767e+01 4.30990767e+01 1.47582756e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B2g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-B3g nocc = 0 + mo_energy = [ 0.28423897 1.5583932 6.22191431 43.09907673] +alpha-Au nocc = 0 + mo_energy = [1.58224206 5.79047405] +alpha-B1u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484279 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B2u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484292 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +alpha-B3u nocc = 1 HOMO = -1.33003431528609 LUMO = -0.0775822166484282 + mo_energy = [-1.33003432e+00 -7.75822166e-02 4.66466065e-01 1.58224206e+00 + 1.58224206e+00 3.34309985e+00 5.79047405e+00 5.79047405e+00 + 2.52100647e+01 1.37445326e+02] +beta-Ag nocc = 2 HOMO = -1.53176618369127 LUMO = -0.10846321768662 + mo_energy = [-2.12792368e+01 -1.53176618e+00 -1.08463218e-01 3.14652716e-01 + 3.14652716e-01 7.28856556e-01 1.71450111e+00 1.71450111e+00 + 4.64802184e+00 6.44778714e+00 6.44778714e+00 2.73692126e+01 + 4.31968055e+01 4.31968055e+01 1.47607411e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B2g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-B3g nocc = 0 + mo_energy = [ 0.31465272 1.71450111 6.44778714 43.19680547] +beta-Au nocc = 0 + mo_energy = [1.61367857 5.9083264 ] +beta-B1u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82590623e-01 -4.68614134e-02 5.98770502e-01 1.61367857e+00 + 1.61367857e+00 3.54954568e+00 5.90832640e+00 5.90832640e+00 + 2.53179986e+01 1.37471138e+02] +multiplicity = 3.755554 2S+1 = 4.002776 +E1 = -98.45649042724487 Ecoul = 24.08554703480786 +Extra cycle E= -74.370943392437 delta_E= 4.26e-14 |g|= 1.29e-13 |ddm|= 5.55e-15 + CPU time for scf_cycle 11.51 sec, wall time 3.20 sec + CPU time for SCF 11.53 sec, wall time 3.25 sec +converged SCF energy = -74.370943392437 = 3.755554 2S+1 = 4.002776 diff --git a/O+/NR/AE/PySCF-MRCC/aCV4Z/CC5-6/mrcc.out b/O+/NR/AE/PySCF-MRCC/aCV4Z/CC5-6/mrcc.out new file mode 100644 index 0000000..9a88535 --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV4Z/CC5-6/mrcc.out @@ -0,0 +1,1184 @@ +Starting run at: Thu Feb 20 19:34:48 EST 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-02-20 19:34:48 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVQZ-EMSL +iface=cfour +uncontract=off +calc=CC(5)(6) +ccprog=mrcc +mem=1950GB +core=corr +itol=18 +scftol=13 +cctol=5 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+1 +mult=4 +refdet=serialno +1,2 +3-5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvqz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(5)(6) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=5 + charge=+1 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1950gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-02-20 19:34:49 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.0307E+15 + Probable CPU time per iteration step (hours): 20307.39 + Required memory (Mbytes): 761578.3 + Number of intermediates: 164 + Number of intermediates to be stored: 68 + Length of intermediate file (Mbytes): 303728.5 + + ************************ 2025-02-20 19:34:50 ************************* + Executing xmrcc... + + ********************************************************************** + CC(5)(6) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 145 + Number of 2 -fold excitations: 23246 + Number of 3 -fold excitations: 2048756 + Number of 4 -fold excitations: 89551919 + Number of 5 -fold excitations: 1916836955 + Total number of configurations: 2008461022 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 152002.7 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 16296407810 + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 2460334592 + Number of 6 -fold excitations: 18756742402 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 744326.2643 744326.2643 + Integer: 58471.6600 + Total: 802797.9243 802797.9243 + + + ************************ 2025-02-20 20:00:52 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.1975E+09 + Probable CPU time per iteration step (hours): 0.02 + Required memory (Mbytes): 16199.8 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 267.7 + + ************************ 2025-02-20 20:00:55 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 145 + Number of 2 -fold excitations: 23246 + Total number of configurations: 23392 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 204.5 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 377675 + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 1444562 + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 226519 + Number of 3 -fold excitations: 2048756 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 189.5944 1141.5645 + Integer: 5.6283 + Total: 195.2227 1147.1928 + + + ************************ 2025-02-20 20:00:56 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 1141.6 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 145 + Number of 2-fold excitations: 23246 + Total number of determinants: 23392 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 204.5 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.375804097398 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 3.10442766 + CPU time [min]: 1.287 Wall time [min]: 0.627 + + Iteration 1 CC energy: -74.54152854 Energy decrease: 0.16572445 + ====================================================================== + Norm of residual vector: 0.15289880 + CPU time [min]: 1.880 Wall time [min]: 0.756 + + Iteration 2 CC energy: -74.55443294 Energy decrease: 0.01290439 + ====================================================================== + Norm of residual vector: 0.02594682 + CPU time [min]: 2.447 Wall time [min]: 0.871 + + Iteration 3 CC energy: -74.55597077 Energy decrease: 0.00153783 + ====================================================================== + Norm of residual vector: 0.00573648 + CPU time [min]: 3.011 Wall time [min]: 0.987 + + Iteration 4 CC energy: -74.55605873 Energy decrease: 0.00008796 + ====================================================================== + Norm of residual vector: 0.00137191 + CPU time [min]: 3.575 Wall time [min]: 1.103 + + Iteration 5 CC energy: -74.55604942 Energy decrease: 0.00000931 + ====================================================================== + Norm of residual vector: 0.00033762 + CPU time [min]: 4.237 Wall time [min]: 1.229 + + Iteration 6 CC energy: -74.55605230 Energy decrease: 0.00000288 + ====================================================================== + Norm of residual vector: 0.00005864 + CPU time [min]: 4.792 Wall time [min]: 1.342 + + Iteration 7 CC energy: -74.55605316 Energy decrease: 0.00000086 + ====================================================================== + Norm of residual vector: 0.00001015 + CPU time [min]: 5.354 Wall time [min]: 1.458 + + Iteration 8 CC energy: -74.55605313 Energy decrease: 0.00000003 + ====================================================================== + Norm of residual vector: 0.00000178 + CPU time [min]: 5.918 Wall time [min]: 1.573 + + Iteration 9 CC energy: -74.55605310 Energy decrease: 0.00000002 + ====================================================================== + + Iteration has converged in 9 steps. + + Final results: + Total CCSD energy [au]: -74.556053104628 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 377675 + CPU time [min]: 6.269 Wall time [min]: 1.603 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 1444562 + CPU time [min]: 6.710 Wall time [min]: 1.642 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 226519 + CPU time [min]: 6.834 Wall time [min]: 1.652 + ====================================================================== + Number of 3-fold excitations: 2048756 + + + CPU time [min]: 6.835 Wall time [min]: 1.652 + + Total CCSD[T] energy [au]: -74.558306878705 + Total CCSD(T) energy [au]: -74.558291594336 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.011295 2a 2b -> 18a 18b + -0.015038 3a 2b -> 11a 3b + 0.010998 3a 2b -> 18a 3b + 0.014366 3a 2b -> 26a 3b + -0.025405 3a 2b -> 27a 3b + -0.019093 3a 2b -> 51a 3b + -0.013144 3a 2b -> 13a 5b + -0.025275 3a 2b -> 29a 5b + -0.016574 3a 2b -> 54a 5b + -0.013144 3a 2b -> 14a 4b + -0.025275 3a 2b -> 30a 4b + -0.016574 3a 2b -> 55a 4b + -0.012776 3a 2b -> 15a 18b + -0.011864 3a 2b -> 31a 18b + -0.011216 3a 2b -> 31a 37b + 0.014051 4a 2b -> 10a 4b + 0.010998 4a 2b -> 18a 4b + 0.014818 4a 2b -> 26a 4b + 0.025144 4a 2b -> 27a 4b + 0.010686 4a 2b -> 51a 4b + 0.015877 4a 2b -> 52a 4b + -0.013144 4a 2b -> 12a 5b + -0.025275 4a 2b -> 28a 5b + -0.016574 4a 2b -> 53a 5b + -0.013144 4a 2b -> 14a 3b + -0.025275 4a 2b -> 30a 3b + -0.016574 4a 2b -> 55a 3b + -0.012776 4a 2b -> 16a 18b + -0.011864 4a 2b -> 32a 18b + -0.011216 4a 2b -> 32a 37b + -0.011995 5a 2b -> 10a 5b + 0.010998 5a 2b -> 18a 5b + -0.029184 5a 2b -> 26a 5b + -0.017193 5a 2b -> 52a 5b + -0.013144 5a 2b -> 12a 4b + -0.025275 5a 2b -> 28a 4b + -0.016574 5a 2b -> 53a 4b + -0.013144 5a 2b -> 13a 3b + -0.025275 5a 2b -> 29a 3b + -0.016574 5a 2b -> 54a 3b + -0.012776 5a 2b -> 17a 18b + -0.011864 5a 2b -> 33a 18b + -0.011216 5a 2b -> 33a 37b + -0.012001 4a 5a -> 16a 17a + 0.010833 4a 5a -> 26a 28a + 0.010685 4a 5a -> 17a 32a + -0.010685 4a 5a -> 16a 33a + -0.012188 4a 5a -> 32a 33a + -0.012001 3a 5a -> 15a 17a + 0.010722 3a 5a -> 26a 29a + 0.010685 3a 5a -> 17a 31a + -0.010685 3a 5a -> 15a 33a + -0.012188 3a 5a -> 31a 33a + -0.012001 3a 4a -> 15a 16a + -0.012445 3a 4a -> 27a 30a + 0.010685 3a 4a -> 16a 31a + -0.010685 3a 4a -> 15a 32a + -0.012188 3a 4a -> 31a 32a + + ************************ 2025-02-20 20:02:35 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 5.0814E+11 + Probable CPU time per iteration step (hours): 5.08 + Required memory (Mbytes): 16199.8 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 289.7 + + ************************ 2025-02-20 20:02:36 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 145 + Number of 2 -fold excitations: 23246 + Number of 3 -fold excitations: 2048756 + Total number of configurations: 2072148 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 221.4 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 2 + Number of excitations: 38032021 + Spin case 2 Alpha: 3 Beta: 1 + Number of excitations: 48649058 + Spin case 3 Alpha: 4 Beta: 0 + Number of excitations: 2870840 + Number of 4 -fold excitations: 89551919 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 660.0195 1077.3178 + Integer: 50.8434 + Total: 710.8629 1128.1612 + + + ************************ 2025-02-20 20:02:40 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 1077.3 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 145 + Number of 2-fold excitations: 23246 + Number of 3-fold excitations: 2048756 + Total number of determinants: 2072148 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 221.4 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.375804097398 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.22060859 + CPU time [min]: 3.641 Wall time [min]: 0.888 + + Iteration 1 CC energy: -74.55605311 Energy decrease: 2.8390E-09 + ====================================================================== + Norm of residual vector: 0.02478281 + CPU time [min]: 6.290 Wall time [min]: 1.218 + + Iteration 2 CC energy: -74.55804183 Energy decrease: 0.00198872 + ====================================================================== + Norm of residual vector: 0.00679935 + CPU time [min]: 8.994 Wall time [min]: 1.553 + + Iteration 3 CC energy: -74.55843374 Energy decrease: 0.00039191 + ====================================================================== + Norm of residual vector: 0.00118781 + CPU time [min]: 11.689 Wall time [min]: 1.886 + + Iteration 4 CC energy: -74.55847698 Energy decrease: 0.00004324 + ====================================================================== + Norm of residual vector: 0.00031811 + CPU time [min]: 14.461 Wall time [min]: 2.226 + + Iteration 5 CC energy: -74.55848582 Energy decrease: 0.00000884 + ====================================================================== + Norm of residual vector: 0.00009561 + CPU time [min]: 17.257 Wall time [min]: 2.567 + + Iteration 6 CC energy: -74.55848583 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00002824 + CPU time [min]: 20.136 Wall time [min]: 2.931 + + Iteration 7 CC energy: -74.55848604 Energy decrease: 0.00000021 + ====================================================================== + Norm of residual vector: 0.00000808 + CPU time [min]: 22.944 Wall time [min]: 3.272 + + Iteration 8 CC energy: -74.55848607 Energy decrease: 0.00000003 + ====================================================================== + + Iteration has converged in 8 steps. + + Final results: + Total CCSDT energy [au]: -74.558486068570 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 2 Beta: 2 + Number of excitations: 38032021 + CPU time [min]: 101.846 Wall time [min]: 10.494 + ====================================================================== + Spin case 2 Alpha: 3 Beta: 1 + Number of excitations: 48649058 + CPU time [min]: 169.352 Wall time [min]: 16.540 + ====================================================================== + Spin case 3 Alpha: 4 Beta: 0 + Number of excitations: 2870840 + CPU time [min]: 179.156 Wall time [min]: 17.446 + ====================================================================== + Number of 4-fold excitations: 89551919 + + T_2^+ contribution [au]: -0.000010684821 + T_3^+ contribution [au]: -0.000021254148 + T_1^+ * T_2^+ contribution [au]: 0.000000290861 + T_1^+ * contribution [au]: 0.000000186155 + T_2^+ * f_ai contribution [au]: 0.000000000000 + + CPU time [min]: 179.497 Wall time [min]: 17.481 + + Total CCSDT[Q] energy [au]: -74.558496753391 + Total CCSDT(Q)/A energy [au]: -74.558517716678 + Total CCSDT(Q)/B energy [au]: -74.558517821384 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.011555 2a 2b -> 18a 18b + 0.010117 2a 2b -> 15a 3b + 0.010117 2a 2b -> 16a 4b + 0.010117 2a 2b -> 17a 5b + 0.010140 3a 2b -> 6a 3b + -0.015790 3a 2b -> 11a 3b + 0.011391 3a 2b -> 18a 3b + 0.014833 3a 2b -> 26a 3b + -0.026230 3a 2b -> 27a 3b + -0.019378 3a 2b -> 51a 3b + -0.013801 3a 2b -> 13a 5b + -0.026097 3a 2b -> 29a 5b + -0.016822 3a 2b -> 54a 5b + -0.013801 3a 2b -> 14a 4b + -0.026097 3a 2b -> 30a 4b + -0.016822 3a 2b -> 55a 4b + -0.013219 3a 2b -> 15a 18b + -0.012074 3a 2b -> 31a 18b + -0.011382 3a 2b -> 31a 37b + 0.010140 4a 2b -> 6a 4b + 0.014753 4a 2b -> 10a 4b + 0.011391 4a 2b -> 18a 4b + 0.015300 4a 2b -> 26a 4b + 0.025961 4a 2b -> 27a 4b + 0.010845 4a 2b -> 51a 4b + 0.016114 4a 2b -> 52a 4b + -0.013801 4a 2b -> 12a 5b + -0.026097 4a 2b -> 28a 5b + -0.016822 4a 2b -> 53a 5b + -0.013801 4a 2b -> 14a 3b + -0.026097 4a 2b -> 30a 3b + -0.016822 4a 2b -> 55a 3b + -0.013219 4a 2b -> 16a 18b + -0.012074 4a 2b -> 32a 18b + -0.011382 4a 2b -> 32a 37b + 0.010140 5a 2b -> 6a 5b + -0.012595 5a 2b -> 10a 5b + 0.011391 5a 2b -> 18a 5b + -0.030133 5a 2b -> 26a 5b + -0.017450 5a 2b -> 52a 5b + -0.013801 5a 2b -> 12a 4b + -0.026097 5a 2b -> 28a 4b + -0.016822 5a 2b -> 53a 4b + -0.013801 5a 2b -> 13a 3b + -0.026097 5a 2b -> 29a 3b + -0.016822 5a 2b -> 54a 3b + -0.013219 5a 2b -> 17a 18b + -0.012074 5a 2b -> 33a 18b + -0.011382 5a 2b -> 33a 37b + -0.012538 4a 5a -> 16a 17a + 0.011196 4a 5a -> 26a 28a + 0.010925 4a 5a -> 17a 32a + -0.010925 4a 5a -> 16a 33a + -0.012387 4a 5a -> 32a 33a + -0.012538 3a 5a -> 15a 17a + 0.011081 3a 5a -> 26a 29a + 0.010925 3a 5a -> 17a 31a + -0.010925 3a 5a -> 15a 33a + -0.012387 3a 5a -> 31a 33a + -0.012538 3a 4a -> 15a 16a + -0.012862 3a 4a -> 27a 30a + 0.010925 3a 4a -> 16a 31a + -0.010925 3a 4a -> 15a 32a + -0.012387 3a 4a -> 31a 32a + + ************************ 2025-02-20 20:20:10 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 77 + Number of diagrams in T^5 equations: 8 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 3.9993E+13 + Probable CPU time per iteration step (hours): 399.93 + Required memory (Mbytes): 66545.7 + Number of intermediates: 119 + Number of intermediates to be stored: 52 + Length of intermediate file (Mbytes): 4816.3 + + ************************ 2025-02-20 20:20:11 ************************* + Executing xmrcc... + + ********************************************************************** + CC(4)(5) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 145 + Number of 2 -fold excitations: 23246 + Number of 3 -fold excitations: 2048756 + Number of 4 -fold excitations: 89551919 + Total number of configurations: 91624067 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 3030.6 + + ====================================================================== + + Spin case 1 Alpha: 3 Beta: 2 + Number of excitations: 1290515949 + Spin case 2 Alpha: 4 Beta: 1 + Number of excitations: 614818556 + Spin case 3 Alpha: 5 Beta: 0 + Number of excitations: 11502450 + Number of 5 -fold excitations: 1916836955 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 11244.0390 11244.0390 + Integer: 1757.8517 + Total: 13001.8907 13001.8907 + + + ************************ 2025-02-20 20:21:55 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ(P) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 11244.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 145 + Number of 2-fold excitations: 23246 + Number of 3-fold excitations: 2048756 + Number of 4-fold excitations: 89551919 + Total number of determinants: 91624067 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 3030.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.375804097398 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.02695930 + CPU time [min]: 89.389 Wall time [min]: 14.461 + + Iteration 1 CC energy: -74.55848605 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00309634 + CPU time [min]: 167.486 Wall time [min]: 26.413 + + Iteration 2 CC energy: -74.55848886 Energy decrease: 0.00000281 + ====================================================================== + Norm of residual vector: 0.00068419 + CPU time [min]: 246.306 Wall time [min]: 38.492 + + Iteration 3 CC energy: -74.55851253 Energy decrease: 0.00002368 + ====================================================================== + Norm of residual vector: 0.00014524 + CPU time [min]: 327.530 Wall time [min]: 50.618 + + Iteration 4 CC energy: -74.55851891 Energy decrease: 0.00000637 + ====================================================================== + Norm of residual vector: 0.00003283 + CPU time [min]: 409.507 Wall time [min]: 62.963 + + Iteration 5 CC energy: -74.55851944 Energy decrease: 0.00000053 + ====================================================================== + Norm of residual vector: 0.00000919 + CPU time [min]: 492.079 Wall time [min]: 75.427 + + Iteration 6 CC energy: -74.55851966 Energy decrease: 0.00000021 + ====================================================================== + + Iteration has converged in 6 steps. + + Final results: + Total CCSDTQ energy [au]: -74.558519655310 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 3 Beta: 2 + Number of excitations: 1290515949 + CPU time [min]: 6036.873 Wall time [min]: 571.405 + ====================================================================== + Spin case 2 Alpha: 4 Beta: 1 + Number of excitations: 614818556 + CPU time [min]: 8933.513 Wall time [min]: 821.375 + ====================================================================== + Spin case 3 Alpha: 5 Beta: 0 + Number of excitations: 11502450 + CPU time [min]: 9116.796 Wall time [min]: 837.688 + ====================================================================== + Number of 5-fold excitations: 1916836955 + + T_3^+ contribution [au]: -0.000000057986 + T_1^+ * T_2^+ contribution [au]: 0.000000000748 + T_1^+ * contribution [au]: 0.000000000545 + T_2^+ * f_ai contribution [au]: 0.000000000000 + T_2^+ contribution [au]: 0.000000001008 + + CPU time [min]: 9118.391 Wall time [min]: 838.430 + + Total CCSDTQ[P] energy [au]: -74.558519711540 + Total CCSDTQ(P)/A energy [au]: -74.558519711540 + Total CCSDTQ(P)/B energy [au]: -74.558519711744 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.011560 2a 2b -> 18a 18b + 0.010125 2a 2b -> 15a 3b + 0.010125 2a 2b -> 16a 4b + 0.010125 2a 2b -> 17a 5b + 0.010151 3a 2b -> 6a 3b + -0.015802 3a 2b -> 11a 3b + 0.011398 3a 2b -> 18a 3b + 0.014840 3a 2b -> 26a 3b + -0.026243 3a 2b -> 27a 3b + -0.019381 3a 2b -> 51a 3b + -0.013812 3a 2b -> 13a 5b + -0.026110 3a 2b -> 29a 5b + -0.016825 3a 2b -> 54a 5b + -0.013812 3a 2b -> 14a 4b + -0.026110 3a 2b -> 30a 4b + -0.016825 3a 2b -> 55a 4b + -0.013225 3a 2b -> 15a 18b + -0.012078 3a 2b -> 31a 18b + -0.011383 3a 2b -> 31a 37b + 0.010151 4a 2b -> 6a 4b + 0.014765 4a 2b -> 10a 4b + 0.011398 4a 2b -> 18a 4b + 0.015307 4a 2b -> 26a 4b + 0.025974 4a 2b -> 27a 4b + 0.010847 4a 2b -> 51a 4b + 0.016117 4a 2b -> 52a 4b + -0.013812 4a 2b -> 12a 5b + -0.026110 4a 2b -> 28a 5b + -0.016825 4a 2b -> 53a 5b + -0.013812 4a 2b -> 14a 3b + -0.026110 4a 2b -> 30a 3b + -0.016825 4a 2b -> 55a 3b + -0.013225 4a 2b -> 16a 18b + -0.012078 4a 2b -> 32a 18b + -0.011383 4a 2b -> 32a 37b + 0.010151 5a 2b -> 6a 5b + -0.012605 5a 2b -> 10a 5b + 0.011398 5a 2b -> 18a 5b + -0.030147 5a 2b -> 26a 5b + -0.017452 5a 2b -> 52a 5b + -0.013812 5a 2b -> 12a 4b + -0.026110 5a 2b -> 28a 4b + -0.016825 5a 2b -> 53a 4b + -0.013812 5a 2b -> 13a 3b + -0.026110 5a 2b -> 29a 3b + -0.016825 5a 2b -> 54a 3b + -0.013225 5a 2b -> 17a 18b + -0.012078 5a 2b -> 33a 18b + -0.011383 5a 2b -> 33a 37b + -0.012544 4a 5a -> 16a 17a + 0.011205 4a 5a -> 26a 28a + 0.010928 4a 5a -> 17a 32a + -0.010928 4a 5a -> 16a 33a + -0.012390 4a 5a -> 32a 33a + -0.012544 3a 5a -> 15a 17a + 0.011090 3a 5a -> 26a 29a + 0.010928 3a 5a -> 17a 31a + -0.010928 3a 5a -> 15a 33a + -0.012390 3a 5a -> 31a 33a + -0.012544 3a 4a -> 15a 16a + -0.012872 3a 4a -> 27a 30a + 0.010928 3a 4a -> 16a 31a + -0.010928 3a 4a -> 15a 32a + -0.012390 3a 4a -> 31a 32a + + ************************ 2025-02-21 10:20:26 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.0307E+15 + Probable CPU time per iteration step (hours): 20307.39 + Required memory (Mbytes): 761578.3 + Number of intermediates: 164 + Number of intermediates to be stored: 68 + Length of intermediate file (Mbytes): 303728.5 + + ************************ 2025-02-21 10:20:29 ************************* + Executing xmrcc... + + ********************************************************************** + CC(5)(6) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 145 + Number of 2 -fold excitations: 23246 + Number of 3 -fold excitations: 2048756 + Number of 4 -fold excitations: 89551919 + Number of 5 -fold excitations: 1916836955 + Total number of configurations: 2008461022 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 152002.7 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 16296407810 + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 2460334592 + Number of 6 -fold excitations: 18756742402 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 744326.2643 744326.2643 + Integer: 58471.6600 + Total: 802797.9243 802797.9243 + + + ************************ 2025-02-21 10:46:45 ************************* + Executing mrcc... + + ********************************************************************** + CC(5)(6) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 744326.3 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 145 + Number of 2-fold excitations: 23246 + Number of 3-fold excitations: 2048756 + Number of 4-fold excitations: 89551919 + Number of 5-fold excitations: 1916836955 + Total number of determinants: 2008461022 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 152002.7 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.375804097398 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00258694 + CPU time [min]: 2740.804 Wall time [min]: 408.503 + + Iteration 1 CC energy: -74.55851967 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00027575 + CPU time [min]: 5515.230 Wall time [min]: 793.511 + + Iteration 2 CC energy: -74.55851969 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00005731 + CPU time [min]: 8336.365 Wall time [min]: 1179.552 + + Iteration 3 CC energy: -74.55851968 Energy decrease: 1.1505E-09 + ====================================================================== + Norm of residual vector: 0.00001087 + CPU time [min]: 11174.175 Wall time [min]: 1575.435 + + Iteration 4 CC energy: -74.55851983 Energy decrease: 0.00000014 + ====================================================================== + Norm of residual vector: 0.00000241 + CPU time [min]: 14002.453 Wall time [min]: 1967.293 + + Iteration 5 CC energy: -74.55851987 Energy decrease: 0.00000005 + ====================================================================== + + Iteration has converged in 5 steps. + + Final results: + Total CCSDTQP energy [au]: -74.558519872804 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 16296407810 diff --git a/O+/NR/AE/PySCF-MRCC/aCV4Z/CC5-6/pyscf.out b/O+/NR/AE/PySCF-MRCC/aCV4Z/CC5-6/pyscf.out new file mode 100644 index 0000000..565d539 --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV4Z/CC5-6/pyscf.out @@ -0,0 +1,7949 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Cation/+1/AE/aCV4Z/CC-5-6/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCVQZ-EMSL.gbs', 'O') + }, + charge = 1, + spin = 3, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 8000, +) +mf = mol.UHF().set(conv_tol=1e-11,max_cycle=9999,ddm_tol=1e-13,direct_scf_tol=1e-13,chkfile=name+'.chk',init_guess='atom',irrep_nelec={'Ag': 4, 'B3u':1 , 'B2u':1 ,'B1u':1 }) +mf.kernel() + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nc31124.narval.calcul.quebec', release='4.18.0-553.34.1.el8_10.x86_64', version='#1 SMP Wed Jan 8 14:44:18 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Sat Feb 8 21:44:38 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 8000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 7 +[INPUT] charge = 1 +[INPUT] spin (= nelec alpha-beta = 2S) = 3 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [1 /1 ] 93.881 1 +[INPUT] 0 0 [1 /1 ] 34.9 1 +[INPUT] 0 0 [12 /2 ] 61420 9e-05 -2e-05 + 9199 0.000698 -0.000159 + 2091 0.003664 -0.000829 + 590.9 0.015218 -0.003508 + 192.3 0.052423 -0.012156 + 69.32 0.145921 -0.036261 + 26.97 0.305258 -0.082992 + 11.1 0.398508 -0.15209 + 4.682 0.21698 -0.115331 + 1.428 0.017594 0.288979 + 0.5547 -0.002502 0.586128 + 0.2067 0.000954 0.277624 +[INPUT] 0 0 [1 /1 ] 12.974 1 +[INPUT] 0 0 [1 /1 ] 1.428 1 +[INPUT] 0 0 [1 /1 ] 0.5547 1 +[INPUT] 0 0 [1 /1 ] 0.2067 1 +[INPUT] 0 0 [1 /1 ] 0.06959 1 +[INPUT] 1 0 [1 /1 ] 126.14 1 +[INPUT] 1 0 [1 /1 ] 42.73 1 +[INPUT] 1 0 [1 /1 ] 14.475 1 +[INPUT] 1 0 [1 /1 ] 1.531 1 +[INPUT] 1 0 [6 /1 ] 63.42 0.006044 + 14.66 0.041799 + 4.459 0.161143 + 1.531 0.356731 + 0.5302 0.448309 + 0.175 0.24494 +[INPUT] 1 0 [1 /1 ] 0.5302 1 +[INPUT] 1 0 [1 /1 ] 0.175 1 +[INPUT] 1 0 [1 /1 ] 0.05348 1 +[INPUT] 2 0 [1 /1 ] 57.544 1 +[INPUT] 2 0 [1 /1 ] 14.927 1 +[INPUT] 2 0 [1 /1 ] 3.775 1 +[INPUT] 2 0 [1 /1 ] 1.3 1 +[INPUT] 2 0 [1 /1 ] 0.444 1 +[INPUT] 2 0 [1 /1 ] 0.154 1 +[INPUT] 3 0 [1 /1 ] 26.483 1 +[INPUT] 3 0 [1 /1 ] 2.666 1 +[INPUT] 3 0 [1 /1 ] 0.859 1 +[INPUT] 3 0 [1 /1 ] 0.324 1 +[INPUT] 4 0 [1 /1 ] 1.846 1 +[INPUT] 4 0 [1 /1 ] 0.714 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 27 +num. orbitals of irrep B1g = 10 +num. orbitals of irrep B2g = 10 +num. orbitals of irrep B3g = 10 +num. orbitals of irrep Au = 4 +num. orbitals of irrep B1u = 16 +num. orbitals of irrep B2u = 16 +num. orbitals of irrep B3u = 16 +number of shells = 28 +number of NR pGTOs = 134 +number of NR cGTOs = 109 +basis = {'O': [[0, [93.881, 1.0]], [0, [34.9, 1.0]], [0, [61420.0, 9e-05, -2e-05], [9199.0, 0.000698, -0.000159], [2091.0, 0.003664, -0.000829], [590.9, 0.015218, -0.003508], [192.3, 0.052423, -0.012156], [69.32, 0.145921, -0.036261], [26.97, 0.305258, -0.082992], [11.1, 0.398508, -0.15209], [4.682, 0.21698, -0.115331], [1.428, 0.017594, 0.288979], [0.5547, -0.002502, 0.586128], [0.2067, 0.000954, 0.277624]], [0, [12.974, 1.0]], [0, [1.428, 1.0]], [0, [0.5547, 1.0]], [0, [0.2067, 1.0]], [0, [0.06959, 1.0]], [1, [126.14, 1.0]], [1, [42.73, 1.0]], [1, [14.475, 1.0]], [1, [1.531, 1.0]], [1, [63.42, 0.006044], [14.66, 0.041799], [4.459, 0.161143], [1.531, 0.356731], [0.5302, 0.448309], [0.175, 0.24494]], [1, [0.5302, 1.0]], [1, [0.175, 1.0]], [1, [0.05348, 1.0]], [2, [57.544, 1.0]], [2, [14.927, 1.0]], [2, [3.775, 1.0]], [2, [1.3, 1.0]], [2, [0.444, 1.0]], [2, [0.154, 1.0]], [3, [26.483, 1.0]], [3, [2.666, 1.0]], [3, [0.859, 1.0]], [3, [0.324, 1.0]], [4, [1.846, 1.0]], [4, [0.714, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [93.881] +bas 1, expnt(s) = [34.9] +bas 2, expnt(s) = [6.142e+04 9.199e+03 2.091e+03 5.909e+02 1.923e+02 6.932e+01 2.697e+01 + 1.110e+01 4.682e+00 1.428e+00 5.547e-01 2.067e-01] +bas 3, expnt(s) = [12.974] +bas 4, expnt(s) = [1.428] +bas 5, expnt(s) = [0.5547] +bas 6, expnt(s) = [0.2067] +bas 7, expnt(s) = [0.06959] +bas 8, expnt(s) = [126.14] +bas 9, expnt(s) = [42.73] +bas 10, expnt(s) = [14.475] +bas 11, expnt(s) = [1.531] +bas 12, expnt(s) = [63.42 14.66 4.459 1.531 0.5302 0.175 ] +bas 13, expnt(s) = [0.5302] +bas 14, expnt(s) = [0.175] +bas 15, expnt(s) = [0.05348] +bas 16, expnt(s) = [57.544] +bas 17, expnt(s) = [14.927] +bas 18, expnt(s) = [3.775] +bas 19, expnt(s) = [1.3] +bas 20, expnt(s) = [0.444] +bas 21, expnt(s) = [0.154] +bas 22, expnt(s) = [26.483] +bas 23, expnt(s) = [2.666] +bas 24, expnt(s) = [0.859] +bas 25, expnt(s) = [0.324] +bas 26, expnt(s) = [1.846] +bas 27, expnt(s) = [0.714] +CPU time: 0.92 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 1 1 0 24 25 0] + [ 0 0 1 1 0 26 27 0] + [ 0 0 12 2 0 28 40 0] + [ 0 0 1 1 0 64 65 0] + [ 0 0 1 1 0 66 67 0] + [ 0 0 1 1 0 68 69 0] + [ 0 0 1 1 0 70 71 0] + [ 0 0 1 1 0 72 73 0] + [ 0 1 1 1 0 74 75 0] + [ 0 1 1 1 0 76 77 0] + [ 0 1 1 1 0 78 79 0] + [ 0 1 1 1 0 80 81 0] + [ 0 1 6 1 0 82 88 0] + [ 0 1 1 1 0 94 95 0] + [ 0 1 1 1 0 96 97 0] + [ 0 1 1 1 0 98 99 0] + [ 0 2 1 1 0 100 101 0] + [ 0 2 1 1 0 102 103 0] + [ 0 2 1 1 0 104 105 0] + [ 0 2 1 1 0 106 107 0] + [ 0 2 1 1 0 108 109 0] + [ 0 2 1 1 0 110 111 0] + [ 0 3 1 1 0 112 113 0] + [ 0 3 1 1 0 114 115 0] + [ 0 3 1 1 0 116 117 0] + [ 0 3 1 1 0 118 119 0] + [ 0 4 1 1 0 120 121 0] + [ 0 4 1 1 0 122 123 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 9.38810000e+01 7.61988303e+01 3.49000000e+01 3.62772280e+01 + 6.14200000e+04 9.19900000e+03 2.09100000e+03 5.90900000e+02 + 1.92300000e+02 6.93200000e+01 2.69700000e+01 1.11000000e+01 + 4.68200000e+00 1.42800000e+00 5.54700000e-01 2.06700000e-01 + 8.87135990e-01 1.65644194e+00 2.86243952e+00 4.60795684e+00 + 6.83945763e+00 8.85680418e+00 9.12731616e+00 6.12272295e+00 + 1.74485198e+00 5.80665567e-02 -4.06299474e-03 7.38871750e-04 + -1.97141210e-01 -3.77326799e-01 -6.47642168e-01 -1.06220940e+00 + -1.58595265e+00 -2.20089212e+00 -2.48148699e+00 -2.33672689e+00 + -9.27437554e-01 9.53734520e-01 9.51811956e-01 2.15019292e-01 + 1.29740000e+01 1.72711177e+01 1.42800000e+00 3.30035897e+00 + 5.54700000e-01 1.62389763e+00 2.06700000e-01 7.74498145e-01 + 6.95900000e-02 3.42314386e-01 1.26140000e+02 1.23324802e+03 + 4.27300000e+01 3.18713536e+02 1.44750000e+01 8.23678269e+01 + 1.53100000e+00 4.96824931e+00 6.34200000e+01 1.46600000e+01 + 4.45900000e+00 1.53100000e+00 5.30200000e-01 1.75000000e-01 + 3.15566852e+00 3.49798127e+00 3.04608775e+00 1.77232745e+00 + 5.91713172e-01 8.08800478e-02 5.30200000e-01 1.31987878e+00 + 1.75000000e-01 3.30203714e-01 5.34800000e-02 7.50280468e-02 + 5.75440000e+01 3.13710799e+03 1.49270000e+01 2.95788523e+02 + 3.77500000e+00 2.66768200e+01 1.30000000e+00 4.12981172e+00 + 4.44000000e-01 6.30158188e-01 1.54000000e-01 9.87849189e-02 + 2.64830000e+01 3.13824263e+03 2.66600000e+00 1.79141286e+01 + 8.59000000e-01 1.40118339e+00 3.24000000e-01 1.56220000e-01 + 1.84600000e+00 7.09669709e+00 7.14000000e-01 5.20701927e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-11 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-13 +SCF max_cycles = 9999 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = out.chk +max_memory 8000 MB (current use 90 MB) +number electrons alpha = 5 beta = 2 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 155077.68801121984 +Set gradient conv threshold to 3.16228e-06 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = AtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmpl0w0s8fa +max_memory 8000 MB (current use 91 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999907064959527 +E1 = -103.09138659197883 E_coul = 28.805592907560875 +init E= -74.285793684418 +l = 0 e_0 = -20.7014369 +l = 0 e_1 = -1.2631256 +l = 0 e_2 = 0.138604803 +l = 0 e_3 = 0.88259461 +l = 0 e_4 = 3.7392987 +l = 0 e_5 = 16.3510571 +l = 0 e_6 = 62.9468463 +l = 0 e_7 = 215.55668 +l = 0 e_8 = 894.392837 +l = 1 e_0 = -0.390880622 +l = 1 e_1 = 0.139806964 +l = 1 e_2 = 0.715036275 +l = 1 e_3 = 2.69712405 +l = 1 e_4 = 9.25535098 +l = 1 e_5 = 33.0697731 +l = 1 e_6 = 116.44344 +l = 1 e_7 = 395.043869 +l = 2 e_0 = 0.471000012 +l = 2 e_1 = 1.51758772 +l = 2 e_2 = 4.28849052 +l = 2 e_3 = 12.5550778 +l = 2 e_4 = 46.9566322 +l = 2 e_5 = 198.478147 +l = 3 e_0 = 1.32440765 +l = 3 e_1 = 4.01247612 +l = 3 e_2 = 11.7733975 +l = 3 e_3 = 103.240571 +l = 4 e_0 = 3.61914447 +l = 4 e_1 = 10.546233 + CPU time for initialize scf 0.90 sec, wall time 0.34 sec +l = 0 e_0 = -20.7014369 +l = 0 e_1 = -1.2631256 +l = 0 e_2 = 0.138604803 +l = 0 e_3 = 0.88259461 +l = 0 e_4 = 3.7392987 +l = 0 e_5 = 16.3510571 +l = 0 e_6 = 62.9468463 +l = 0 e_7 = 215.55668 +l = 0 e_8 = 894.392837 +l = 1 e_0 = -0.390880622 +l = 1 e_1 = 0.139806964 +l = 1 e_2 = 0.715036275 +l = 1 e_3 = 2.69712405 +l = 1 e_4 = 9.25535098 +l = 1 e_5 = 33.0697731 +l = 1 e_6 = 116.44344 +l = 1 e_7 = 395.043869 +l = 2 e_0 = 0.471000012 +l = 2 e_1 = 1.51758772 +l = 2 e_2 = 4.28849052 +l = 2 e_3 = 12.5550778 +l = 2 e_4 = 46.9566322 +l = 2 e_5 = 198.478147 +l = 3 e_0 = 1.32440765 +l = 3 e_1 = 4.01247612 +l = 3 e_2 = 11.7733975 +l = 3 e_3 = 103.240571 +l = 4 e_0 = 3.61914447 +l = 4 e_1 = 10.546233 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.38223433047891 E_coul = 28.087487153835752 +cycle= 1 E= -74.2947471766432 delta_E= -0.00895 |g|= 0 |ddm|= 0.206 + CPU time for cycle= 1 0.13 sec, wall time 0.03 sec +diis-norm(errvec)=0.136149 +diis-c [-0.01853644 1. ] +l = 0 e_0 = -20.8772416 +l = 0 e_1 = -1.33290896 +l = 0 e_2 = 0.133444799 +l = 0 e_3 = 0.859480511 +l = 0 e_4 = 3.67555856 +l = 0 e_5 = 16.2253462 +l = 0 e_6 = 62.7819541 +l = 0 e_7 = 215.370757 +l = 0 e_8 = 894.189683 +l = 1 e_0 = -0.447326918 +l = 1 e_1 = 0.137409881 +l = 1 e_2 = 0.696744567 +l = 1 e_3 = 2.64119234 +l = 1 e_4 = 9.14842189 +l = 1 e_5 = 32.9167787 +l = 1 e_6 = 116.265071 +l = 1 e_7 = 394.849944 +l = 2 e_0 = 0.465875948 +l = 2 e_1 = 1.49224517 +l = 2 e_2 = 4.22872349 +l = 2 e_3 = 12.4464527 +l = 2 e_4 = 46.79731 +l = 2 e_5 = 198.293656 +l = 3 e_0 = 1.31659296 +l = 3 e_1 = 3.97702324 +l = 3 e_2 = 11.6840778 +l = 3 e_3 = 103.066798 +l = 4 e_0 = 3.60051914 +l = 4 e_1 = 10.4837403 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.75331267483074 E_coul = 28.45730103911235 +cycle= 2 E= -74.2960116357184 delta_E= -0.00126 |g|= 0 |ddm|= 0.0635 + CPU time for cycle= 2 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=0.0591743 +diis-c [-3.10419129e-04 2.94998531e-01 7.05001469e-01] +l = 0 e_0 = -20.8121807 +l = 0 e_1 = -1.31042459 +l = 0 e_2 = 0.135111728 +l = 0 e_3 = 0.866697309 +l = 0 e_4 = 3.69757806 +l = 0 e_5 = 16.2711196 +l = 0 e_6 = 62.8429618 +l = 0 e_7 = 215.43978 +l = 0 e_8 = 894.263629 +l = 1 e_0 = -0.425800922 +l = 1 e_1 = 0.138389421 +l = 1 e_2 = 0.703774841 +l = 1 e_3 = 2.66204697 +l = 1 e_4 = 9.18793134 +l = 1 e_5 = 32.9731303 +l = 1 e_6 = 116.331053 +l = 1 e_7 = 394.921604 +l = 2 e_0 = 0.467735054 +l = 2 e_1 = 1.50138735 +l = 2 e_2 = 4.25064659 +l = 2 e_3 = 12.4866137 +l = 2 e_4 = 46.8563202 +l = 2 e_5 = 198.362236 +l = 3 e_0 = 1.3193848 +l = 3 e_1 = 3.9897652 +l = 3 e_2 = 11.7169251 +l = 3 e_3 = 103.13119 +l = 4 e_0 = 3.60708511 +l = 4 e_1 = 10.5064423 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62068408376663 E_coul = 28.324284982377257 +cycle= 3 E= -74.2963991013894 delta_E= -0.000387 |g|= 0 |ddm|= 0.0275 + CPU time for cycle= 3 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=0.00673045 +diis-c [-1.64456573e-06 -9.78006536e-02 -1.08066081e-01 1.20586673e+00] +l = 0 e_0 = -20.8155948 +l = 0 e_1 = -1.31258965 +l = 0 e_2 = 0.134938651 +l = 0 e_3 = 0.865965911 +l = 0 e_4 = 3.69602466 +l = 0 e_5 = 16.2684728 +l = 0 e_6 = 62.8397257 +l = 0 e_7 = 215.436575 +l = 0 e_8 = 894.260825 +l = 1 e_0 = -0.426727481 +l = 1 e_1 = 0.138358872 +l = 1 e_2 = 0.703457323 +l = 1 e_3 = 2.66102624 +l = 1 e_4 = 9.18584689 +l = 1 e_5 = 32.9700635 +l = 1 e_6 = 116.32769 +l = 1 e_7 = 394.918507 +l = 2 e_0 = 0.467616955 +l = 2 e_1 = 1.50086667 +l = 2 e_2 = 4.24947446 +l = 2 e_3 = 12.4844813 +l = 2 e_4 = 46.8530946 +l = 2 e_5 = 198.358842 +l = 3 e_0 = 1.3192053 +l = 3 e_1 = 3.98903503 +l = 3 e_2 = 11.715184 +l = 3 e_3 = 103.127643 +l = 4 e_0 = 3.60666667 +l = 4 e_1 = 10.5052062 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62858831739436 E_coul = 28.332184802363752 +cycle= 4 E= -74.2964035150306 delta_E= -4.41e-06 |g|= 0 |ddm|= 0.00419 + CPU time for cycle= 4 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=0.000239968 +diis-c [-4.05985558e-09 1.60916820e-03 2.30207032e-03 -5.18287177e-02 + 1.04791748e+00] +l = 0 e_0 = -20.8157237 +l = 0 e_1 = -1.31267863 +l = 0 e_2 = 0.134919967 +l = 0 e_3 = 0.865920716 +l = 0 e_4 = 3.6959419 +l = 0 e_5 = 16.2683566 +l = 0 e_6 = 62.8395998 +l = 0 e_7 = 215.436464 +l = 0 e_8 = 894.260748 +l = 1 e_0 = -0.426777847 +l = 1 e_1 = 0.138352676 +l = 1 e_2 = 0.703426477 +l = 1 e_3 = 2.66096124 +l = 1 e_4 = 9.1857473 +l = 1 e_5 = 32.9699397 +l = 1 e_6 = 116.327566 +l = 1 e_7 = 394.918407 +l = 2 e_0 = 0.467600508 +l = 2 e_1 = 1.50082689 +l = 2 e_2 = 4.24940162 +l = 2 e_3 = 12.4843776 +l = 2 e_4 = 46.8529646 +l = 2 e_5 = 198.35872 +l = 3 e_0 = 1.31918156 +l = 3 e_1 = 3.98897898 +l = 3 e_2 = 11.7150906 +l = 3 e_3 = 103.127506 +l = 4 e_0 = 3.60662453 +l = 4 e_1 = 10.5051281 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6288819298224 E_coul = 28.332478407638366 +cycle= 5 E= -74.296403522184 delta_E= -7.15e-09 |g|= 0 |ddm|= 0.000127 + CPU time for cycle= 5 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=1.15364e-05 +diis-c [-1.30088997e-11 -1.07599477e-04 -2.56426670e-04 7.33418475e-03 + -2.06163303e-01 1.19919314e+00] +l = 0 e_0 = -20.8157245 +l = 0 e_1 = -1.31268153 +l = 0 e_2 = 0.134918218 +l = 0 e_3 = 0.865918907 +l = 0 e_4 = 3.69593961 +l = 0 e_5 = 16.2683553 +l = 0 e_6 = 62.8395988 +l = 0 e_7 = 215.436463 +l = 0 e_8 = 894.260746 +l = 1 e_0 = -0.426779551 +l = 1 e_1 = 0.138352157 +l = 1 e_2 = 0.703424548 +l = 1 e_3 = 2.66095893 +l = 1 e_4 = 9.18574561 +l = 1 e_5 = 32.9699387 +l = 1 e_6 = 116.327565 +l = 1 e_7 = 394.918406 +l = 2 e_0 = 0.467598642 +l = 2 e_1 = 1.50082467 +l = 2 e_2 = 4.24939902 +l = 2 e_3 = 12.4843762 +l = 2 e_4 = 46.8529638 +l = 2 e_5 = 198.358719 +l = 3 e_0 = 1.31917907 +l = 3 e_1 = 3.98897593 +l = 3 e_2 = 11.7150888 +l = 3 e_3 = 103.127505 +l = 4 e_0 = 3.60662111 +l = 4 e_1 = 10.5051255 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62886809085539 E_coul = 28.332464568600063 +cycle= 6 E= -74.2964035222553 delta_E= -7.13e-11 |g|= 0 |ddm|= 9.76e-06 + CPU time for cycle= 6 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=1.4939e-06 +diis-c [-1.17830847e-13 -4.85889778e-06 1.44368755e-05 -8.85579922e-05 + 2.47056352e-03 -4.59432151e-02 1.04355163e+00] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268226 +l = 0 e_2 = 0.134918095 +l = 0 e_3 = 0.865918592 +l = 0 e_4 = 3.6959389 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780159 +l = 1 e_1 = 0.138352111 +l = 1 e_2 = 0.703424276 +l = 1 e_3 = 2.6609583 +l = 1 e_4 = 9.18574464 +l = 1 e_5 = 32.9699376 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598502 +l = 2 e_1 = 1.50082429 +l = 2 e_2 = 4.24939831 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358718 +l = 3 e_0 = 1.31917887 +l = 3 e_1 = 3.9889754 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662073 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6288702755418 E_coul = 28.33246675328601 +cycle= 7 E= -74.2964035222558 delta_E= -4.55e-13 |g|= 0 |ddm|= 6.73e-07 + CPU time for cycle= 7 0.14 sec, wall time 0.04 sec +diis-norm(errvec)=5.48282e-08 +diis-c [-3.04471227e-16 9.40567055e-07 -4.75568520e-07 -1.21747697e-05 + 3.74471098e-04 1.95718293e-03 -1.36626492e-01 1.13430655e+00] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918091 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030280775 E_coul = 28.332466780552206 +cycle= 8 E= -74.2964035222555 delta_E= 2.42e-13 |g|= 0 |ddm|= 6.13e-08 + CPU time for cycle= 8 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=1.44888e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.02551151e-15 3.94902901e-07 -8.68644127e-08 -6.66197894e-06 + 2.01303398e-04 4.61179915e-04 -5.30640873e-02 4.88888306e-01 + 5.63519652e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030244387 E_coul = 28.332466780188398 +cycle= 9 E= -74.2964035222555 delta_E= 7.11e-14 |g|= 0 |ddm|= 3.36e-10 + CPU time for cycle= 9 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=9.10443e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.60466541e-16 3.61791553e-01 -4.95324812e-07 1.99461660e-06 + 2.90995253e-05 9.31169770e-04 -3.88505035e-02 3.14454212e-01 + 3.61642971e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030104015 E_coul = 28.332466778784305 +cycle= 10 E= -74.2964035222558 delta_E= -3.69e-13 |g|= 0 |ddm|= 2.96e-10 + CPU time for cycle= 10 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=8.15006e-10 +Linear dependence found in DIIS error vectors. +diis-c [-1.66136909e-16 2.59002136e-01 2.59069732e-01 -4.15828195e-06 + 1.86655434e-04 -6.34951669e-04 -1.57032950e-02 2.39160948e-01 + 2.58922934e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030137034 E_coul = 28.332466779114952 +cycle= 11 E= -74.2964035222554 delta_E= 4.55e-13 |g|= 0 |ddm|= 5.66e-10 + CPU time for cycle= 11 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=9.9534e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.43509098e-16 2.04724657e-01 2.04730099e-01 2.04701110e-01 + 4.45014901e-05 -1.09452848e-06 -1.13063154e-02 1.92411353e-01 + 2.04695690e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598498 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887029917549 E_coul = 28.33246677691979 +cycle= 12 E= -74.2964035222557 delta_E= -3.13e-13 |g|= 0 |ddm|= 7.16e-10 + CPU time for cycle= 12 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=2.08981e-09 +Linear dependence found in DIIS error vectors. +diis-c [-7.78753072e-16 1.68246423e-01 1.68175189e-01 1.68174025e-01 + 1.68024270e-01 1.16879181e-04 -4.80943701e-03 1.63800052e-01 + 1.68272599e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780177 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598498 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887029992194 E_coul = 28.33246677766633 +cycle= 13 E= -74.2964035222556 delta_E= 8.53e-14 |g|= 0 |ddm|= 6.32e-10 + CPU time for cycle= 13 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=1.76976e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.22925554e-17 1.44015312e-01 1.43954673e-01 1.43954331e-01 + 1.43828504e-01 1.43881326e-01 -3.94506794e-03 1.40271810e-01 + 1.44039111e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030080573 E_coul = 28.33246677855034 +cycle= 14 E= -74.2964035222554 delta_E= 2.27e-13 |g|= 0 |ddm|= 3.31e-10 + CPU time for cycle= 14 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=1.30172e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.1157153e-16 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030580362 E_coul = 28.33246678354827 +cycle= 15 E= -74.2964035222553 delta_E= 4.26e-14 |g|= 0 |ddm|= 1.01e-09 + CPU time for cycle= 15 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=1.80473e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030253123 E_coul = 28.33246678027566 +cycle= 16 E= -74.2964035222556 delta_E= -2.13e-13 |g|= 0 |ddm|= 7.44e-10 + CPU time for cycle= 16 0.14 sec, wall time 0.03 sec +diis-norm(errvec)=2.25605e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030255091 E_coul = 28.33246678029525 +cycle= 17 E= -74.2964035222557 delta_E= -9.95e-14 |g|= 0 |ddm|= 1.68e-11 + CPU time for cycle= 17 0.14 sec, wall time 0.03 sec +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030198631 E_coul = 28.33246677973067 +Extra cycle E= -74.2964035222556 delta_E= 1.42e-14 |g|= 0 |ddm|= 1.68e-11 + CPU time for scf_cycle 3.36 sec, wall time 0.96 sec + CPU time for SCF 3.36 sec, wall time 0.96 sec +Atomic HF for atom O converged. SCF energy = -74.2964035222556 + +Atom O, E = -74.2964035223 +Nelec from initial guess = (np.float64(3.9999999999999996), np.float64(3.9999999999999996)) +E1 = -102.62887030198631 Ecoul = 28.332466779730673 +init E= -74.2964035222556 + CPU time for initialize scf 4.42 sec, wall time 1.32 sec +alpha HOMO (B3u) = -0.426780178152396 LUMO (Ag) = 0.134918091544619 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.31268228002298 LUMO = 0.134918091544619 + mo_energy = [-2.08157257e+01 -1.31268228e+00 1.34918092e-01 4.67598497e-01 + 4.67598497e-01 8.65918582e-01 1.50082428e+00 1.50082428e+00 + 3.60662072e+00 3.60662072e+00 3.60662072e+00 3.69593888e+00 + 4.24939828e+00 4.24939828e+00 1.05051247e+01 1.05051247e+01 + 1.05051247e+01 1.24843752e+01 1.24843752e+01 1.62683542e+01 + 4.68529626e+01 4.68529626e+01 6.28395976e+01 1.98358717e+02 + 1.98358717e+02 2.15436462e+02 8.94260745e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +alpha-B2g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +alpha-B3g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +alpha-Au nocc = 0 + mo_energy = [ 1.31917886 3.98897538 11.71508781 103.12750391] +alpha-B1u nocc = 1 HOMO = -0.426780178152404 LUMO = 0.138352109732429 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +alpha-B2u nocc = 1 HOMO = -0.426780178152397 LUMO = 0.138352109732446 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +alpha-B3u nocc = 1 HOMO = -0.426780178152396 LUMO = 0.138352109732455 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +beta-Ag nocc = 2 HOMO = -1.31268228002298 LUMO = 0.134918091544619 + mo_energy = [-2.08157257e+01 -1.31268228e+00 1.34918092e-01 4.67598497e-01 + 4.67598497e-01 8.65918582e-01 1.50082428e+00 1.50082428e+00 + 3.60662072e+00 3.60662072e+00 3.60662072e+00 3.69593888e+00 + 4.24939828e+00 4.24939828e+00 1.05051247e+01 1.05051247e+01 + 1.05051247e+01 1.24843752e+01 1.24843752e+01 1.62683542e+01 + 4.68529626e+01 4.68529626e+01 6.28395976e+01 1.98358717e+02 + 1.98358717e+02 2.15436462e+02 8.94260745e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +beta-B2g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +beta-B3g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +beta-Au nocc = 0 + mo_energy = [ 1.31917886 3.98897538 11.71508781 103.12750391] +beta-B1u nocc = 0 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +beta-B2u nocc = 0 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +beta-B3u nocc = 0 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +multiplicity = 3.75 2S+1 = 4 +E1 = -96.46412265751617 Ecoul = 22.251330345436266 +cycle= 1 E= -74.2127923120799 delta_E= 0.0836 |g|= 0.546 |ddm|= 0.605 + CPU time for cycle= 1 0.34 sec, wall time 0.12 sec +diis-norm(errvec)=0.771882 +diis-c [-0.59580153 1. ] +alpha HOMO (B2u) = -1.46966564579472 LUMO (Ag) = -0.159686775125519 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.23501440707922 LUMO = -0.159686775125519 + mo_energy = [-2.19019432e+01 -2.23501441e+00 -1.59686775e-01 1.37585547e-01 + 1.37585547e-01 4.16441049e-01 9.57650649e-01 9.57650649e-01 + 2.98493738e+00 3.09909095e+00 3.09909095e+00 3.09909095e+00 + 3.49951046e+00 3.49951046e+00 9.76499457e+00 9.76499457e+00 + 9.76499457e+00 1.15666148e+01 1.15666148e+01 1.53286333e+01 + 4.58227388e+01 4.58227388e+01 6.18140927e+01 1.97299318e+02 + 1.97299318e+02 2.14382795e+02 8.93198767e+02] +alpha-B1g nocc = 0 + mo_energy = [1.37585547e-01 9.57650649e-01 3.09909095e+00 3.09909095e+00 + 3.49951046e+00 9.76499457e+00 9.76499457e+00 1.15666148e+01 + 4.58227388e+01 1.97299318e+02] +alpha-B2g nocc = 0 + mo_energy = [1.37585547e-01 9.57650649e-01 3.09909095e+00 3.09909095e+00 + 3.49951046e+00 9.76499457e+00 9.76499457e+00 1.15666148e+01 + 4.58227388e+01 1.97299318e+02] +alpha-B3g nocc = 0 + mo_energy = [1.37585547e-01 9.57650649e-01 3.09909095e+00 3.09909095e+00 + 3.49951046e+00 9.76499457e+00 9.76499457e+00 1.15666148e+01 + 4.58227388e+01 1.97299318e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.92767027 3.37617104 10.86446484 102.07087417] +alpha-B1u nocc = 1 HOMO = -1.46966564579473 LUMO = -0.0962417596486985 + mo_energy = [-1.46966565e+00 -9.62417596e-02 2.79671822e-01 9.27670268e-01 + 9.27670268e-01 1.97206247e+00 3.37617104e+00 3.37617104e+00 + 8.29232035e+00 1.08644648e+01 1.08644648e+01 3.19619550e+01 + 1.02070874e+02 1.02070874e+02 1.15278865e+02 3.93857362e+02] +alpha-B2u nocc = 1 HOMO = -1.46966564579472 LUMO = -0.0962417596487036 + mo_energy = [-1.46966565e+00 -9.62417596e-02 2.79671822e-01 9.27670268e-01 + 9.27670268e-01 1.97206247e+00 3.37617104e+00 3.37617104e+00 + 8.29232035e+00 1.08644648e+01 1.08644648e+01 3.19619550e+01 + 1.02070874e+02 1.02070874e+02 1.15278865e+02 3.93857362e+02] +alpha-B3u nocc = 1 HOMO = -1.46966564579473 LUMO = -0.0962417596487044 + mo_energy = [-1.46966565e+00 -9.62417596e-02 2.79671822e-01 9.27670268e-01 + 9.27670268e-01 1.97206247e+00 3.37617104e+00 3.37617104e+00 + 8.29232035e+00 1.08644648e+01 1.08644648e+01 3.19619550e+01 + 1.02070874e+02 1.02070874e+02 1.15278865e+02 3.93857362e+02] +beta-Ag nocc = 2 HOMO = -1.76990087220049 LUMO = -0.130575874984532 + mo_energy = [-2.18056326e+01 -1.76990087e+00 -1.30575875e-01 1.71902490e-01 + 1.71902490e-01 4.78598778e-01 1.07396262e+00 1.07396262e+00 + 3.09023735e+00 3.13176877e+00 3.13176877e+00 3.13176877e+00 + 3.65809107e+00 3.65809107e+00 9.83158878e+00 9.83158878e+00 + 9.83158878e+00 1.16936025e+01 1.16936025e+01 1.54135579e+01 + 4.58813420e+01 4.58813420e+01 6.18487622e+01 1.97313251e+02 + 1.97313251e+02 2.14393351e+02 8.93201479e+02] +beta-B1g nocc = 0 + mo_energy = [1.71902490e-01 1.07396262e+00 3.13176877e+00 3.13176877e+00 + 3.65809107e+00 9.83158878e+00 9.83158878e+00 1.16936025e+01 + 4.58813420e+01 1.97313251e+02] +beta-B2g nocc = 0 + mo_energy = [1.71902490e-01 1.07396262e+00 3.13176877e+00 3.13176877e+00 + 3.65809107e+00 9.83158878e+00 9.83158878e+00 1.16936025e+01 + 4.58813420e+01 1.97313251e+02] +beta-B3g nocc = 0 + mo_energy = [1.71902490e-01 1.07396262e+00 3.13176877e+00 3.13176877e+00 + 3.65809107e+00 9.83158878e+00 9.83158878e+00 1.16936025e+01 + 4.58813420e+01 1.97313251e+02] +beta-Au nocc = 0 + mo_energy = [ 0.95265314 3.45237559 10.97013279 102.10665878] +beta-B1u nocc = 0 + mo_energy = [-5.83155229e-01 -7.58946394e-02 3.51335572e-01 9.52653144e-01 + 9.52653144e-01 2.10324419e+00 3.45237559e+00 3.45237559e+00 + 8.40782081e+00 1.09701328e+01 1.09701328e+01 3.20216991e+01 + 1.02106659e+02 1.02106659e+02 1.15299631e+02 3.93862826e+02] +beta-B2u nocc = 0 + mo_energy = [-5.83155229e-01 -7.58946394e-02 3.51335572e-01 9.52653144e-01 + 9.52653144e-01 2.10324419e+00 3.45237559e+00 3.45237559e+00 + 8.40782081e+00 1.09701328e+01 1.09701328e+01 3.20216991e+01 + 1.02106659e+02 1.02106659e+02 1.15299631e+02 3.93862826e+02] +beta-B3u nocc = 0 + mo_energy = [-5.83155229e-01 -7.58946394e-02 3.51335572e-01 9.52653144e-01 + 9.52653144e-01 2.10324419e+00 3.45237559e+00 3.45237559e+00 + 8.40782081e+00 1.09701328e+01 1.09701328e+01 3.20216991e+01 + 1.02106659e+02 1.02106659e+02 1.15299631e+02 3.93862826e+02] +multiplicity = 3.7504032 2S+1 = 4.0002016 +E1 = -98.57601526547276 Ecoul = 24.207065142052677 +cycle= 2 E= -74.3689501234201 delta_E= -0.156 |g|= 0.15 |ddm|= 0.394 + CPU time for cycle= 2 0.34 sec, wall time 0.12 sec +diis-norm(errvec)=0.211991 +diis-c [-0.03595537 0.11243889 0.88756111] +alpha HOMO (B3u) = -1.33393293725956 LUMO (Ag) = -0.137695998007319 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0793809099325 LUMO = -0.137695998007319 + mo_energy = [-2.14318108e+01 -2.07938091e+00 -1.37695998e-01 1.61176045e-01 + 1.61176045e-01 4.66664593e-01 1.02907307e+00 1.02907307e+00 + 3.13451399e+00 3.14953525e+00 3.14953525e+00 3.14953525e+00 + 3.64388654e+00 3.64388654e+00 9.92920208e+00 9.92920208e+00 + 9.92920208e+00 1.18474851e+01 1.18474851e+01 1.56593529e+01 + 4.62548643e+01 4.62548643e+01 6.22635360e+01 1.97804118e+02 + 1.97804118e+02 2.14889085e+02 8.93733990e+02] +alpha-B1g nocc = 0 + mo_energy = [1.61176045e-01 1.02907307e+00 3.14953525e+00 3.14953525e+00 + 3.64388654e+00 9.92920208e+00 9.92920208e+00 1.18474851e+01 + 4.62548643e+01 1.97804118e+02] +alpha-B2g nocc = 0 + mo_energy = [1.61176045e-01 1.02907307e+00 3.14953525e+00 3.14953525e+00 + 3.64388654e+00 9.92920208e+00 9.92920208e+00 1.18474851e+01 + 4.62548643e+01 1.97804118e+02] +alpha-B3g nocc = 0 + mo_energy = [1.61176045e-01 1.02907307e+00 3.14953525e+00 3.14953525e+00 + 3.64388654e+00 9.92920208e+00 9.92920208e+00 1.18474851e+01 + 4.62548643e+01 1.97804118e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.9523509 3.46997425 11.09726533 102.5464746 ] +alpha-B1u nocc = 1 HOMO = -1.33393293725956 LUMO = -0.0858363579677943 + mo_energy = [-1.33393294e+00 -8.58363580e-02 3.18349143e-01 9.52350901e-01 + 9.52350901e-01 2.10061110e+00 3.46997425e+00 3.46997425e+00 + 8.56779814e+00 1.10972653e+01 1.10972653e+01 3.23736765e+01 + 1.02546475e+02 1.02546475e+02 1.15765090e+02 3.94380533e+02] +alpha-B2u nocc = 1 HOMO = -1.33393293725956 LUMO = -0.0858363579677802 + mo_energy = [-1.33393294e+00 -8.58363580e-02 3.18349143e-01 9.52350901e-01 + 9.52350901e-01 2.10061110e+00 3.46997425e+00 3.46997425e+00 + 8.56779814e+00 1.10972653e+01 1.10972653e+01 3.23736765e+01 + 1.02546475e+02 1.02546475e+02 1.15765090e+02 3.94380533e+02] +alpha-B3u nocc = 1 HOMO = -1.33393293725956 LUMO = -0.0858363579677737 + mo_energy = [-1.33393294e+00 -8.58363580e-02 3.18349143e-01 9.52350901e-01 + 9.52350901e-01 2.10061110e+00 3.46997425e+00 3.46997425e+00 + 8.56779814e+00 1.10972653e+01 1.10972653e+01 3.23736765e+01 + 1.02546475e+02 1.02546475e+02 1.15765090e+02 3.94380533e+02] +beta-Ag nocc = 2 HOMO = -1.5666739808609 LUMO = -0.119276042788675 + mo_energy = [-2.13067912e+01 -1.56667398e+00 -1.19276043e-01 1.80550103e-01 + 1.80550103e-01 5.28059292e-01 1.13564352e+00 1.13564352e+00 + 3.17458822e+00 3.17458822e+00 3.17458822e+00 3.26207442e+00 + 3.83308655e+00 3.83308655e+00 1.00026684e+01 1.00026684e+01 + 1.00026684e+01 1.20109916e+01 1.20109916e+01 1.57679043e+01 + 4.63321697e+01 4.63321697e+01 6.23080183e+01 1.97822303e+02 + 1.97822303e+02 2.14902115e+02 8.93736943e+02] +beta-B1g nocc = 0 + mo_energy = [1.80550103e-01 1.13564352e+00 3.17458822e+00 3.17458822e+00 + 3.83308655e+00 1.00026684e+01 1.00026684e+01 1.20109916e+01 + 4.63321697e+01 1.97822303e+02] +beta-B2g nocc = 0 + mo_energy = [1.80550103e-01 1.13564352e+00 3.17458822e+00 3.17458822e+00 + 3.83308655e+00 1.00026684e+01 1.00026684e+01 1.20109916e+01 + 4.63321697e+01 1.97822303e+02] +beta-B3g nocc = 0 + mo_energy = [1.80550103e-01 1.13564352e+00 3.17458822e+00 3.17458822e+00 + 3.83308655e+00 1.00026684e+01 1.00026684e+01 1.20109916e+01 + 4.63321697e+01 1.97822303e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96753706 3.54396992 11.2258258 102.59412552] +beta-B1u nocc = 0 + mo_energy = [-3.99087459e-01 -6.11603495e-02 4.14123758e-01 9.67537063e-01 + 9.67537063e-01 2.27135378e+00 3.54396992e+00 3.54396992e+00 + 8.71646185e+00 1.12258258e+01 1.12258258e+01 3.24515335e+01 + 1.02594126e+02 1.02594126e+02 1.15791863e+02 3.94387099e+02] +beta-B2u nocc = 0 + mo_energy = [-3.99087459e-01 -6.11603495e-02 4.14123758e-01 9.67537063e-01 + 9.67537063e-01 2.27135378e+00 3.54396992e+00 3.54396992e+00 + 8.71646185e+00 1.12258258e+01 1.12258258e+01 3.24515335e+01 + 1.02594126e+02 1.02594126e+02 1.15791863e+02 3.94387099e+02] +beta-B3u nocc = 0 + mo_energy = [-3.99087459e-01 -6.11603495e-02 4.14123758e-01 9.67537063e-01 + 9.67537063e-01 2.27135378e+00 3.54396992e+00 3.54396992e+00 + 8.71646185e+00 1.12258258e+01 1.12258258e+01 3.24515335e+01 + 1.02594126e+02 1.02594126e+02 1.15791863e+02 3.94387099e+02] +multiplicity = 3.7526597 2S+1 = 4.0013296 +E1 = -98.44290790031138 Ecoul = 24.067948086910352 +cycle= 3 E= -74.374959813401 delta_E= -0.00601 |g|= 0.0346 |ddm|= 0.0869 + CPU time for cycle= 3 0.33 sec, wall time 0.09 sec +diis-norm(errvec)=0.0488882 +diis-c [-9.61396073e-04 -3.45053580e-02 -2.16736206e-01 1.25124156e+00] +alpha HOMO (B2u) = -1.32844354277535 LUMO (Ag) = -0.133858285762853 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.06931844245563 LUMO = -0.133858285762853 + mo_energy = [-2.14085195e+01 -2.06931844e+00 -1.33858286e-01 1.65954824e-01 + 1.65954824e-01 4.73828423e-01 1.03877812e+00 1.03877812e+00 + 3.14925689e+00 3.15877187e+00 3.15877187e+00 3.15877187e+00 + 3.65705640e+00 3.65705640e+00 9.94825972e+00 9.94825972e+00 + 9.94825972e+00 1.18698916e+01 1.18698916e+01 1.56832559e+01 + 4.62817131e+01 4.62817131e+01 6.22878996e+01 1.97825479e+02 + 1.97825479e+02 2.14907556e+02 8.93743850e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65954824e-01 1.03877812e+00 3.15877187e+00 3.15877187e+00 + 3.65705640e+00 9.94825972e+00 9.94825972e+00 1.18698916e+01 + 4.62817131e+01 1.97825479e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65954824e-01 1.03877812e+00 3.15877187e+00 3.15877187e+00 + 3.65705640e+00 9.94825972e+00 9.94825972e+00 1.18698916e+01 + 4.62817131e+01 1.97825479e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65954824e-01 1.03877812e+00 3.15877187e+00 3.15877187e+00 + 3.65705640e+00 9.94825972e+00 9.94825972e+00 1.18698916e+01 + 4.62817131e+01 1.97825479e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95755421 3.48286772 11.11853401 102.57358507] +alpha-B1u nocc = 1 HOMO = -1.32844354277536 LUMO = -0.0844286244329297 + mo_energy = [-1.32844354e+00 -8.44286244e-02 3.23099804e-01 9.57554205e-01 + 9.57554205e-01 2.11285637e+00 3.48286772e+00 3.48286772e+00 + 8.58862156e+00 1.11185340e+01 1.11185340e+01 3.23989444e+01 + 1.02573585e+02 1.02573585e+02 1.15787757e+02 3.94395763e+02] +alpha-B2u nocc = 1 HOMO = -1.32844354277535 LUMO = -0.0844286244329368 + mo_energy = [-1.32844354e+00 -8.44286244e-02 3.23099804e-01 9.57554205e-01 + 9.57554205e-01 2.11285637e+00 3.48286772e+00 3.48286772e+00 + 8.58862156e+00 1.11185340e+01 1.11185340e+01 3.23989444e+01 + 1.02573585e+02 1.02573585e+02 1.15787757e+02 3.94395763e+02] +alpha-B3u nocc = 1 HOMO = -1.32844354277536 LUMO = -0.0844286244329412 + mo_energy = [-1.32844354e+00 -8.44286244e-02 3.23099804e-01 9.57554205e-01 + 9.57554205e-01 2.11285637e+00 3.48286772e+00 3.48286772e+00 + 8.58862156e+00 1.11185340e+01 1.11185340e+01 3.23989444e+01 + 1.02573585e+02 1.02573585e+02 1.15787757e+02 3.94395763e+02] +beta-Ag nocc = 2 HOMO = -1.53340783133974 LUMO = -0.11682959817074 + mo_energy = [-2.12791667e+01 -1.53340783e+00 -1.16829598e-01 1.81658415e-01 + 1.81658415e-01 5.38050608e-01 1.14376090e+00 1.14376090e+00 + 3.18184066e+00 3.18184066e+00 3.18184066e+00 3.28619296e+00 + 3.85489890e+00 3.85489890e+00 1.00243062e+01 1.00243062e+01 + 1.00243062e+01 1.20402029e+01 1.20402029e+01 1.57985313e+01 + 4.63611166e+01 4.63611166e+01 6.23350199e+01 1.97844414e+02 + 1.97844414e+02 2.14921805e+02 8.93747473e+02] +beta-B1g nocc = 0 + mo_energy = [1.81658415e-01 1.14376090e+00 3.18184066e+00 3.18184066e+00 + 3.85489890e+00 1.00243062e+01 1.00243062e+01 1.20402029e+01 + 4.63611166e+01 1.97844414e+02] +beta-B2g nocc = 0 + mo_energy = [1.81658415e-01 1.14376090e+00 3.18184066e+00 3.18184066e+00 + 3.85489890e+00 1.00243062e+01 1.00243062e+01 1.20402029e+01 + 4.63611166e+01 1.97844414e+02] +beta-B3g nocc = 0 + mo_energy = [1.81658415e-01 1.14376090e+00 3.18184066e+00 3.18184066e+00 + 3.85489890e+00 1.00243062e+01 1.00243062e+01 1.20402029e+01 + 4.63611166e+01 1.97844414e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97001763 3.55713144 11.25325749 102.6222905 ] +beta-B1u nocc = 0 + mo_energy = [-3.81216832e-01 -5.88305513e-02 4.22757265e-01 9.70017633e-01 + 9.70017633e-01 2.28902534e+00 3.55713144e+00 3.55713144e+00 + 8.74240843e+00 1.12532575e+01 1.12532575e+01 3.24800313e+01 + 1.02622290e+02 1.02622290e+02 1.15815990e+02 3.94403129e+02] +beta-B2u nocc = 0 + mo_energy = [-3.81216832e-01 -5.88305513e-02 4.22757265e-01 9.70017633e-01 + 9.70017633e-01 2.28902534e+00 3.55713144e+00 3.55713144e+00 + 8.74240843e+00 1.12532575e+01 1.12532575e+01 3.24800313e+01 + 1.02622290e+02 1.02622290e+02 1.15815990e+02 3.94403129e+02] +beta-B3u nocc = 0 + mo_energy = [-3.81216832e-01 -5.88305513e-02 4.22757265e-01 9.70017633e-01 + 9.70017633e-01 2.28902534e+00 3.55713144e+00 3.55713144e+00 + 8.74240843e+00 1.12532575e+01 1.12532575e+01 3.24800313e+01 + 1.02622290e+02 1.02622290e+02 1.15815990e+02 3.94403129e+02] +multiplicity = 3.7548563 2S+1 = 4.0024274 +E1 = -98.46046045335493 Ecoul = 24.084685643014716 +cycle= 4 E= -74.3757748103402 delta_E= -0.000815 |g|= 0.0067 |ddm|= 0.0548 + CPU time for cycle= 4 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=0.00947968 +diis-c [-2.45757052e-05 2.09244566e-03 4.22361235e-02 -3.29961299e-01 + 1.28563273e+00] +alpha HOMO (B3u) = -1.33046381666876 LUMO (Ag) = -0.134099964880473 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07151913841276 LUMO = -0.134099964880473 + mo_energy = [-2.14112753e+01 -2.07151914e+00 -1.34099965e-01 1.65932915e-01 + 1.65932915e-01 4.73273059e-01 1.03843339e+00 1.03843339e+00 + 3.14750670e+00 3.15836678e+00 3.15836678e+00 3.15836678e+00 + 3.65518475e+00 3.65518475e+00 9.94655642e+00 9.94655642e+00 + 9.94655642e+00 1.18673776e+01 1.18673776e+01 1.56808358e+01 + 4.62799887e+01 4.62799887e+01 6.22859642e+01 1.97824199e+02 + 1.97824199e+02 2.14905987e+02 8.93742437e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65932915e-01 1.03843339e+00 3.15836678e+00 3.15836678e+00 + 3.65518475e+00 9.94655642e+00 9.94655642e+00 1.18673776e+01 + 4.62799887e+01 1.97824199e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65932915e-01 1.03843339e+00 3.15836678e+00 3.15836678e+00 + 3.65518475e+00 9.94655642e+00 9.94655642e+00 1.18673776e+01 + 4.62799887e+01 1.97824199e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65932915e-01 1.03843339e+00 3.15836678e+00 3.15836678e+00 + 3.65518475e+00 9.94655642e+00 9.94655642e+00 1.18673776e+01 + 4.62799887e+01 1.97824199e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.957443 3.48201548 11.11620292 102.57221349] +alpha-B1u nocc = 1 HOMO = -1.33046381666878 LUMO = -0.0846941980392369 + mo_energy = [-1.33046382e+00 -8.46941980e-02 3.22368794e-01 9.57442996e-01 + 9.57442996e-01 2.11125228e+00 3.48201548e+00 3.48201548e+00 + 8.58646655e+00 1.11162029e+01 1.11162029e+01 3.23970484e+01 + 1.02572213e+02 1.02572213e+02 1.15786203e+02 3.94394360e+02] +alpha-B2u nocc = 1 HOMO = -1.33046381666878 LUMO = -0.0846941980392436 + mo_energy = [-1.33046382e+00 -8.46941980e-02 3.22368794e-01 9.57442996e-01 + 9.57442996e-01 2.11125228e+00 3.48201548e+00 3.48201548e+00 + 8.58646655e+00 1.11162029e+01 1.11162029e+01 3.23970484e+01 + 1.02572213e+02 1.02572213e+02 1.15786203e+02 3.94394360e+02] +alpha-B3u nocc = 1 HOMO = -1.33046381666876 LUMO = -0.0846941980392605 + mo_energy = [-1.33046382e+00 -8.46941980e-02 3.22368794e-01 9.57442996e-01 + 9.57442996e-01 2.11125228e+00 3.48201548e+00 3.48201548e+00 + 8.58646655e+00 1.11162029e+01 1.11162029e+01 3.23970484e+01 + 1.02572213e+02 1.02572213e+02 1.15786203e+02 3.94394360e+02] +beta-Ag nocc = 2 HOMO = -1.53111314170392 LUMO = -0.116679775242594 + mo_energy = [-2.12789677e+01 -1.53111314e+00 -1.16679775e-01 1.81363437e-01 + 1.81363437e-01 5.38431518e-01 1.14271643e+00 1.14271643e+00 + 3.18104514e+00 3.18104514e+00 3.18104514e+00 3.28636235e+00 + 3.85394239e+00 3.85394239e+00 1.00227754e+01 1.00227754e+01 + 1.00227754e+01 1.20389455e+01 1.20389455e+01 1.57980442e+01 + 4.63599126e+01 4.63599126e+01 6.23343823e+01 1.97843615e+02 + 1.97843615e+02 2.14921192e+02 8.93746684e+02] +beta-B1g nocc = 0 + mo_energy = [1.81363437e-01 1.14271643e+00 3.18104514e+00 3.18104514e+00 + 3.85394239e+00 1.00227754e+01 1.00227754e+01 1.20389455e+01 + 4.63599126e+01 1.97843615e+02] +beta-B2g nocc = 0 + mo_energy = [1.81363437e-01 1.14271643e+00 3.18104514e+00 3.18104514e+00 + 3.85394239e+00 1.00227754e+01 1.00227754e+01 1.20389455e+01 + 4.63599126e+01 1.97843615e+02] +beta-B3g nocc = 0 + mo_energy = [1.81363437e-01 1.14271643e+00 3.18104514e+00 3.18104514e+00 + 3.85394239e+00 1.00227754e+01 1.00227754e+01 1.20389455e+01 + 4.63599126e+01 1.97843615e+02] +beta-Au nocc = 0 + mo_energy = [ 0.969602 3.55595261 11.25179902 102.62122285] +beta-B1u nocc = 0 + mo_energy = [-3.82301566e-01 -5.88337391e-02 4.22634914e-01 9.69601999e-01 + 9.69601999e-01 2.28814613e+00 3.55595261e+00 3.55595261e+00 + 8.74126053e+00 1.12517990e+01 1.12517990e+01 3.24790927e+01 + 1.02621223e+02 1.02621223e+02 1.15815297e+02 3.94402428e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82301566e-01 -5.88337391e-02 4.22634914e-01 9.69601999e-01 + 9.69601999e-01 2.28814613e+00 3.55595261e+00 3.55595261e+00 + 8.74126053e+00 1.12517990e+01 1.12517990e+01 3.24790927e+01 + 1.02621223e+02 1.02621223e+02 1.15815297e+02 3.94402428e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82301566e-01 -5.88337391e-02 4.22634914e-01 9.69601999e-01 + 9.69601999e-01 2.28814613e+00 3.55595261e+00 3.55595261e+00 + 8.74126053e+00 1.12517990e+01 1.12517990e+01 3.24790927e+01 + 1.02621223e+02 1.02621223e+02 1.15815297e+02 3.94402428e+02] +multiplicity = 3.7555062 2S+1 = 4.0027521 +E1 = -98.46734668561089 Ecoul = 24.091542816866845 +cycle= 5 E= -74.375803868744 delta_E= -2.91e-05 |g|= 0.000703 |ddm|= 0.00853 + CPU time for cycle= 5 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=0.000994232 +diis-c [-1.11163354e-07 2.09535028e-04 -4.31906945e-03 3.98227568e-02 + -2.37291745e-01 1.20157852e+00] +alpha HOMO (B3u) = -1.33060656583561 LUMO (Ag) = -0.134139634503728 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07172898741244 LUMO = -0.134139634503728 + mo_energy = [-2.14113251e+01 -2.07172899e+00 -1.34139635e-01 1.65896026e-01 + 1.65896026e-01 4.73195137e-01 1.03841393e+00 1.03841393e+00 + 3.14736597e+00 3.15829225e+00 3.15829225e+00 3.15829225e+00 + 3.65508331e+00 3.65508331e+00 9.94643932e+00 9.94643932e+00 + 9.94643932e+00 1.18673055e+01 1.18673055e+01 1.56807684e+01 + 4.62800989e+01 4.62800989e+01 6.22859829e+01 1.97824247e+02 + 1.97824247e+02 2.14905944e+02 8.93742258e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65896026e-01 1.03841393e+00 3.15829225e+00 3.15829225e+00 + 3.65508331e+00 9.94643932e+00 9.94643932e+00 1.18673055e+01 + 4.62800989e+01 1.97824247e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65896026e-01 1.03841393e+00 3.15829225e+00 3.15829225e+00 + 3.65508331e+00 9.94643932e+00 9.94643932e+00 1.18673055e+01 + 4.62800989e+01 1.97824247e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65896026e-01 1.03841393e+00 3.15829225e+00 3.15829225e+00 + 3.65508331e+00 9.94643932e+00 9.94643932e+00 1.18673055e+01 + 4.62800989e+01 1.97824247e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740182 3.48194273 11.11610236 102.57236734] +alpha-B1u nocc = 1 HOMO = -1.33060656583562 LUMO = -0.0846975418184143 + mo_energy = [-1.33060657e+00 -8.46975418e-02 3.22328807e-01 9.57401820e-01 + 9.57401820e-01 2.11116099e+00 3.48194273e+00 3.48194273e+00 + 8.58642250e+00 1.11161024e+01 1.11161024e+01 3.23970936e+01 + 1.02572367e+02 1.02572367e+02 1.15786240e+02 3.94394280e+02] +alpha-B2u nocc = 1 HOMO = -1.33060656583561 LUMO = -0.0846975418184311 + mo_energy = [-1.33060657e+00 -8.46975418e-02 3.22328807e-01 9.57401820e-01 + 9.57401820e-01 2.11116099e+00 3.48194273e+00 3.48194273e+00 + 8.58642250e+00 1.11161024e+01 1.11161024e+01 3.23970936e+01 + 1.02572367e+02 1.02572367e+02 1.15786240e+02 3.94394280e+02] +alpha-B3u nocc = 1 HOMO = -1.33060656583561 LUMO = -0.0846975418183998 + mo_energy = [-1.33060657e+00 -8.46975418e-02 3.22328807e-01 9.57401820e-01 + 9.57401820e-01 2.11116099e+00 3.48194273e+00 3.48194273e+00 + 8.58642250e+00 1.11161024e+01 1.11161024e+01 3.23970936e+01 + 1.02572367e+02 1.02572367e+02 1.15786240e+02 3.94394280e+02] +beta-Ag nocc = 2 HOMO = -1.53092153121014 LUMO = -0.116666642081741 + mo_energy = [-2.12786562e+01 -1.53092153e+00 -1.16666642e-01 1.81333229e-01 + 1.81333229e-01 5.38464863e-01 1.14260355e+00 1.14260355e+00 + 3.18093888e+00 3.18093888e+00 3.18093888e+00 3.28643455e+00 + 3.85389107e+00 3.85389107e+00 1.00226527e+01 1.00226527e+01 + 1.00226527e+01 1.20390184e+01 1.20390184e+01 1.57982169e+01 + 4.63600674e+01 4.63600674e+01 6.23345704e+01 1.97843719e+02 + 1.97843719e+02 2.14921282e+02 8.93746595e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333229e-01 1.14260355e+00 3.18093888e+00 3.18093888e+00 + 3.85389107e+00 1.00226527e+01 1.00226527e+01 1.20390184e+01 + 4.63600674e+01 1.97843719e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333229e-01 1.14260355e+00 3.18093888e+00 3.18093888e+00 + 3.85389107e+00 1.00226527e+01 1.00226527e+01 1.20390184e+01 + 4.63600674e+01 1.97843719e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333229e-01 1.14260355e+00 3.18093888e+00 3.18093888e+00 + 3.85389107e+00 1.00226527e+01 1.00226527e+01 1.20390184e+01 + 4.63600674e+01 1.97843719e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955386 3.55581522 11.25178199 102.62140144] +beta-B1u nocc = 0 + mo_energy = [-3.82360679e-01 -5.88271465e-02 4.22645802e-01 9.69553859e-01 + 9.69553859e-01 2.28813061e+00 3.55581522e+00 3.55581522e+00 + 8.74129838e+00 1.12517820e+01 1.12517820e+01 3.24792346e+01 + 1.02621401e+02 1.02621401e+02 1.15815441e+02 3.94402445e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82360679e-01 -5.88271465e-02 4.22645802e-01 9.69553859e-01 + 9.69553859e-01 2.28813061e+00 3.55581522e+00 3.55581522e+00 + 8.74129838e+00 1.12517820e+01 1.12517820e+01 3.24792346e+01 + 1.02621401e+02 1.02621401e+02 1.15815441e+02 3.94402445e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82360679e-01 -5.88271465e-02 4.22645802e-01 9.69553859e-01 + 9.69553859e-01 2.28813061e+00 3.55581522e+00 3.55581522e+00 + 8.74129838e+00 1.12517820e+01 1.12517820e+01 3.24792346e+01 + 1.02621401e+02 1.02621401e+02 1.15815441e+02 3.94402445e+02] +multiplicity = 3.7555635 2S+1 = 4.0027808 +E1 = -98.46721459928236 Ecoul = 24.091410502460356 +cycle= 6 E= -74.375804096822 delta_E= -2.28e-07 |g|= 3.33e-05 |ddm|= 0.00106 + CPU time for cycle= 6 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=4.70487e-05 +diis-c [-4.92377494e-10 -1.79795996e-05 2.84802164e-04 -2.75645813e-03 + 2.11058014e-02 -1.32114138e-01 1.11349797e+00] +alpha HOMO (B2u) = -1.33060233109918 LUMO (Ag) = -0.134140338194717 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173366853845 LUMO = -0.134140338194717 + mo_energy = [-2.14113135e+01 -2.07173367e+00 -1.34140338e-01 1.65894774e-01 + 1.65894774e-01 4.73193538e-01 1.03841650e+00 1.03841650e+00 + 3.14736630e+00 3.15829272e+00 3.15829272e+00 3.15829272e+00 + 3.65508847e+00 3.65508847e+00 9.94644482e+00 9.94644482e+00 + 9.94644482e+00 1.18673129e+01 1.18673129e+01 1.56807737e+01 + 4.62801074e+01 4.62801074e+01 6.22859920e+01 1.97824261e+02 + 1.97824261e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894774e-01 1.03841650e+00 3.15829272e+00 3.15829272e+00 + 3.65508847e+00 9.94644482e+00 9.94644482e+00 1.18673129e+01 + 4.62801074e+01 1.97824261e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894774e-01 1.03841650e+00 3.15829272e+00 3.15829272e+00 + 3.65508847e+00 9.94644482e+00 9.94644482e+00 1.18673129e+01 + 4.62801074e+01 1.97824261e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894774e-01 1.03841650e+00 3.15829272e+00 3.15829272e+00 + 3.65508847e+00 9.94644482e+00 9.94644482e+00 1.18673129e+01 + 4.62801074e+01 1.97824261e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740112 3.48194628 11.11610887 102.57237553] +alpha-B1u nocc = 1 HOMO = -1.33060233109918 LUMO = -0.0846961832800622 + mo_energy = [-1.33060233e+00 -8.46961833e-02 3.22331698e-01 9.57401117e-01 + 9.57401117e-01 2.11116700e+00 3.48194628e+00 3.48194628e+00 + 8.58643086e+00 1.11161089e+01 1.11161089e+01 3.23971023e+01 + 1.02572376e+02 1.02572376e+02 1.15786252e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060233109918 LUMO = -0.0846961832800458 + mo_energy = [-1.33060233e+00 -8.46961833e-02 3.22331698e-01 9.57401117e-01 + 9.57401117e-01 2.11116700e+00 3.48194628e+00 3.48194628e+00 + 8.58643086e+00 1.11161089e+01 1.11161089e+01 3.23971023e+01 + 1.02572376e+02 1.02572376e+02 1.15786252e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060233109918 LUMO = -0.0846961832800432 + mo_energy = [-1.33060233e+00 -8.46961833e-02 3.22331698e-01 9.57401117e-01 + 9.57401117e-01 2.11116700e+00 3.48194628e+00 3.48194628e+00 + 8.58643086e+00 1.11161089e+01 1.11161089e+01 3.23971023e+01 + 1.02572376e+02 1.02572376e+02 1.15786252e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092151319942 LUMO = -0.116666610595318 + mo_energy = [-2.12786471e+01 -1.53092151e+00 -1.16666611e-01 1.81333887e-01 + 1.81333887e-01 5.38465290e-01 1.14260471e+00 1.14260471e+00 + 3.18093960e+00 3.18093960e+00 3.18093960e+00 3.28643832e+00 + 3.85389501e+00 3.85389501e+00 1.00226573e+01 1.00226573e+01 + 1.00226573e+01 1.20390257e+01 1.20390257e+01 1.57982243e+01 + 4.63600745e+01 4.63600745e+01 6.23345802e+01 1.97843733e+02 + 1.97843733e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333887e-01 1.14260471e+00 3.18093960e+00 3.18093960e+00 + 3.85389501e+00 1.00226573e+01 1.00226573e+01 1.20390257e+01 + 4.63600745e+01 1.97843733e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333887e-01 1.14260471e+00 3.18093960e+00 3.18093960e+00 + 3.85389501e+00 1.00226573e+01 1.00226573e+01 1.20390257e+01 + 4.63600745e+01 1.97843733e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333887e-01 1.14260471e+00 3.18093960e+00 3.18093960e+00 + 3.85389501e+00 1.00226573e+01 1.00226573e+01 1.20390257e+01 + 4.63600745e+01 1.97843733e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955454 3.55581667 11.25178925 102.62140845] +beta-B1u nocc = 0 + mo_energy = [-3.82356878e-01 -5.88268817e-02 4.22647319e-01 9.69554543e-01 + 9.69554543e-01 2.28813420e+00 3.55581667e+00 3.55581667e+00 + 8.74130421e+00 1.12517893e+01 1.12517893e+01 3.24792431e+01 + 1.02621408e+02 1.02621408e+02 1.15815453e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82356878e-01 -5.88268817e-02 4.22647319e-01 9.69554543e-01 + 9.69554543e-01 2.28813420e+00 3.55581667e+00 3.55581667e+00 + 8.74130421e+00 1.12517893e+01 1.12517893e+01 3.24792431e+01 + 1.02621408e+02 1.02621408e+02 1.15815453e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82356878e-01 -5.88268817e-02 4.22647319e-01 9.69554543e-01 + 9.69554543e-01 2.28813420e+00 3.55581667e+00 3.55581667e+00 + 8.74130421e+00 1.12517893e+01 1.12517893e+01 3.24792431e+01 + 1.02621408e+02 1.02621408e+02 1.15815453e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718213078549 Ecoul = 24.091378033390207 +cycle= 7 E= -74.3758040973953 delta_E= -5.73e-10 |g|= 2.39e-06 |ddm|= 6.26e-05 + CPU time for cycle= 7 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=3.37435e-06 +diis-c [-3.11281919e-12 2.32573798e-08 -2.14258445e-05 2.30449757e-04 + -1.82675332e-03 1.19564031e-02 -1.36062594e-01 1.12572390e+00] +alpha HOMO (B1u) = -1.33060178252527 LUMO (Ag) = -0.134140530809806 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173444676657 LUMO = -0.134140530809806 + mo_energy = [-2.14113144e+01 -2.07173445e+00 -1.34140531e-01 1.65894704e-01 + 1.65894704e-01 4.73193161e-01 1.03841646e+00 1.03841646e+00 + 3.14736571e+00 3.15829266e+00 3.15829266e+00 3.15829266e+00 + 3.65508834e+00 3.65508834e+00 9.94644468e+00 9.94644468e+00 + 9.94644468e+00 1.18673125e+01 1.18673125e+01 1.56807729e+01 + 4.62801068e+01 4.62801068e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894704e-01 1.03841646e+00 3.15829266e+00 3.15829266e+00 + 3.65508834e+00 9.94644468e+00 9.94644468e+00 1.18673125e+01 + 4.62801068e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894704e-01 1.03841646e+00 3.15829266e+00 3.15829266e+00 + 3.65508834e+00 9.94644468e+00 9.94644468e+00 1.18673125e+01 + 4.62801068e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894704e-01 1.03841646e+00 3.15829266e+00 3.15829266e+00 + 3.65508834e+00 9.94644468e+00 9.94644468e+00 1.18673125e+01 + 4.62801068e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740104 3.48194623 11.11610858 102.57237477] +alpha-B1u nocc = 1 HOMO = -1.33060178252527 LUMO = -0.0846962947859118 + mo_energy = [-1.33060178e+00 -8.46962948e-02 3.22331520e-01 9.57401043e-01 + 9.57401043e-01 2.11116698e+00 3.48194623e+00 3.48194623e+00 + 8.58643060e+00 1.11161086e+01 1.11161086e+01 3.23971016e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060178252527 LUMO = -0.0846962947858969 + mo_energy = [-1.33060178e+00 -8.46962948e-02 3.22331520e-01 9.57401043e-01 + 9.57401043e-01 2.11116698e+00 3.48194623e+00 3.48194623e+00 + 8.58643060e+00 1.11161086e+01 1.11161086e+01 3.23971016e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060178252527 LUMO = -0.0846962947859322 + mo_energy = [-1.33060178e+00 -8.46962948e-02 3.22331520e-01 9.57401043e-01 + 9.57401043e-01 2.11116698e+00 3.48194623e+00 3.48194623e+00 + 8.58643060e+00 1.11161086e+01 1.11161086e+01 3.23971016e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092228477905 LUMO = -0.116666659822715 + mo_energy = [-2.12786477e+01 -1.53092228e+00 -1.16666660e-01 1.81333915e-01 + 1.81333915e-01 5.38465190e-01 1.14260461e+00 1.14260461e+00 + 3.18093954e+00 3.18093954e+00 3.18093954e+00 3.28643813e+00 + 3.85389470e+00 3.85389470e+00 1.00226570e+01 1.00226570e+01 + 1.00226570e+01 1.20390252e+01 1.20390252e+01 1.57982238e+01 + 4.63600736e+01 4.63600736e+01 6.23345796e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333915e-01 1.14260461e+00 3.18093954e+00 3.18093954e+00 + 3.85389470e+00 1.00226570e+01 1.00226570e+01 1.20390252e+01 + 4.63600736e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333915e-01 1.14260461e+00 3.18093954e+00 3.18093954e+00 + 3.85389470e+00 1.00226570e+01 1.00226570e+01 1.20390252e+01 + 4.63600736e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333915e-01 1.14260461e+00 3.18093954e+00 3.18093954e+00 + 3.85389470e+00 1.00226570e+01 1.00226570e+01 1.20390252e+01 + 4.63600736e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955454 3.55581652 11.25178888 102.62140758] +beta-B1u nocc = 0 + mo_energy = [-3.82357121e-01 -5.88269428e-02 4.22647178e-01 9.69554544e-01 + 9.69554544e-01 2.28813391e+00 3.55581652e+00 3.55581652e+00 + 8.74130366e+00 1.12517889e+01 1.12517889e+01 3.24792424e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357121e-01 -5.88269428e-02 4.22647178e-01 9.69554544e-01 + 9.69554544e-01 2.28813391e+00 3.55581652e+00 3.55581652e+00 + 8.74130366e+00 1.12517889e+01 1.12517889e+01 3.24792424e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357121e-01 -5.88269428e-02 4.22647178e-01 9.69554544e-01 + 9.69554544e-01 2.28813391e+00 3.55581652e+00 3.55581652e+00 + 8.74130366e+00 1.12517889e+01 1.12517889e+01 3.24792424e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445728179 Ecoul = 24.09138035988418 +cycle= 8 E= -74.3758040973976 delta_E= -2.33e-12 |g|= 2.08e-07 |ddm|= 2.25e-06 + CPU time for cycle= 8 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=2.93711e-07 +diis-c [-7.43735612e-15 1.23348220e-07 2.00869847e-06 -2.34582450e-05 + 1.91059086e-04 -1.22183177e-03 1.64742499e-02 -1.85214032e-01 + 1.16979188e+00] +alpha HOMO (B3u) = -1.33060169726514 LUMO (Ag) = -0.134140522608333 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173444671717 LUMO = -0.134140522608333 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140523e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169726514 LUMO = -0.0846962882011009 + mo_energy = [-1.33060170e+00 -8.46962882e-02 3.22331549e-01 9.57401062e-01 + 9.57401062e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169726514 LUMO = -0.0846962882010949 + mo_energy = [-1.33060170e+00 -8.46962882e-02 3.22331549e-01 9.57401062e-01 + 9.57401062e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169726514 LUMO = -0.084696288201101 + mo_energy = [-1.33060170e+00 -8.46962882e-02 3.22331549e-01 9.57401062e-01 + 9.57401062e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224861677 LUMO = -0.116666656729674 + mo_energy = [-2.12786476e+01 -1.53092225e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465207e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389477e+00 3.85389477e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389477e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389477e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389477e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581658 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269384e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581658e+00 3.55581658e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269384e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581658e+00 3.55581658e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269384e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581658e+00 3.55581658e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445805159 Ecoul = 24.091380360654004 +cycle= 9 E= -74.3758040973976 delta_E= 1.42e-14 |g|= 8.43e-09 |ddm|= 1.27e-07 + CPU time for cycle= 9 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.19211e-08 +Linear dependence found in DIIS error vectors. +diis-c [-2.29905856e-15 5.84799783e-01 9.11398583e-07 -1.12416629e-05 + 9.53167988e-05 -6.13413163e-04 7.56660781e-03 -7.89074110e-02 + 4.87069447e-01] +alpha HOMO (B3u) = -1.33060169491456 LUMO (Ag) = -0.134140521735742 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173444429285 LUMO = -0.134140521735742 + mo_energy = [-2.14113143e+01 -2.07173444e+00 -1.34140522e-01 1.65894721e-01 + 1.65894721e-01 4.73193173e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829270e+00 3.15829270e+00 3.15829270e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894721e-01 1.03841649e+00 3.15829270e+00 3.15829270e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894721e-01 1.03841649e+00 3.15829270e+00 3.15829270e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894721e-01 1.03841649e+00 3.15829270e+00 3.15829270e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610868 102.57237486] +alpha-B1u nocc = 1 HOMO = -1.33060169491456 LUMO = -0.084696287482195 + mo_energy = [-1.33060169e+00 -8.46962875e-02 3.22331551e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169491456 LUMO = -0.0846962874821998 + mo_energy = [-1.33060169e+00 -8.46962875e-02 3.22331551e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169491456 LUMO = -0.0846962874821563 + mo_energy = [-1.33060169e+00 -8.46962875e-02 3.22331551e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224195648 LUMO = -0.11666665635392 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666656e-01 1.81333926e-01 + 1.81333926e-01 5.38465209e-01 1.14260466e+00 1.14260466e+00 + 3.18093959e+00 3.18093959e+00 3.18093959e+00 3.28643819e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260466e+00 3.18093959e+00 3.18093959e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260466e+00 3.18093959e+00 3.18093959e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260466e+00 3.18093959e+00 3.18093959e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140765] +beta-B1u nocc = 0 + mo_energy = [-3.82357053e-01 -5.88269377e-02 4.22647202e-01 9.69554562e-01 + 9.69554562e-01 2.28813397e+00 3.55581659e+00 3.55581659e+00 + 8.74130374e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357053e-01 -5.88269377e-02 4.22647202e-01 9.69554562e-01 + 9.69554562e-01 2.28813397e+00 3.55581659e+00 3.55581659e+00 + 8.74130374e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357053e-01 -5.88269377e-02 4.22647202e-01 9.69554562e-01 + 9.69554562e-01 2.28813397e+00 3.55581659e+00 3.55581659e+00 + 8.74130374e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718444842361 Ecoul = 24.09138035102598 +cycle= 10 E= -74.3758040973976 delta_E= -4.26e-14 |g|= 5.62e-09 |ddm|= 6.2e-09 + CPU time for cycle= 10 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=7.94996e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.66464347e-15 3.64475058e-01 3.64575355e-01 -2.04175494e-06 + 2.83545255e-05 -2.10888707e-04 3.45401936e-03 -4.38658460e-02 + 3.11545990e-01] +alpha HOMO (B3u) = -1.33060169635276 LUMO (Ag) = -0.134140521949103 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173444614754 LUMO = -0.134140521949103 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894721e-01 + 1.65894721e-01 4.73193173e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829270e+00 3.15829270e+00 3.15829270e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894721e-01 1.03841649e+00 3.15829270e+00 3.15829270e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894721e-01 1.03841649e+00 3.15829270e+00 3.15829270e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894721e-01 1.03841649e+00 3.15829270e+00 3.15829270e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610868 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169635277 LUMO = -0.0846962875987694 + mo_energy = [-1.33060170e+00 -8.46962876e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169635277 LUMO = -0.0846962875987697 + mo_energy = [-1.33060170e+00 -8.46962876e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169635276 LUMO = -0.0846962875987555 + mo_energy = [-1.33060170e+00 -8.46962876e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224293981 LUMO = -0.11666665641906 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666656e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643819e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140765] +beta-B1u nocc = 0 + mo_energy = [-3.82357055e-01 -5.88269379e-02 4.22647201e-01 9.69554562e-01 + 9.69554562e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130374e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357055e-01 -5.88269379e-02 4.22647201e-01 9.69554562e-01 + 9.69554562e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130374e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357055e-01 -5.88269379e-02 4.22647201e-01 9.69554562e-01 + 9.69554562e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130374e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445078659 Ecoul = 24.091380353388928 +cycle= 11 E= -74.3758040973977 delta_E= -2.84e-14 |g|= 4.11e-09 |ddm|= 1.65e-09 + CPU time for cycle= 11 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=5.81507e-09 +Linear dependence found in DIIS error vectors. +diis-c [-7.56323740e-17 3.30559853e-01 3.41273548e-01 3.40036379e-01 + -1.49475881e-07 -2.44934470e-06 2.32819906e-05 1.82629187e-04 + -1.20730925e-02] +alpha HOMO (B3u) = -1.33060169923131 LUMO (Ag) = -0.134140522277264 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445033227 LUMO = -0.134140522277264 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193172e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169923131 LUMO = -0.0846962877028819 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169923131 LUMO = -0.0846962877028705 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169923131 LUMO = -0.084696287702899 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224487634 LUMO = -0.116666656556189 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445332992 Ecoul = 24.091380355932294 +cycle= 12 E= -74.3758040973976 delta_E= 2.84e-14 |g|= 7.56e-10 |ddm|= 2.29e-09 + CPU time for cycle= 12 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.0693e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 8.66283175e-17 2.47726255e-01 2.53569632e-01 2.52753326e-01 + 2.54183409e-01 -3.00380880e-06 3.62009263e-05 -3.32157767e-05 + -8.23260367e-03] +alpha HOMO (B1u) = -1.33060169923412 LUMO (Ag) = -0.134140522287419 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445038668 LUMO = -0.134140522287419 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193172e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169923412 LUMO = -0.0846962877041963 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169923413 LUMO = -0.0846962877042144 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169923412 LUMO = -0.0846962877042057 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224487369 LUMO = -0.116666656558541 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445321197 Ecoul = 24.09138035581435 +cycle= 13 E= -74.3758040973976 delta_E= 1.42e-14 |g|= 6.1e-10 |ddm|= 2.23e-10 + CPU time for cycle= 13 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=8.62504e-10 +Linear dependence found in DIIS error vectors. +diis-c [-9.28806733e-16 1.96775288e-01 2.01775558e-01 2.01212538e-01 + 2.02554367e-01 2.02637804e-01 4.37790991e-06 -2.61029545e-05 + -4.93382898e-03] +alpha HOMO (B2u) = -1.3306016991715 LUMO (Ag) = -0.134140522286442 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0717344503405 LUMO = -0.134140522286442 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193172e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169917151 LUMO = -0.0846962877017516 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.3306016991715 LUMO = -0.084696287701743 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.3306016991715 LUMO = -0.0846962877017311 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.530922245132 LUMO = -0.116666656577261 + mo_energy = [-2.12786476e+01 -1.53092225e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465207e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269382e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269382e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269382e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445300739 Ecoul = 24.09138035560975 +cycle= 14 E= -74.3758040973976 delta_E= -1.42e-14 |g|= 7.99e-10 |ddm|= 4.76e-10 + CPU time for cycle= 14 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.13047e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.63086938e-16 1.64505214e-01 1.67643878e-01 1.67386556e-01 + 1.68723913e-01 1.68773559e-01 1.68855854e-01 1.46914932e-04 + -6.03589060e-03] +alpha HOMO (B1u) = -1.33060169922617 LUMO (Ag) = -0.134140522293165 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445042642 LUMO = -0.134140522293165 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193172e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169922617 LUMO = -0.0846962877033343 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169922618 LUMO = -0.084696287703363 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169922618 LUMO = -0.0846962877033518 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224514178 LUMO = -0.116666656577968 + mo_energy = [-2.12786476e+01 -1.53092225e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465207e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389477e+00 3.85389477e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389477e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389477e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389477e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269382e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269382e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269382e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445302947 Ecoul = 24.091380355631955 +cycle= 15 E= -74.3758040973975 delta_E= 1.14e-13 |g|= 7.16e-10 |ddm|= 1.03e-10 + CPU time for cycle= 15 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.0125e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 1.83609341e-16 1.41667058e-01 1.42715845e-01 1.42684345e-01 + 1.43865045e-01 1.43887830e-01 1.43926963e-01 1.43947606e-01 + -2.69469271e-03] +alpha HOMO (B1u) = -1.33060169921765 LUMO (Ag) = -0.134140522296168 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445041639 LUMO = -0.134140522296168 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193172e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169921765 LUMO = -0.0846962877044243 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169921765 LUMO = -0.0846962877044437 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169921766 LUMO = -0.0846962877044313 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224507362 LUMO = -0.116666656574563 + mo_energy = [-2.12786476e+01 -1.53092225e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465207e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269382e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269382e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269382e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445299047 Ecoul = 24.09138035559286 +cycle= 16 E= -74.3758040973976 delta_E= -8.53e-14 |g|= 6.39e-10 |ddm|= 2.01e-10 + CPU time for cycle= 16 0.34 sec, wall time 0.08 sec +diis-norm(errvec)=9.03066e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33060169925067 LUMO (Ag) = -0.134140522298894 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445041641 LUMO = -0.134140522298894 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193172e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169925067 LUMO = -0.084696287706608 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169925068 LUMO = -0.0846962877066153 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169925068 LUMO = -0.0846962877066071 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224503327 LUMO = -0.116666656572435 + mo_energy = [-2.12786476e+01 -1.53092225e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465207e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445297577 Ecoul = 24.091380355578238 +cycle= 17 E= -74.3758040973975 delta_E= 7.11e-14 |g|= 5.89e-10 |ddm|= 1.25e-10 + CPU time for cycle= 17 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=8.33197e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.3306016993306 LUMO (Ag) = -0.134140522307858 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445056949 LUMO = -0.134140522307858 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169933062 LUMO = -0.0846962877085686 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169933061 LUMO = -0.0846962877085717 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.3306016993306 LUMO = -0.0846962877085461 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224498329 LUMO = -0.116666656569294 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465207e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389477e+00 3.85389477e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389477e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389477e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389477e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445307499 Ecoul = 24.091380355677423 +cycle= 18 E= -74.3758040973976 delta_E= -4.26e-14 |g|= 3.81e-10 |ddm|= 2.92e-10 + CPU time for cycle= 18 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=5.39317e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169929945 LUMO (Ag) = -0.134140522308729 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445057832 LUMO = -0.134140522308729 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169929946 LUMO = -0.0846962877078316 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169929945 LUMO = -0.0846962877078042 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169929945 LUMO = -0.0846962877078183 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224487905 LUMO = -0.116666656563784 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445304354 Ecoul = 24.091380355645963 +cycle= 19 E= -74.3758040973976 delta_E= 0 |g|= 2.56e-10 |ddm|= 1.86e-10 + CPU time for cycle= 19 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=3.61366e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169928396 LUMO (Ag) = -0.134140522310573 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445059865 LUMO = -0.134140522310573 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169928397 LUMO = -0.0846962877073973 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169928396 LUMO = -0.0846962877073759 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169928396 LUMO = -0.0846962877073709 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224482372 LUMO = -0.116666656560974 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844530231 Ecoul = 24.091380355625525 +cycle= 20 E= -74.3758040973976 delta_E= 0 |g|= 1.75e-10 |ddm|= 1.22e-10 + CPU time for cycle= 20 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=2.47368e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169928843 LUMO (Ag) = -0.134140522311456 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445060905 LUMO = -0.134140522311456 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169928843 LUMO = -0.0846962877075587 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169928843 LUMO = -0.0846962877075671 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169928844 LUMO = -0.0846962877075504 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224482232 LUMO = -0.11666665656097 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445302417 Ecoul = 24.09138035562662 +cycle= 21 E= -74.3758040973975 delta_E= 2.84e-14 |g|= 1.64e-10 |ddm|= 2.32e-11 + CPU time for cycle= 21 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=2.32185e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169929156 LUMO (Ag) = -0.134140522312057 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445061676 LUMO = -0.134140522312057 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169929157 LUMO = -0.0846962877076652 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169929156 LUMO = -0.0846962877076551 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169929157 LUMO = -0.0846962877076816 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224481976 LUMO = -0.116666656560891 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445302571 Ecoul = 24.09138035562808 +cycle= 22 E= -74.3758040973976 delta_E= -8.53e-14 |g|= 1.55e-10 |ddm|= 1.9e-11 + CPU time for cycle= 22 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=2.19753e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33060169929655 LUMO (Ag) = -0.134140522312521 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445062604 LUMO = -0.134140522312521 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169929655 LUMO = -0.0846962877078331 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169929656 LUMO = -0.084696287707827 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169929656 LUMO = -0.0846962877078301 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224480407 LUMO = -0.116666656559895 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445303665 Ecoul = 24.091380355639163 +cycle= 23 E= -74.3758040973975 delta_E= 1.42e-13 |g|= 1.29e-10 |ddm|= 3.62e-11 + CPU time for cycle= 23 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.82857e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169930138 LUMO (Ag) = -0.134140522312925 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445063454 LUMO = -0.134140522312925 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169930139 LUMO = -0.0846962877080354 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169930138 LUMO = -0.0846962877080172 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169930138 LUMO = -0.0846962877080247 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224478926 LUMO = -0.116666656558944 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445304825 Ecoul = 24.091380355650575 +cycle= 24 E= -74.3758040973977 delta_E= -1.85e-13 |g|= 1.05e-10 |ddm|= 3.36e-11 + CPU time for cycle= 24 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=1.48351e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169930499 LUMO (Ag) = -0.134140522313194 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445064185 LUMO = -0.134140522313194 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.330601699305 LUMO = -0.0846962877081166 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169930499 LUMO = -0.0846962877081377 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169930499 LUMO = -0.0846962877081176 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224477528 LUMO = -0.116666656558055 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844530582 Ecoul = 24.091380355660604 +cycle= 25 E= -74.3758040973976 delta_E= 8.53e-14 |g|= 8.29e-11 |ddm|= 2.98e-11 + CPU time for cycle= 25 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=1.1724e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169930732 LUMO (Ag) = -0.134140522313412 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445064886 LUMO = -0.134140522313412 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169930733 LUMO = -0.0846962877081543 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169930732 LUMO = -0.0846962877081416 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169930732 LUMO = -0.0846962877081712 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224476252 LUMO = -0.116666656557247 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445306752 Ecoul = 24.09138035566984 +cycle= 26 E= -74.3758040973977 delta_E= -8.53e-14 |g|= 6.31e-11 |ddm|= 2.67e-11 + CPU time for cycle= 26 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=8.91714e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169930946 LUMO (Ag) = -0.134140522313594 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445065391 LUMO = -0.134140522313594 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169930946 LUMO = -0.0846962877082095 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169930946 LUMO = -0.0846962877082053 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169930946 LUMO = -0.0846962877081905 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224475491 LUMO = -0.116666656556742 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445307434 Ecoul = 24.091380355676705 +cycle= 27 E= -74.3758040973976 delta_E= 4.26e-14 |g|= 5.04e-11 |ddm|= 1.77e-11 + CPU time for cycle= 27 0.33 sec, wall time 0.09 sec +diis-norm(errvec)=7.12244e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33060169931054 LUMO (Ag) = -0.134140522313696 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445065679 LUMO = -0.134140522313696 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931054 LUMO = -0.0846962877082323 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931055 LUMO = -0.08469628770827 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931055 LUMO = -0.0846962877082493 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224474948 LUMO = -0.116666656556383 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445307856 Ecoul = 24.091380355680982 +cycle= 28 E= -74.3758040973976 delta_E= 5.68e-14 |g|= 4.2e-11 |ddm|= 1.15e-11 + CPU time for cycle= 28 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=5.9392e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931106 LUMO (Ag) = -0.134140522313702 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445065821 LUMO = -0.134140522313702 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931106 LUMO = -0.084696287708244 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931106 LUMO = -0.0846962877082461 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931106 LUMO = -0.0846962877082638 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224474526 LUMO = -0.116666656556119 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445308153 Ecoul = 24.091380355683878 +cycle= 29 E= -74.3758040973976 delta_E= -7.11e-14 |g|= 3.61e-11 |ddm|= 7.84e-12 + CPU time for cycle= 29 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=5.11318e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33060169931155 LUMO (Ag) = -0.134140522313688 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445065936 LUMO = -0.134140522313688 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931155 LUMO = -0.0846962877082865 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931155 LUMO = -0.0846962877082736 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931155 LUMO = -0.0846962877082698 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224474109 LUMO = -0.11666665655584 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445308409 Ecoul = 24.091380355686525 +cycle= 30 E= -74.3758040973976 delta_E= 8.53e-14 |g|= 3.03e-11 |ddm|= 7.96e-12 + CPU time for cycle= 30 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=4.28942e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931202 LUMO (Ag) = -0.134140522313667 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0717344506604 LUMO = -0.134140522313667 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931203 LUMO = -0.0846962877082898 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931202 LUMO = -0.0846962877082701 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931203 LUMO = -0.0846962877082757 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224473698 LUMO = -0.11666665655557 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445308716 Ecoul = 24.091380355689488 +cycle= 31 E= -74.3758040973977 delta_E= -9.95e-14 |g|= 2.47e-11 |ddm|= 7.74e-12 + CPU time for cycle= 31 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=3.49165e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931239 LUMO (Ag) = -0.134140522313644 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066129 LUMO = -0.134140522313644 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.3306016993124 LUMO = -0.0846962877083044 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931239 LUMO = -0.0846962877082826 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.3306016993124 LUMO = -0.0846962877082818 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224473349 LUMO = -0.116666656555352 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844530896 Ecoul = 24.091380355691957 +cycle= 32 E= -74.3758040973976 delta_E= 1.42e-14 |g|= 1.99e-11 |ddm|= 6.78e-12 + CPU time for cycle= 32 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=2.81914e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931268 LUMO (Ag) = -0.134140522313638 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066202 LUMO = -0.134140522313638 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931268 LUMO = -0.0846962877082754 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931268 LUMO = -0.0846962877082739 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931268 LUMO = -0.0846962877082857 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.5309222447306 LUMO = -0.116666656555154 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844530915 Ecoul = 24.091380355693907 +cycle= 33 E= -74.3758040973976 delta_E= 4.26e-14 |g|= 1.6e-11 |ddm|= 4.96e-12 + CPU time for cycle= 33 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=2.27347e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931288 LUMO (Ag) = -0.134140522313618 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066255 LUMO = -0.134140522313618 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931289 LUMO = -0.0846962877083032 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931289 LUMO = -0.0846962877082761 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931288 LUMO = -0.084696287708287 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224472838 LUMO = -0.116666656555007 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309311 Ecoul = 24.091380355695527 +cycle= 34 E= -74.3758040973976 delta_E= 2.84e-14 |g|= 1.3e-11 |ddm|= 4.72e-12 + CPU time for cycle= 34 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=1.8423e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931305 LUMO (Ag) = -0.134140522313604 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066292 LUMO = -0.134140522313604 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931305 LUMO = -0.0846962877083023 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931305 LUMO = -0.0846962877083093 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931305 LUMO = -0.0846962877082975 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.5309222447267 LUMO = -0.116666656554901 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309432 Ecoul = 24.091380355696764 +cycle= 35 E= -74.3758040973975 delta_E= 2.84e-14 |g|= 1.08e-11 |ddm|= 3.37e-12 + CPU time for cycle= 35 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.52161e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931318 LUMO (Ag) = -0.134140522313586 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066322 LUMO = -0.134140522313586 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931319 LUMO = -0.0846962877083001 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931318 LUMO = -0.0846962877082967 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931319 LUMO = -0.0846962877083079 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224472535 LUMO = -0.116666656554802 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309531 Ecoul = 24.09138035569778 +cycle= 36 E= -74.3758040973975 delta_E= 1.42e-14 |g|= 8.91e-12 |ddm|= 2.73e-12 + CPU time for cycle= 36 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.2619e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3306016993133 LUMO (Ag) = -0.13414052231358 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066347 LUMO = -0.13414052231358 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931331 LUMO = -0.0846962877083083 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.3306016993133 LUMO = -0.0846962877083068 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931331 LUMO = -0.0846962877082911 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224472422 LUMO = -0.116666656554733 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844530962 Ecoul = 24.091380355698618 +cycle= 37 E= -74.3758040973976 delta_E= -4.26e-14 |g|= 7.44e-12 |ddm|= 2.24e-12 + CPU time for cycle= 37 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.05184e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3306016993134 LUMO (Ag) = -0.134140522313562 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066359 LUMO = -0.134140522313562 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931341 LUMO = -0.0846962877082986 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.3306016993134 LUMO = -0.0846962877082978 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.3306016993134 LUMO = -0.0846962877082848 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224472324 LUMO = -0.116666656554663 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309696 Ecoul = 24.09138035569935 +cycle= 38 E= -74.3758040973976 delta_E= -2.84e-14 |g|= 6.12e-12 |ddm|= 2.39e-12 + CPU time for cycle= 38 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=8.66402e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931348 LUMO (Ag) = -0.134140522313552 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066374 LUMO = -0.134140522313552 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931349 LUMO = -0.084696287708288 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931348 LUMO = -0.0846962877083094 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931348 LUMO = -0.0846962877083446 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224472242 LUMO = -0.116666656554609 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309747 Ecoul = 24.09138035569992 +cycle= 39 E= -74.3758040973975 delta_E= 5.68e-14 |g|= 4.89e-12 |ddm|= 1.32e-12 + CPU time for cycle= 39 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=6.92866e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931355 LUMO (Ag) = -0.134140522313533 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066386 LUMO = -0.134140522313533 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931356 LUMO = -0.0846962877083109 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931355 LUMO = -0.0846962877082906 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931355 LUMO = -0.0846962877083031 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.5309222447217 LUMO = -0.116666656554569 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309821 Ecoul = 24.091380355700547 +cycle= 40 E= -74.3758040973977 delta_E= -1.14e-13 |g|= 4.06e-12 |ddm|= 1.96e-12 + CPU time for cycle= 40 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=5.76183e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931359 LUMO (Ag) = -0.134140522313535 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066395 LUMO = -0.134140522313535 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931362 LUMO = -0.0846962877082968 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.3306016993136 LUMO = -0.084696287708313 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931359 LUMO = -0.0846962877083078 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.5309222447212 LUMO = -0.116666656554524 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309858 Ecoul = 24.091380355700927 +cycle= 41 E= -74.3758040973977 delta_E= 0 |g|= 3.47e-12 |ddm|= 6.84e-13 + CPU time for cycle= 41 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=4.77441e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931364 LUMO (Ag) = -0.13414052231352 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066404 LUMO = -0.13414052231352 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931364 LUMO = -0.0846962877083054 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931364 LUMO = -0.0846962877083247 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931364 LUMO = -0.0846962877082939 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224472073 LUMO = -0.116666656554491 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844530988 Ecoul = 24.091380355701197 +cycle= 42 E= -74.3758040973976 delta_E= 5.68e-14 |g|= 2.71e-12 |ddm|= 1.39e-12 + CPU time for cycle= 42 0.33 sec, wall time 0.09 sec +diis-norm(errvec)=3.88097e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931367 LUMO (Ag) = -0.134140522313512 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066408 LUMO = -0.134140522313512 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931368 LUMO = -0.0846962877082941 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931367 LUMO = -0.0846962877083099 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931368 LUMO = -0.0846962877083168 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224472039 LUMO = -0.116666656554478 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309904 Ecoul = 24.09138035570144 +cycle= 43 E= -74.3758040973976 delta_E= 0 |g|= 2.22e-12 |ddm|= 8.42e-13 + CPU time for cycle= 43 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=3.28727e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.3306016993137 LUMO (Ag) = -0.134140522313516 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066412 LUMO = -0.134140522313516 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931371 LUMO = -0.0846962877083222 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.3306016993137 LUMO = -0.0846962877083233 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.3306016993137 LUMO = -0.0846962877082973 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224472009 LUMO = -0.116666656554455 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309929 Ecoul = 24.09138035570168 +cycle= 44 E= -74.3758040973976 delta_E= 0 |g|= 2.08e-12 |ddm|= 5.29e-13 + CPU time for cycle= 44 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=2.84213e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931372 LUMO (Ag) = -0.134140522313507 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066413 LUMO = -0.134140522313507 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931373 LUMO = -0.0846962877083231 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931373 LUMO = -0.0846962877083242 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931372 LUMO = -0.0846962877083093 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471987 LUMO = -0.116666656554442 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309939 Ecoul = 24.091380355701844 +cycle= 45 E= -74.3758040973975 delta_E= 5.68e-14 |g|= 1.64e-12 |ddm|= 4.82e-13 + CPU time for cycle= 45 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=2.2345e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931374 LUMO (Ag) = -0.134140522313503 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066418 LUMO = -0.134140522313503 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931375 LUMO = -0.0846962877082972 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931374 LUMO = -0.0846962877083016 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931375 LUMO = -0.0846962877083036 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471965 LUMO = -0.116666656554415 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309972 Ecoul = 24.09138035570206 +cycle= 46 E= -74.3758040973977 delta_E= -1.14e-13 |g|= 1.57e-12 |ddm|= 1.79e-12 + CPU time for cycle= 46 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=2.10314e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931375 LUMO (Ag) = -0.134140522313498 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066418 LUMO = -0.134140522313498 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931376 LUMO = -0.0846962877083247 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931375 LUMO = -0.0846962877083235 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931376 LUMO = -0.0846962877083253 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.5309222447195 LUMO = -0.116666656554412 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309982 Ecoul = 24.091380355702157 +cycle= 47 E= -74.3758040973977 delta_E= 0 |g|= 1.05e-12 |ddm|= 4.88e-13 + CPU time for cycle= 47 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.49465e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931377 LUMO (Ag) = -0.134140522313501 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066424 LUMO = -0.134140522313501 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931378 LUMO = -0.0846962877082987 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931377 LUMO = -0.084696287708307 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931378 LUMO = -0.0846962877082951 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471934 LUMO = -0.116666656554401 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445309986 Ecoul = 24.091380355702267 +cycle= 48 E= -74.3758040973976 delta_E= 7.11e-14 |g|= 1.05e-12 |ddm|= 7.73e-13 + CPU time for cycle= 48 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=1.52874e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33060169931378 LUMO (Ag) = -0.134140522313494 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066423 LUMO = -0.134140522313494 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931378 LUMO = -0.0846962877083123 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931379 LUMO = -0.0846962877083259 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931379 LUMO = -0.0846962877082973 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471922 LUMO = -0.116666656554398 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310003 Ecoul = 24.091380355702384 +cycle= 49 E= -74.3758040973976 delta_E= -5.68e-14 |g|= 8.2e-13 |ddm|= 8.97e-13 + CPU time for cycle= 49 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.45249e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33060169931379 LUMO (Ag) = -0.134140522313485 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066425 LUMO = -0.134140522313485 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931379 LUMO = -0.0846962877083131 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931379 LUMO = -0.0846962877083302 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931379 LUMO = -0.0846962877083035 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471913 LUMO = -0.116666656554393 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844531 Ecoul = 24.09138035570238 +cycle= 50 E= -74.3758040973976 delta_E= 2.84e-14 |g|= 7.08e-13 |ddm|= 3.58e-13 + CPU time for cycle= 50 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.33394e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931379 LUMO (Ag) = -0.134140522313489 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066427 LUMO = -0.134140522313489 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.3306016993138 LUMO = -0.0846962877083231 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931379 LUMO = -0.0846962877082969 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.3306016993138 LUMO = -0.0846962877083172 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471909 LUMO = -0.116666656554393 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844531001 Ecoul = 24.091380355702526 +cycle= 51 E= -74.3758040973976 delta_E= 4.26e-14 |g|= 6.23e-13 |ddm|= 7.59e-13 + CPU time for cycle= 51 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=8.43499e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3306016993138 LUMO (Ag) = -0.134140522313492 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066422 LUMO = -0.134140522313492 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931381 LUMO = -0.0846962877082961 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.3306016993138 LUMO = -0.0846962877083173 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931381 LUMO = -0.0846962877082975 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.530922244719 LUMO = -0.116666656554375 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310012 Ecoul = 24.091380355702512 +cycle= 52 E= -74.3758040973976 delta_E= -2.84e-14 |g|= 6e-13 |ddm|= 5.58e-13 + CPU time for cycle= 52 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.17034e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931381 LUMO (Ag) = -0.134140522313493 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066427 LUMO = -0.134140522313493 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931381 LUMO = -0.0846962877083211 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931381 LUMO = -0.0846962877083321 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931381 LUMO = -0.0846962877082876 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471895 LUMO = -0.116666656554374 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310017 Ecoul = 24.091380355702555 +cycle= 53 E= -74.3758040973976 delta_E= -1.42e-14 |g|= 9.48e-13 |ddm|= 8.72e-13 + CPU time for cycle= 53 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.8453e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931381 LUMO (Ag) = -0.134140522313484 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066424 LUMO = -0.134140522313484 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083084 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931381 LUMO = -0.0846962877083001 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931381 LUMO = -0.0846962877083228 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471892 LUMO = -0.116666656554378 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844531002 Ecoul = 24.09138035570257 +cycle= 54 E= -74.3758040973976 delta_E= -1.42e-14 |g|= 7.33e-13 |ddm|= 1.1e-12 + CPU time for cycle= 54 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=8.52665e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931381 LUMO (Ag) = -0.134140522313488 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066427 LUMO = -0.134140522313488 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083389 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083153 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931381 LUMO = -0.0846962877082878 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471889 LUMO = -0.116666656554371 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310029 Ecoul = 24.09138035570267 +cycle= 55 E= -74.3758040973976 delta_E= 1.42e-14 |g|= 1.62e-12 |ddm|= 1.64e-12 + CPU time for cycle= 55 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=2.08145e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931381 LUMO (Ag) = -0.134140522313485 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066429 LUMO = -0.134140522313485 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877082909 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931381 LUMO = -0.0846962877083575 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083137 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471887 LUMO = -0.116666656554373 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310024 Ecoul = 24.09138035570263 +cycle= 56 E= -74.3758040973976 delta_E= 0 |g|= 9.83e-13 |ddm|= 9.08e-13 + CPU time for cycle= 56 0.33 sec, wall time 0.09 sec +diis-norm(errvec)=1.56412e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931381 LUMO (Ag) = -0.134140522313489 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0717344506643 LUMO = -0.134140522313489 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083037 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083401 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931381 LUMO = -0.084696287708297 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.5309222447188 LUMO = -0.116666656554362 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844531002 Ecoul = 24.091380355702643 +cycle= 57 E= -74.3758040973976 delta_E= 5.68e-14 |g|= 4.65e-13 |ddm|= 1.74e-13 + CPU time for cycle= 57 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=8.47298e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931382 LUMO (Ag) = -0.134140522313494 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066428 LUMO = -0.134140522313494 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083143 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.084696287708324 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877082987 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471881 LUMO = -0.116666656554368 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844531003 Ecoul = 24.091380355702693 +cycle= 58 E= -74.3758040973976 delta_E= -4.26e-14 |g|= 7.6e-13 |ddm|= 1.07e-12 + CPU time for cycle= 58 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.24797e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931382 LUMO (Ag) = -0.134140522313483 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066427 LUMO = -0.134140522313483 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083137 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082917 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877082926 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471879 LUMO = -0.116666656554365 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310024 Ecoul = 24.091380355702707 +cycle= 59 E= -74.3758040973975 delta_E= 7.11e-14 |g|= 1.43e-12 |ddm|= 4.9e-13 + CPU time for cycle= 59 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.62334e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931382 LUMO (Ag) = -0.134140522313492 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066429 LUMO = -0.134140522313492 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083144 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083244 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083182 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471879 LUMO = -0.116666656554361 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310029 Ecoul = 24.091380355702675 +cycle= 60 E= -74.3758040973976 delta_E= -7.11e-14 |g|= 9.94e-13 |ddm|= 1.43e-12 + CPU time for cycle= 60 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.40735e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931383 LUMO (Ag) = -0.134140522313479 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066427 LUMO = -0.134140522313479 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083193 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083141 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083061 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471876 LUMO = -0.116666656554363 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310034 Ecoul = 24.091380355702725 +cycle= 61 E= -74.3758040973976 delta_E= -1.42e-14 |g|= 8.54e-13 |ddm|= 9.43e-13 + CPU time for cycle= 61 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.433e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931383 LUMO (Ag) = -0.13414052231349 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066432 LUMO = -0.13414052231349 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.0846962877083153 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083071 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083094 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471874 LUMO = -0.116666656554361 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310033 Ecoul = 24.091380355702753 +cycle= 62 E= -74.3758040973976 delta_E= 4.26e-14 |g|= 8.29e-13 |ddm|= 6.88e-13 + CPU time for cycle= 62 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=8.00417e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931382 LUMO (Ag) = -0.134140522313487 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066433 LUMO = -0.134140522313487 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.084696287708298 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083206 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.084696287708316 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.5309222447188 LUMO = -0.11666665655437 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844531003 Ecoul = 24.091380355702732 +cycle= 63 E= -74.3758040973976 delta_E= 0 |g|= 6.06e-13 |ddm|= 3.65e-13 + CPU time for cycle= 63 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=2.03915e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931382 LUMO (Ag) = -0.134140522313482 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066429 LUMO = -0.134140522313482 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083114 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083302 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.084696287708341 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471873 LUMO = -0.116666656554361 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310032 Ecoul = 24.091380355702732 +cycle= 64 E= -74.3758040973976 delta_E= 0 |g|= 8.13e-13 |ddm|= 8.88e-13 + CPU time for cycle= 64 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.31369e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931382 LUMO (Ag) = -0.134140522313482 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066431 LUMO = -0.134140522313482 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083039 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.084696287708305 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083193 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471873 LUMO = -0.116666656554361 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310026 Ecoul = 24.091380355702697 +cycle= 65 E= -74.3758040973976 delta_E= 1.42e-14 |g|= 5.53e-13 |ddm|= 2.72e-13 + CPU time for cycle= 65 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.34954e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931382 LUMO (Ag) = -0.134140522313491 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066427 LUMO = -0.134140522313491 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.0846962877083097 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083069 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083146 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471875 LUMO = -0.116666656554361 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.4671844531004 Ecoul = 24.09138035570277 +cycle= 66 E= -74.3758040973976 delta_E= -7.11e-14 |g|= 7.92e-13 |ddm|= 8.22e-13 + CPU time for cycle= 66 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.76376e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931383 LUMO (Ag) = -0.134140522313482 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066431 LUMO = -0.134140522313482 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.0846962877082829 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083234 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083024 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471873 LUMO = -0.11666665655437 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310026 Ecoul = 24.091380355702746 +cycle= 67 E= -74.3758040973975 delta_E= 1.14e-13 |g|= 4.39e-13 |ddm|= 9.96e-13 + CPU time for cycle= 67 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.31012e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931383 LUMO (Ag) = -0.13414052231349 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066429 LUMO = -0.13414052231349 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083259 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083263 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082922 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.5309222447187 LUMO = -0.116666656554361 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310034 Ecoul = 24.09138035570277 +cycle= 68 E= -74.3758040973976 delta_E= -5.68e-14 |g|= 5.63e-13 |ddm|= 4.5e-13 + CPU time for cycle= 68 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=8.2622e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931382 LUMO (Ag) = -0.134140522313491 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0717344506643 LUMO = -0.134140522313491 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082917 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931382 LUMO = -0.0846962877083205 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083154 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471875 LUMO = -0.116666656554364 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310034 Ecoul = 24.09138035570274 +cycle= 69 E= -74.3758040973976 delta_E= -2.84e-14 |g|= 1.47e-12 |ddm|= 6.31e-13 + CPU time for cycle= 69 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.54317e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931383 LUMO (Ag) = -0.134140522313491 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066431 LUMO = -0.134140522313491 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083256 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.0846962877083336 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083222 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471871 LUMO = -0.116666656554361 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310024 Ecoul = 24.091380355702732 +cycle= 70 E= -74.3758040973975 delta_E= 8.53e-14 |g|= 1.23e-12 |ddm|= 9.85e-13 + CPU time for cycle= 70 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.3169e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33060169931383 LUMO (Ag) = -0.134140522313484 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066426 LUMO = -0.134140522313484 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083192 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.0846962877082909 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.0846962877083338 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471872 LUMO = -0.116666656554364 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310032 Ecoul = 24.09138035570275 +cycle= 71 E= -74.3758040973976 delta_E= -4.26e-14 |g|= 5.1e-13 |ddm|= 3.81e-13 + CPU time for cycle= 71 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.01941e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33060169931383 LUMO (Ag) = -0.134140522313484 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066426 LUMO = -0.134140522313484 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082847 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083075 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.084696287708313 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471873 LUMO = -0.116666656554356 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310032 Ecoul = 24.09138035570274 +cycle= 72 E= -74.3758040973976 delta_E= -1.42e-14 |g|= 4.87e-13 |ddm|= 2.8e-13 + CPU time for cycle= 72 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.03282e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931383 LUMO (Ag) = -0.13414052231348 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066427 LUMO = -0.13414052231348 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083097 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082977 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082928 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471875 LUMO = -0.116666656554363 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310029 Ecoul = 24.091380355702704 +cycle= 73 E= -74.3758040973976 delta_E= 0 |g|= 6.12e-13 |ddm|= 5.97e-13 + CPU time for cycle= 73 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=7.9707e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33060169931383 LUMO (Ag) = -0.13414052231349 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066433 LUMO = -0.13414052231349 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083051 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082882 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083331 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471876 LUMO = -0.116666656554364 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310037 Ecoul = 24.09138035570278 +cycle= 74 E= -74.3758040973976 delta_E= -1.42e-14 |g|= 8.54e-13 |ddm|= 4.01e-13 + CPU time for cycle= 74 0.34 sec, wall time 0.08 sec +diis-norm(errvec)=9.61265e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33060169931383 LUMO (Ag) = -0.134140522313484 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066426 LUMO = -0.134140522313484 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083243 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.0846962877083137 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083387 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471874 LUMO = -0.116666656554356 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310026 Ecoul = 24.0913803557027 +cycle= 75 E= -74.3758040973976 delta_E= 2.84e-14 |g|= 4.23e-13 |ddm|= 3.51e-13 + CPU time for cycle= 75 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=7.89296e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931383 LUMO (Ag) = -0.134140522313474 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066429 LUMO = -0.134140522313474 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.0846962877083242 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082891 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083101 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471872 LUMO = -0.116666656554363 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310026 Ecoul = 24.091380355702714 +cycle= 76 E= -74.3758040973975 delta_E= 1.42e-14 |g|= 9.75e-13 |ddm|= 2.98e-13 + CPU time for cycle= 76 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=1.61382e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931383 LUMO (Ag) = -0.134140522313476 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066434 LUMO = -0.134140522313476 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083281 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083133 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083082 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471874 LUMO = -0.116666656554365 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310034 Ecoul = 24.091380355702768 +cycle= 77 E= -74.3758040973976 delta_E= -2.84e-14 |g|= 6.29e-13 |ddm|= 5.29e-13 + CPU time for cycle= 77 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=1.27838e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33060169931383 LUMO (Ag) = -0.134140522313485 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066427 LUMO = -0.134140522313485 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.0846962877082996 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083047 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083121 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471872 LUMO = -0.116666656554362 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310032 Ecoul = 24.09138035570274 +cycle= 78 E= -74.3758040973976 delta_E= 0 |g|= 4.46e-13 |ddm|= 1.39e-13 + CPU time for cycle= 78 0.33 sec, wall time 0.08 sec +diis-norm(errvec)=5.81039e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931383 LUMO (Ag) = -0.134140522313478 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066427 LUMO = -0.134140522313478 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083064 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083137 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082712 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471873 LUMO = -0.11666665655436 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310034 Ecoul = 24.091380355702743 +cycle= 79 E= -74.3758040973976 delta_E= -2.84e-14 |g|= 7.73e-13 |ddm|= 5.78e-13 + CPU time for cycle= 79 0.34 sec, wall time 0.09 sec +diis-norm(errvec)=7.26571e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33060169931383 LUMO (Ag) = -0.134140522313481 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066428 LUMO = -0.134140522313481 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082986 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877082948 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083119 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.53092224471871 LUMO = -0.11666665655436 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310029 Ecoul = 24.091380355702707 +cycle= 80 E= -74.3758040973976 delta_E= 2.84e-14 |g|= 8.61e-13 |ddm|= 7.32e-14 + CPU time for cycle= 80 0.33 sec, wall time 0.08 sec +alpha HOMO (B2u) = -1.33060169931383 LUMO (Ag) = -0.134140522313481 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07173445066427 LUMO = -0.134140522313481 + mo_energy = [-2.14113143e+01 -2.07173445e+00 -1.34140522e-01 1.65894720e-01 + 1.65894720e-01 4.73193171e-01 1.03841649e+00 1.03841649e+00 + 3.14736575e+00 3.15829269e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 3.65508841e+00 9.94644476e+00 9.94644476e+00 + 9.94644476e+00 1.18673126e+01 1.18673126e+01 1.56807730e+01 + 4.62801069e+01 4.62801069e+01 6.22859913e+01 1.97824260e+02 + 1.97824260e+02 2.14905960e+02 8.93742285e+02] +alpha-B1g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B2g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-B3g nocc = 0 + mo_energy = [1.65894720e-01 1.03841649e+00 3.15829269e+00 3.15829269e+00 + 3.65508841e+00 9.94644476e+00 9.94644476e+00 1.18673126e+01 + 4.62801069e+01 1.97824260e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.95740106 3.48194628 11.11610867 102.57237485] +alpha-B1u nocc = 1 HOMO = -1.33060169931384 LUMO = -0.0846962877083287 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B2u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.084696287708312 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +alpha-B3u nocc = 1 HOMO = -1.33060169931383 LUMO = -0.0846962877083222 + mo_energy = [-1.33060170e+00 -8.46962877e-02 3.22331550e-01 9.57401063e-01 + 9.57401063e-01 2.11116705e+00 3.48194628e+00 3.48194628e+00 + 8.58643070e+00 1.11161087e+01 1.11161087e+01 3.23971017e+01 + 1.02572375e+02 1.02572375e+02 1.15786251e+02 3.94394300e+02] +beta-Ag nocc = 2 HOMO = -1.5309222447187 LUMO = -0.116666656554359 + mo_energy = [-2.12786476e+01 -1.53092224e+00 -1.16666657e-01 1.81333926e-01 + 1.81333926e-01 5.38465208e-01 1.14260465e+00 1.14260465e+00 + 3.18093958e+00 3.18093958e+00 3.18093958e+00 3.28643818e+00 + 3.85389478e+00 3.85389478e+00 1.00226571e+01 1.00226571e+01 + 1.00226571e+01 1.20390252e+01 1.20390252e+01 1.57982239e+01 + 4.63600737e+01 4.63600737e+01 6.23345797e+01 1.97843732e+02 + 1.97843732e+02 2.14921298e+02 8.93746623e+02] +beta-B1g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B2g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-B3g nocc = 0 + mo_energy = [1.81333926e-01 1.14260465e+00 3.18093958e+00 3.18093958e+00 + 3.85389478e+00 1.00226571e+01 1.00226571e+01 1.20390252e+01 + 4.63600737e+01 1.97843732e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96955456 3.55581659 11.25178897 102.62140764] +beta-B1u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82357058e-01 -5.88269381e-02 4.22647200e-01 9.69554561e-01 + 9.69554561e-01 2.28813396e+00 3.55581659e+00 3.55581659e+00 + 8.74130373e+00 1.12517890e+01 1.12517890e+01 3.24792425e+01 + 1.02621408e+02 1.02621408e+02 1.15815452e+02 3.94402466e+02] +multiplicity = 3.7555631 2S+1 = 4.0027806 +E1 = -98.46718445310034 Ecoul = 24.091380355702757 +Extra cycle E= -74.3758040973976 delta_E= -1.42e-14 |g|= 7.44e-13 |ddm|= 7.32e-14 + CPU time for scf_cycle 31.37 sec, wall time 8.25 sec + CPU time for SCF 31.38 sec, wall time 8.28 sec +converged SCF energy = -74.3758040973976 = 3.7555631 2S+1 = 4.0027806 diff --git a/O+/NR/AE/PySCF-MRCC/aCV5Z/CC5-6/mrcc.out b/O+/NR/AE/PySCF-MRCC/aCV5Z/CC5-6/mrcc.out new file mode 100644 index 0000000..926edc5 --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV5Z/CC5-6/mrcc.out @@ -0,0 +1,1091 @@ +Starting run at: Mon Feb 17 09:37:02 EST 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-02-17 09:37:03 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV5Z-EMSL +iface=cfour +uncontract=off +calc=CC(5)(6) +ccprog=mrcc +mem=1950GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+1 +mult=4 +refdet=serialno +1,2 +3-5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv5z-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(5)(6) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+1 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1950gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-02-17 09:37:05 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.0171E+16 + Probable CPU time per iteration step (hours): 701708.13 + Required memory (Mbytes): 17786470.4 + Number of intermediates: 164 + Number of intermediates to be stored: 68 + Length of intermediate file (Mbytes): 4015131.8 + + ************************ 2025-02-17 09:37:06 ************************* + Executing xmrcc... + + ********************************************************************** + CC(5)(6) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 229 + Number of 2 -fold excitations: 64718 + Number of 3 -fold excitations: 9822082 + Number of 4 -fold excitations: 730465727 + Number of 5 -fold excitations: 26591364343 + Total number of configurations: 27331717100 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 2007644.6 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 384622052888 + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 59468131772 + Number of 6 -fold excitations: 444090184660 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 6703481.1413 6703481.1413 + Integer: 830412.7681 + Total: 7533893.9094 7533893.9094 + + + ************************ 2025-02-17 15:38:22 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.0171E+16 + Probable CPU time per iteration step (hours): 701708.13 + Required memory (Mbytes): 17786470.4 + Number of intermediates: 164 + Number of intermediates to be stored: 68 + Length of intermediate file (Mbytes): 4015131.8 + + ************************ 2025-02-17 15:38:41 ************************* + Executing xmrcc... + + ********************************************************************** + CC(5)(6) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 229 + Number of 2 -fold excitations: 64718 + Number of 3 -fold excitations: 9822082 + Number of 4 -fold excitations: 730465727 + Number of 5 -fold excitations: 26591364343 + Total number of configurations: 27331717100 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 2007644.6 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 384622052888 + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 59468131772 + Number of 6 -fold excitations: 444090184660 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 6703481.1413 6703481.1413 + Integer: 830412.7681 + Total: 7533893.9094 7533893.9094 + + + ************************ 2025-02-17 22:14:02 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 2035 + Number of restricted diagrams in T^5 equations: 3948 + Number of restricted diagrams in T^6 equations: 730 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.7035E+16 + Probable CPU time per iteration step (hours): 670352.16 + Required memory (Mbytes): 5605644.4 + Number of intermediates: 1689 + Number of intermediates to be stored: 688 + Length of intermediate file (Mbytes): 17087153.5 + + ************************ 2025-02-17 22:14:25 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 6 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 178 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 229 + Number of 2 -fold excitations: 64718 + Number of 3 -fold excitations: 9822082 + Number of 4 -fold excitations: 730465727 + Number of 5 -fold excitations: 26591364343 + Total number of configurations: 27331717100 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 8598533.9 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 5976093884 + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 923697380 + Spin case 3 Alpha: 4 Beta: 2 + Number of excitations: 24180585680 + Spin case 4 Alpha: 4 Beta: 2 + Number of excitations: 12224039222 + Spin case 5 Alpha: 5 Beta: 1 + Number of excitations: 4726789016 + Spin case 6 Alpha: 5 Beta: 1 + Number of excitations: 934084208 + Spin case 7 Alpha: 4 Beta: 2 + Number of excitations: 35852393296 + Spin case 8 Alpha: 4 Beta: 2 + Number of excitations: 49459620586 + Spin case 9 Alpha: 4 Beta: 2 + Number of excitations: 6111941768 + Spin case 10 Alpha: 5 Beta: 1 + Number of excitations: 9452152112 + Spin case 11 Alpha: 5 Beta: 1 + Number of excitations: 4779918196 + Spin case 12 Alpha: 4 Beta: 2 + Number of excitations: 23087689824 + Spin case 13 Alpha: 4 Beta: 2 + Number of excitations: 73332380522 + Spin case 14 Alpha: 4 Beta: 2 + Number of excitations: 24730041076 + Spin case 15 Alpha: 5 Beta: 1 + Number of excitations: 9234826776 + Spin case 16 Alpha: 5 Beta: 1 + Number of excitations: 9558335044 + Spin case 17 Alpha: 4 Beta: 2 + Number of excitations: 5448072954 + Spin case 18 Alpha: 4 Beta: 2 + Number of excitations: 47224110520 + Spin case 19 Alpha: 4 Beta: 2 + Number of excitations: 36666887498 + Spin case 20 Alpha: 5 Beta: 1 + Number of excitations: 4408196304 + Spin case 21 Alpha: 5 Beta: 1 + Number of excitations: 9338567404 + Spin case 22 Alpha: 4 Beta: 2 + Number of excitations: 11143978320 + Spin case 23 Alpha: 4 Beta: 2 + Number of excitations: 23612300230 + Spin case 24 Alpha: 5 Beta: 1 + Number of excitations: 822286986 + Spin case 25 Alpha: 5 Beta: 1 + Number of excitations: 4457743770 + Spin case 26 Alpha: 4 Beta: 2 + Number of excitations: 5571917508 + Spin case 27 Alpha: 5 Beta: 1 + Number of excitations: 831534576 + Number of 6 -fold excitations: 444090184660 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1775438.6060 1775438.6060 + Integer: 835490.6551 + Total: 2610929.2611 2610929.2611 + + + ************************ 2025-02-18 07:28:48 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 2035 + Number of restricted diagrams in T^5 equations: 3948 + Number of restricted diagrams in T^6 equations: 730 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.7209E+16 + Probable CPU time per iteration step (hours): 672085.91 + Required memory (Mbytes): 5604564.7 + Number of intermediates: 1690 + Number of intermediates to be stored: 688 + Length of intermediate file (Mbytes): 17075503.9 + + ************************ 2025-02-18 07:29:08 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 6 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 176 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 229 + Number of 2 -fold excitations: 64718 + Number of 3 -fold excitations: 9822082 + Number of 4 -fold excitations: 730465727 + Number of 5 -fold excitations: 26591364343 + Total number of configurations: 27331717100 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 8591406.2 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 5579251183 + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 862006512 + Spin case 3 Alpha: 4 Beta: 2 + Number of excitations: 23103072145 + Spin case 4 Alpha: 4 Beta: 2 + Number of excitations: 11671744056 + Spin case 5 Alpha: 5 Beta: 1 + Number of excitations: 4514948946 + Spin case 6 Alpha: 5 Beta: 1 + Number of excitations: 891402078 + Spin case 7 Alpha: 4 Beta: 2 + Number of excitations: 35055959661 + Spin case 8 Alpha: 4 Beta: 2 + Number of excitations: 48329891877 + Spin case 9 Alpha: 4 Beta: 2 + Number of excitations: 5968430680 + Spin case 10 Alpha: 5 Beta: 1 + Number of excitations: 9241001982 + Spin case 11 Alpha: 5 Beta: 1 + Number of excitations: 4668884524 + Spin case 12 Alpha: 4 Beta: 2 + Number of excitations: 23102805457 + Spin case 13 Alpha: 4 Beta: 2 + Number of excitations: 73333350729 + Spin case 14 Alpha: 4 Beta: 2 + Number of excitations: 24714317977 + Spin case 15 Alpha: 5 Beta: 1 + Number of excitations: 9240883062 + Spin case 16 Alpha: 5 Beta: 1 + Number of excitations: 9555998904 + Spin case 17 Alpha: 4 Beta: 2 + Number of excitations: 5579214031 + Spin case 18 Alpha: 4 Beta: 2 + Number of excitations: 48329242037 + Spin case 19 Alpha: 4 Beta: 2 + Number of excitations: 37500634485 + Spin case 20 Alpha: 5 Beta: 1 + Number of excitations: 4514869694 + Spin case 21 Alpha: 5 Beta: 1 + Number of excitations: 9555885444 + Spin case 22 Alpha: 4 Beta: 2 + Number of excitations: 11671652542 + Spin case 23 Alpha: 4 Beta: 2 + Number of excitations: 24714087193 + Spin case 24 Alpha: 5 Beta: 1 + Number of excitations: 862023390 + Spin case 25 Alpha: 5 Beta: 1 + Number of excitations: 4668809420 + Spin case 26 Alpha: 4 Beta: 2 + Number of excitations: 5968398835 + Spin case 27 Alpha: 5 Beta: 1 + Number of excitations: 891417816 + Number of 6 -fold excitations: 444090184660 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1776609.3879 1776609.3879 + Integer: 835490.6584 + Total: 2612100.0463 2612100.0463 + + + ************************ 2025-02-18 17:15:05 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 2035 + Number of restricted diagrams in T^5 equations: 3948 + Number of restricted diagrams in T^6 equations: 730 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.7560E+16 + Probable CPU time per iteration step (hours): 675598.00 + Required memory (Mbytes): 5602405.8 + Number of intermediates: 1693 + Number of intermediates to be stored: 689 + Length of intermediate file (Mbytes): 17074041.5 + + ************************ 2025-02-18 17:15:27 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 6 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 180 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 229 + Number of 2 -fold excitations: 64718 + Number of 3 -fold excitations: 9822082 + Number of 4 -fold excitations: 730465727 + Number of 5 -fold excitations: 26591364343 + Total number of configurations: 27331717100 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 8590725.6 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 6396235250 + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 988990264 + Spin case 3 Alpha: 4 Beta: 2 + Number of excitations: 25289237656 + Spin case 4 Alpha: 4 Beta: 2 + Number of excitations: 12792696548 + Spin case 5 Alpha: 5 Beta: 1 + Number of excitations: 4944820772 + Spin case 6 Alpha: 5 Beta: 1 + Number of excitations: 978010928 + Spin case 7 Alpha: 4 Beta: 2 + Number of excitations: 36638457545 + Spin case 8 Alpha: 4 Beta: 2 + Number of excitations: 50578111576 + Spin case 9 Alpha: 4 Beta: 2 + Number of excitations: 6254117738 + Spin case 10 Alpha: 5 Beta: 1 + Number of excitations: 9660865888 + Spin case 11 Alpha: 5 Beta: 1 + Number of excitations: 4889895532 + Spin case 12 Alpha: 4 Beta: 2 + Number of excitations: 23053902438 + Spin case 13 Alpha: 4 Beta: 2 + Number of excitations: 73275028301 + Spin case 14 Alpha: 4 Beta: 2 + Number of excitations: 24727216048 + Spin case 15 Alpha: 5 Beta: 1 + Number of excitations: 9221300736 + Spin case 16 Alpha: 5 Beta: 1 + Number of excitations: 9553523936 + Spin case 17 Alpha: 4 Beta: 2 + Number of excitations: 5315650578 + Spin case 18 Alpha: 4 Beta: 2 + Number of excitations: 46106879088 + Spin case 19 Alpha: 4 Beta: 2 + Number of excitations: 35824058939 + Spin case 20 Alpha: 5 Beta: 1 + Number of excitations: 4300425684 + Spin case 21 Alpha: 5 Beta: 1 + Number of excitations: 9118823286 + Spin case 22 Alpha: 4 Beta: 2 + Number of excitations: 10631432250 + Spin case 23 Alpha: 4 Beta: 2 + Number of excitations: 22541494584 + Spin case 24 Alpha: 5 Beta: 1 + Number of excitations: 783760218 + Spin case 25 Alpha: 5 Beta: 1 + Number of excitations: 4252655844 + Spin case 26 Alpha: 4 Beta: 2 + Number of excitations: 5197534349 + Spin case 27 Alpha: 5 Beta: 1 + Number of excitations: 775058684 + Number of 6 -fold excitations: 444090184660 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1775395.2396 1775395.2396 + Integer: 835490.6683 + Total: 2610885.9079 2610885.9079 + + + ************************ 2025-02-19 02:33:40 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 2035 + Number of restricted diagrams in T^5 equations: 3948 + Number of restricted diagrams in T^6 equations: 730 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.7475E+16 + Probable CPU time per iteration step (hours): 674749.73 + Required memory (Mbytes): 5594854.0 + Number of intermediates: 1691 + Number of intermediates to be stored: 690 + Length of intermediate file (Mbytes): 17063815.4 + + ************************ 2025-02-19 02:33:58 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 6 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 182 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 229 + Number of 2 -fold excitations: 64718 + Number of 3 -fold excitations: 9822082 + Number of 4 -fold excitations: 730465727 + Number of 5 -fold excitations: 26591364343 + Total number of configurations: 27331717100 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 8585602.9 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 6840626228 + Spin case 2 Alpha: 5 Beta: 1 + Number of excitations: 1058077088 + Spin case 3 Alpha: 4 Beta: 2 + Number of excitations: 26428535375 + Spin case 4 Alpha: 4 Beta: 2 + Number of excitations: 13377558328 + Spin case 5 Alpha: 5 Beta: 1 + Number of excitations: 5168850112 + Spin case 6 Alpha: 5 Beta: 1 + Number of excitations: 1023217156 + Spin case 7 Alpha: 4 Beta: 2 + Number of excitations: 37413418074 + Spin case 8 Alpha: 4 Beta: 2 + Number of excitations: 51682301070 + Spin case 9 Alpha: 4 Beta: 2 + Number of excitations: 6394729700 + Spin case 10 Alpha: 5 Beta: 1 + Number of excitations: 9866571006 + Spin case 11 Alpha: 5 Beta: 1 + Number of excitations: 4998540164 + Spin case 12 Alpha: 4 Beta: 2 + Number of excitations: 23002295085 + Spin case 13 Alpha: 4 Beta: 2 + Number of excitations: 73161354399 + Spin case 14 Alpha: 4 Beta: 2 + Number of excitations: 24705289220 + Spin case 15 Alpha: 5 Beta: 1 + Number of excitations: 9200644656 + Spin case 16 Alpha: 5 Beta: 1 + Number of excitations: 9541291254 + Spin case 17 Alpha: 4 Beta: 2 + Number of excitations: 5182200822 + Spin case 18 Alpha: 4 Beta: 2 + Number of excitations: 44980533955 + Spin case 19 Alpha: 4 Beta: 2 + Number of excitations: 34972913985 + Spin case 20 Alpha: 5 Beta: 1 + Number of excitations: 4191859694 + Spin case 21 Alpha: 5 Beta: 1 + Number of excitations: 8897181762 + Spin case 22 Alpha: 4 Beta: 2 + Number of excitations: 10134152497 + Spin case 23 Alpha: 4 Beta: 2 + Number of excitations: 21501818625 + Spin case 24 Alpha: 5 Beta: 1 + Number of excitations: 746399276 + Spin case 25 Alpha: 5 Beta: 1 + Number of excitations: 4053682116 + Spin case 26 Alpha: 4 Beta: 2 + Number of excitations: 4844325525 + Spin case 27 Alpha: 5 Beta: 1 + Number of excitations: 721817488 + Number of 6 -fold excitations: 444090184660 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1776478.0950 1776478.0950 + Integer: 835490.6617 + Total: 2611968.7567 2611968.7567 + + + ************************ 2025-02-19 12:05:37 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 440 + Number of restricted diagrams in T^2 equations: 3313 + Number of restricted diagrams in T^3 equations: 14852 + Number of restricted diagrams in T^4 equations: 46887 + Number of restricted diagrams in T^5 equations: 106174 + Number of restricted diagrams in T^6 equations: 18077 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.2390E+16 + Probable CPU time per iteration step (hours): 623896.55 + Required memory (Mbytes): 3201374.8 + Number of intermediates: 17629 + Number of intermediates to be stored: 7691 + Length of intermediate file (Mbytes): 20407675.0 + + ************************ 2025-02-19 12:06:21 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 6 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 180 + Number of active holes: 4 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 229 + Number of 2 -fold excitations: 64718 + Number of 3 -fold excitations: 9822082 + Number of 4 -fold excitations: 730465727 + Number of 5 -fold excitations: 26591364343 + Total number of configurations: 27331717100 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 10203953.2 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 2 + Number of excitations: 3837790050 + Spin case 2 Alpha: 4 Beta: 2 + Number of excitations: 2558445200 + Spin case 3 Alpha: 5 Beta: 1 + Number of excitations: 988990264 + Spin case 4 Alpha: 4 Beta: 2 + Number of excitations: 15173428728 + Spin case 5 Alpha: 4 Beta: 2 + Number of excitations: 7675756116 + Spin case 6 Alpha: 4 Beta: 2 + Number of excitations: 10115808928 + Spin case 7 Alpha: 4 Beta: 2 + Number of excitations: 5116940432 + Spin case 8 Alpha: 5 Beta: 1 + Number of excitations: 4944820772 + Spin case 9 Alpha: 5 Beta: 1 + Number of excitations: 978010928 + Spin case 10 Alpha: 4 Beta: 2 + Number of excitations: 21982410879 + Spin case 11 Alpha: 4 Beta: 2 + Number of excitations: 30346610808 + Spin case 12 Alpha: 4 Beta: 2 + Number of excitations: 3752499274 + Spin case 13 Alpha: 4 Beta: 2 + Number of excitations: 14656046666 + Spin case 14 Alpha: 4 Beta: 2 + Number of excitations: 20231500768 + Spin case 15 Alpha: 4 Beta: 2 + Number of excitations: 2501618464 + Spin case 16 Alpha: 5 Beta: 1 + Number of excitations: 9660865888 + Spin case 17 Alpha: 5 Beta: 1 + Number of excitations: 4889895532 + Spin case 18 Alpha: 4 Beta: 2 + Number of excitations: 13832043714 + Spin case 19 Alpha: 4 Beta: 2 + Number of excitations: 43963614141 + Spin case 20 Alpha: 4 Beta: 2 + Number of excitations: 14836254704 + Spin case 21 Alpha: 4 Beta: 2 + Number of excitations: 9221858724 + Spin case 22 Alpha: 4 Beta: 2 + Number of excitations: 29311414160 + Spin case 23 Alpha: 4 Beta: 2 + Number of excitations: 9890961344 + Spin case 24 Alpha: 5 Beta: 1 + Number of excitations: 9221300736 + Spin case 25 Alpha: 5 Beta: 1 + Number of excitations: 9553523936 + Spin case 26 Alpha: 4 Beta: 2 + Number of excitations: 3189412188 + Spin case 27 Alpha: 4 Beta: 2 + Number of excitations: 27663468984 + Spin case 28 Alpha: 4 Beta: 2 + Number of excitations: 21493988167 + Spin case 29 Alpha: 4 Beta: 2 + Number of excitations: 2126238390 + Spin case 30 Alpha: 4 Beta: 2 + Number of excitations: 18443410104 + Spin case 31 Alpha: 4 Beta: 2 + Number of excitations: 14330070772 + Spin case 32 Alpha: 5 Beta: 1 + Number of excitations: 4300425684 + Spin case 33 Alpha: 5 Beta: 1 + Number of excitations: 9118823286 + Spin case 34 Alpha: 4 Beta: 2 + Number of excitations: 6378924942 + Spin case 35 Alpha: 4 Beta: 2 + Number of excitations: 13524699192 + Spin case 36 Alpha: 4 Beta: 2 + Number of excitations: 4252507308 + Spin case 37 Alpha: 4 Beta: 2 + Number of excitations: 9016795392 + Spin case 38 Alpha: 5 Beta: 1 + Number of excitations: 783760218 + Spin case 39 Alpha: 5 Beta: 1 + Number of excitations: 4252655844 + Spin case 40 Alpha: 4 Beta: 2 + Number of excitations: 3118534557 + Spin case 41 Alpha: 4 Beta: 2 + Number of excitations: 2078999792 + Spin case 42 Alpha: 5 Beta: 1 + Number of excitations: 775058684 + Number of 6 -fold excitations: 444090184660 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1733391.3723 1733391.3723 + Integer: 835616.2212 + Total: 2569007.5935 2569007.5935 + + + ************************ 2025-02-19 22:42:13 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 434 + Number of restricted diagrams in T^2 equations: 3184 + Number of restricted diagrams in T^3 equations: 11630 + Number of restricted diagrams in T^4 equations: 32379 + Number of restricted diagrams in T^5 equations: 74748 + Number of restricted diagrams in T^6 equations: 12683 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.1565E+16 + Probable CPU time per iteration step (hours): 615654.63 + Required memory (Mbytes): 4001718.4 + Number of intermediates: 13615 + Number of intermediates to be stored: 6263 + Length of intermediate file (Mbytes): 19519671.0 + + ************************ 2025-02-19 22:42:40 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 6 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Number of active particles: 180 + Number of active holes: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 229 + Number of 2 -fold excitations: 64718 + Number of 3 -fold excitations: 9822082 + Number of 4 -fold excitations: 730465727 + Number of 5 -fold excitations: 26591364343 + Total number of configurations: 27331717100 + Calculation of coupling coefficients... diff --git a/O+/NR/AE/PySCF-MRCC/aCV5Z/CC5-6/pyscf.out b/O+/NR/AE/PySCF-MRCC/aCV5Z/CC5-6/pyscf.out new file mode 100644 index 0000000..c1ee6f2 --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV5Z/CC5-6/pyscf.out @@ -0,0 +1,9999 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Cation/+1/AE/aCV5Z/CC-5-6/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCV5Z-EMSL.gbs', 'O') + }, + charge = 1, + spin = 3, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 32000, +) +mf = mol.UHF().set(conv_tol=1e-10,max_cycle=9999,ddm_tol=1e-12,direct_scf_tol=1e-12,chkfile=name+'.chk',init_guess='atom',irrep_nelec={'Ag': 4, 'B3u':1 , 'B2u':1 ,'B1u':1 }) +mf.kernel() + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nc31428.narval.calcul.quebec', release='4.18.0-553.34.1.el8_10.x86_64', version='#1 SMP Wed Jan 8 14:44:18 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Fri Feb 14 20:53:35 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 32000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 7 +[INPUT] charge = 1 +[INPUT] spin (= nelec alpha-beta = 2S) = 3 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [1 /1 ] 188.62 1 +[INPUT] 0 0 [1 /1 ] 82.259 1 +[INPUT] 0 0 [1 /1 ] 35.874 1 +[INPUT] 0 0 [1 /1 ] 15.645 1 +[INPUT] 0 0 [14 /2 ] 164200 2.6e-05 -6e-06 + 24590 0.000205 -4.6e-05 + 5592 0.001076 -0.000244 + 1582 0.004522 -0.001031 + 516.1 0.016108 -0.003688 + 187.2 0.049085 -0.011514 + 73.93 0.124857 -0.030435 + 31.22 0.251686 -0.068147 + 13.81 0.36242 -0.120368 + 6.256 0.279051 -0.14826 + 2.776 0.063552 0.009905 + 1.138 0.001063 0.384286 + 0.46 0.001144 0.536805 + 0.1829 -4e-05 0.202687 +[INPUT] 0 0 [1 /1 ] 2.776 1 +[INPUT] 0 0 [1 /1 ] 1.138 1 +[INPUT] 0 0 [1 /1 ] 0.46 1 +[INPUT] 0 0 [1 /1 ] 0.1829 1 +[INPUT] 0 0 [1 /1 ] 0.0655 1 +[INPUT] 1 0 [1 /1 ] 225.63 1 +[INPUT] 1 0 [1 /1 ] 89.429 1 +[INPUT] 1 0 [1 /1 ] 35.446 1 +[INPUT] 1 0 [1 /1 ] 14.049 1 +[INPUT] 1 0 [1 /1 ] 2.094 1 +[INPUT] 1 0 [1 /1 ] 0.8471 1 +[INPUT] 1 0 [8 /1 ] 195.5 0.000918 + 46.16 0.007388 + 14.58 0.034958 + 5.296 0.115431 + 2.094 0.256803 + 0.8471 0.373938 + 0.3368 0.343447 + 0.1285 0.129706 +[INPUT] 1 0 [1 /1 ] 0.3368 1 +[INPUT] 1 0 [1 /1 ] 0.1285 1 +[INPUT] 1 0 [1 /1 ] 0.0446 1 +[INPUT] 2 0 [1 /1 ] 134.056 1 +[INPUT] 2 0 [1 /1 ] 47.32 1 +[INPUT] 2 0 [1 /1 ] 16.703 1 +[INPUT] 2 0 [1 /1 ] 5.879 1 +[INPUT] 2 0 [1 /1 ] 2.307 1 +[INPUT] 2 0 [1 /1 ] 0.905 1 +[INPUT] 2 0 [1 /1 ] 0.355 1 +[INPUT] 2 0 [1 /1 ] 0.131 1 +[INPUT] 3 0 [1 /1 ] 65.546 1 +[INPUT] 3 0 [1 /1 ] 17.354 1 +[INPUT] 3 0 [1 /1 ] 4.016 1 +[INPUT] 3 0 [1 /1 ] 1.554 1 +[INPUT] 3 0 [1 /1 ] 0.601 1 +[INPUT] 3 0 [1 /1 ] 0.237 1 +[INPUT] 4 0 [1 /1 ] 48.578 1 +[INPUT] 4 0 [1 /1 ] 3.35 1 +[INPUT] 4 0 [1 /1 ] 1.189 1 +[INPUT] 4 0 [1 /1 ] 0.517 1 +[INPUT] 5 0 [1 /1 ] 2.319 1 +[INPUT] 5 0 [1 /1 ] 1.024 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 39 +num. orbitals of irrep B1g = 16 +num. orbitals of irrep B2g = 16 +num. orbitals of irrep B3g = 16 +num. orbitals of irrep Au = 10 +num. orbitals of irrep B1u = 28 +num. orbitals of irrep B2u = 28 +num. orbitals of irrep B3u = 28 +number of shells = 40 +number of NR pGTOs = 214 +number of NR cGTOs = 181 +basis = {'O': [[0, [188.62, 1.0]], [0, [82.259, 1.0]], [0, [35.874, 1.0]], [0, [15.645, 1.0]], [0, [164200.0, 2.6e-05, -6e-06], [24590.0, 0.000205, -4.6e-05], [5592.0, 0.001076, -0.000244], [1582.0, 0.004522, -0.001031], [516.1, 0.016108, -0.003688], [187.2, 0.049085, -0.011514], [73.93, 0.124857, -0.030435], [31.22, 0.251686, -0.068147], [13.81, 0.36242, -0.120368], [6.256, 0.279051, -0.14826], [2.776, 0.063552, 0.009905], [1.138, 0.001063, 0.384286], [0.46, 0.001144, 0.536805], [0.1829, -4e-05, 0.202687]], [0, [2.776, 1.0]], [0, [1.138, 1.0]], [0, [0.46, 1.0]], [0, [0.1829, 1.0]], [0, [0.0655, 1.0]], [1, [225.63, 1.0]], [1, [89.429, 1.0]], [1, [35.446, 1.0]], [1, [14.049, 1.0]], [1, [2.094, 1.0]], [1, [0.8471, 1.0]], [1, [195.5, 0.000918], [46.16, 0.007388], [14.58, 0.034958], [5.296, 0.115431], [2.094, 0.256803], [0.8471, 0.373938], [0.3368, 0.343447], [0.1285, 0.129706]], [1, [0.3368, 1.0]], [1, [0.1285, 1.0]], [1, [0.0446, 1.0]], [2, [134.056, 1.0]], [2, [47.32, 1.0]], [2, [16.703, 1.0]], [2, [5.879, 1.0]], [2, [2.307, 1.0]], [2, [0.905, 1.0]], [2, [0.355, 1.0]], [2, [0.131, 1.0]], [3, [65.546, 1.0]], [3, [17.354, 1.0]], [3, [4.016, 1.0]], [3, [1.554, 1.0]], [3, [0.601, 1.0]], [3, [0.237, 1.0]], [4, [48.578, 1.0]], [4, [3.35, 1.0]], [4, [1.189, 1.0]], [4, [0.517, 1.0]], [5, [2.319, 1.0]], [5, [1.024, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [188.62] +bas 1, expnt(s) = [82.259] +bas 2, expnt(s) = [35.874] +bas 3, expnt(s) = [15.645] +bas 4, expnt(s) = [1.642e+05 2.459e+04 5.592e+03 1.582e+03 5.161e+02 1.872e+02 7.393e+01 + 3.122e+01 1.381e+01 6.256e+00 2.776e+00 1.138e+00 4.600e-01 1.829e-01] +bas 5, expnt(s) = [2.776] +bas 6, expnt(s) = [1.138] +bas 7, expnt(s) = [0.46] +bas 8, expnt(s) = [0.1829] +bas 9, expnt(s) = [0.0655] +bas 10, expnt(s) = [225.63] +bas 11, expnt(s) = [89.429] +bas 12, expnt(s) = [35.446] +bas 13, expnt(s) = [14.049] +bas 14, expnt(s) = [2.094] +bas 15, expnt(s) = [0.8471] +bas 16, expnt(s) = [1.955e+02 4.616e+01 1.458e+01 5.296e+00 2.094e+00 8.471e-01 3.368e-01 + 1.285e-01] +bas 17, expnt(s) = [0.3368] +bas 18, expnt(s) = [0.1285] +bas 19, expnt(s) = [0.0446] +bas 20, expnt(s) = [134.056] +bas 21, expnt(s) = [47.32] +bas 22, expnt(s) = [16.703] +bas 23, expnt(s) = [5.879] +bas 24, expnt(s) = [2.307] +bas 25, expnt(s) = [0.905] +bas 26, expnt(s) = [0.355] +bas 27, expnt(s) = [0.131] +bas 28, expnt(s) = [65.546] +bas 29, expnt(s) = [17.354] +bas 30, expnt(s) = [4.016] +bas 31, expnt(s) = [1.554] +bas 32, expnt(s) = [0.601] +bas 33, expnt(s) = [0.237] +bas 34, expnt(s) = [48.578] +bas 35, expnt(s) = [3.35] +bas 36, expnt(s) = [1.189] +bas 37, expnt(s) = [0.517] +bas 38, expnt(s) = [2.319] +bas 39, expnt(s) = [1.024] +CPU time: 1.44 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 1 1 0 24 25 0] + [ 0 0 1 1 0 26 27 0] + [ 0 0 1 1 0 28 29 0] + [ 0 0 1 1 0 30 31 0] + [ 0 0 14 2 0 32 46 0] + [ 0 0 1 1 0 74 75 0] + [ 0 0 1 1 0 76 77 0] + [ 0 0 1 1 0 78 79 0] + [ 0 0 1 1 0 80 81 0] + [ 0 0 1 1 0 82 83 0] + [ 0 1 1 1 0 84 85 0] + [ 0 1 1 1 0 86 87 0] + [ 0 1 1 1 0 88 89 0] + [ 0 1 1 1 0 90 91 0] + [ 0 1 1 1 0 92 93 0] + [ 0 1 1 1 0 94 95 0] + [ 0 1 8 1 0 96 104 0] + [ 0 1 1 1 0 112 113 0] + [ 0 1 1 1 0 114 115 0] + [ 0 1 1 1 0 116 117 0] + [ 0 2 1 1 0 118 119 0] + [ 0 2 1 1 0 120 121 0] + [ 0 2 1 1 0 122 123 0] + [ 0 2 1 1 0 124 125 0] + [ 0 2 1 1 0 126 127 0] + [ 0 2 1 1 0 128 129 0] + [ 0 2 1 1 0 130 131 0] + [ 0 2 1 1 0 132 133 0] + [ 0 3 1 1 0 134 135 0] + [ 0 3 1 1 0 136 137 0] + [ 0 3 1 1 0 138 139 0] + [ 0 3 1 1 0 140 141 0] + [ 0 3 1 1 0 142 143 0] + [ 0 3 1 1 0 144 145 0] + [ 0 4 1 1 0 146 147 0] + [ 0 4 1 1 0 148 149 0] + [ 0 4 1 1 0 150 151 0] + [ 0 4 1 1 0 152 153 0] + [ 0 5 1 1 0 154 155 0] + [ 0 5 1 1 0 156 157 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 1.88620000e+02 1.28589595e+02 8.22590000e+01 6.90085009e+01 + 3.58740000e+01 3.70339365e+01 1.56450000e+01 1.98745223e+01 + 1.64200000e+05 2.45900000e+04 5.59200000e+03 1.58200000e+03 + 5.16100000e+02 1.87200000e+02 7.39300000e+01 3.12200000e+01 + 1.38100000e+01 6.25600000e+00 2.77600000e+00 1.13800000e+00 + 4.60000000e-01 1.82900000e-01 5.35819082e-01 1.01703927e+00 + 1.75793417e+00 2.86582971e+00 4.40663398e+00 6.27614751e+00 + 7.95322720e+00 8.39844140e+00 6.55952480e+00 2.78882396e+00 + 3.45309703e-01 2.95906786e-03 1.61439336e-03 -2.82641047e-05 + -1.23650525e-01 -2.28213629e-01 -3.98639240e-01 -6.53398860e-01 + -1.00891866e+00 -1.47221235e+00 -1.93866908e+00 -2.27397803e+00 + -2.17856816e+00 -1.48170381e+00 5.38187894e-02 1.06973476e+00 + 7.57529891e-01 1.43219127e-01 2.77600000e+00 5.43349936e+00 + 1.13800000e+00 2.78369546e+00 4.60000000e-01 1.41118320e+00 + 1.82900000e-01 7.06602718e-01 6.55000000e-02 3.27111641e-01 + 2.25630000e+02 2.55111741e+03 8.94290000e+01 8.02291813e+02 + 3.54460000e+01 2.52315212e+02 1.40490000e+01 7.93489452e+01 + 2.09400000e+00 7.34861067e+00 8.47100000e-01 2.37084272e+00 + 1.95500000e+02 4.61600000e+01 1.45800000e+01 5.29600000e+00 + 2.09400000e+00 8.47100000e-01 3.36800000e-01 1.28500000e-01 + 1.95776499e+00 2.59324508e+00 2.90554702e+00 2.70546459e+00 + 1.88714541e+00 8.86548253e-01 2.57074652e-01 2.91120911e-02 + 3.36800000e-01 7.48513256e-01 1.28500000e-01 2.24446740e-01 + 4.46000000e-02 5.97933610e-02 1.34056000e+02 1.37809874e+04 + 4.73200000e+01 2.22770497e+03 1.67030000e+01 3.60097186e+02 + 5.87900000e+00 5.79175846e+01 2.30700000e+00 1.12684109e+01 + 9.05000000e-01 2.19111110e+00 3.55000000e-01 4.26019035e-01 + 1.31000000e-01 7.44310513e-02 6.55460000e+01 2.41123366e+04 + 1.73540000e+01 1.21243774e+03 4.01600000e+00 4.50345882e+01 + 1.55400000e+00 5.31832832e+00 6.01000000e-01 6.27303808e-01 + 2.37000000e-01 7.73026069e-02 4.85780000e+01 5.70989453e+04 + 3.35000000e+00 3.65420007e+01 1.18900000e+00 2.11674822e+00 + 5.17000000e-01 2.14297989e-01 2.31900000e+00 1.22033815e+01 + 1.02400000e+00 8.56500488e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-10 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-12 +SCF max_cycles = 9999 +direct_scf = True +direct_scf_tol = 1e-12 +chkfile to save SCF result = out.chk +max_memory 32000 MB (current use 91 MB) +number electrons alpha = 5 beta = 2 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 1377069.4313096176 +Set gradient conv threshold to 1e-05 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = AtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmpnj4omtof +max_memory 32000 MB (current use 94 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999999198541795 +E1 = -103.09226413007801 E_coul = 28.805808396011994 +init E= -74.286455734066 +l = 0 e_0 = -20.7014775 +l = 0 e_1 = -1.26311633 +l = 0 e_2 = 0.123351068 +l = 0 e_3 = 0.731561858 +l = 0 e_4 = 2.78884327 +l = 0 e_5 = 9.1554845 +l = 0 e_6 = 28.0489831 +l = 0 e_7 = 80.7725921 +l = 0 e_8 = 218.554405 +l = 0 e_9 = 582.11409 +l = 0 e_10 = 2067.62359 +l = 1 e_0 = -0.391059303 +l = 1 e_1 = 0.109210972 +l = 1 e_2 = 0.495377964 +l = 1 e_3 = 1.63469531 +l = 1 e_4 = 4.73124951 +l = 1 e_5 = 13.2414355 +l = 1 e_6 = 37.7859383 +l = 1 e_7 = 107.060089 +l = 1 e_8 = 298.261366 +l = 1 e_9 = 836.993431 +l = 2 e_0 = 0.398966074 +l = 2 e_1 = 1.24846813 +l = 2 e_2 = 3.22145841 +l = 2 e_3 = 8.19636488 +l = 2 e_4 = 21.4870863 +l = 2 e_5 = 60.8411147 +l = 2 e_6 = 181.01114 +l = 2 e_7 = 556.355232 +l = 3 e_0 = 0.96760691 +l = 3 e_1 = 2.85154565 +l = 3 e_2 = 7.3310232 +l = 3 e_3 = 19.0162914 +l = 3 e_4 = 71.6609862 +l = 3 e_5 = 291.335468 +l = 4 e_0 = 2.59237621 +l = 4 e_1 = 7.01965294 +l = 4 e_2 = 18.995277 +l = 4 e_3 = 245.609116 +l = 5 e_0 = 6.14802933 +l = 5 e_1 = 16.1550059 + CPU time for initialize scf 5.83 sec, wall time 1.84 sec +l = 0 e_0 = -20.7014775 +l = 0 e_1 = -1.26311633 +l = 0 e_2 = 0.123351068 +l = 0 e_3 = 0.731561858 +l = 0 e_4 = 2.78884327 +l = 0 e_5 = 9.1554845 +l = 0 e_6 = 28.0489831 +l = 0 e_7 = 80.7725921 +l = 0 e_8 = 218.554405 +l = 0 e_9 = 582.11409 +l = 0 e_10 = 2067.62359 +l = 1 e_0 = -0.391059303 +l = 1 e_1 = 0.109210972 +l = 1 e_2 = 0.495377964 +l = 1 e_3 = 1.63469531 +l = 1 e_4 = 4.73124951 +l = 1 e_5 = 13.2414355 +l = 1 e_6 = 37.7859383 +l = 1 e_7 = 107.060089 +l = 1 e_8 = 298.261366 +l = 1 e_9 = 836.993431 +l = 2 e_0 = 0.398966074 +l = 2 e_1 = 1.24846813 +l = 2 e_2 = 3.22145841 +l = 2 e_3 = 8.19636488 +l = 2 e_4 = 21.4870863 +l = 2 e_5 = 60.8411147 +l = 2 e_6 = 181.01114 +l = 2 e_7 = 556.355232 +l = 3 e_0 = 0.96760691 +l = 3 e_1 = 2.85154565 +l = 3 e_2 = 7.3310232 +l = 3 e_3 = 19.0162914 +l = 3 e_4 = 71.6609862 +l = 3 e_5 = 291.335468 +l = 4 e_0 = 2.59237621 +l = 4 e_1 = 7.01965294 +l = 4 e_2 = 18.995277 +l = 4 e_3 = 245.609116 +l = 5 e_0 = 6.14802933 +l = 5 e_1 = 16.1550059 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.38752109477518 E_coul = 28.091752139283315 +cycle= 1 E= -74.2957689554919 delta_E= -0.00931 |g|= 0 |ddm|= 0.391 + CPU time for cycle= 1 0.59 sec, wall time 0.15 sec +diis-norm(errvec)=0.135622 +diis-c [-0.01839333 1. ] +l = 0 e_0 = -20.8762544 +l = 0 e_1 = -1.33252739 +l = 0 e_2 = 0.118977913 +l = 0 e_3 = 0.7132864 +l = 0 e_4 = 2.74215142 +l = 0 e_5 = 9.06520976 +l = 0 e_6 = 27.9147418 +l = 0 e_7 = 80.6084211 +l = 0 e_8 = 218.372945 +l = 0 e_9 = 581.919724 +l = 0 e_10 = 2067.41566 +l = 1 e_0 = -0.447195001 +l = 1 e_1 = 0.107735263 +l = 1 e_2 = 0.484832911 +l = 1 e_3 = 1.60163312 +l = 1 e_4 = 4.66261904 +l = 1 e_5 = 13.1301177 +l = 1 e_6 = 37.6369605 +l = 1 e_7 = 106.887705 +l = 1 e_8 = 298.074755 +l = 1 e_9 = 836.794582 +l = 2 e_0 = 0.395488829 +l = 2 e_1 = 1.22952901 +l = 2 e_2 = 3.1772928 +l = 2 e_3 = 8.11518758 +l = 2 e_4 = 21.3635917 +l = 2 e_5 = 60.6827047 +l = 2 e_6 = 180.832431 +l = 2 e_7 = 556.16277 +l = 3 e_0 = 0.963654536 +l = 3 e_1 = 2.82989611 +l = 3 e_2 = 7.27294667 +l = 3 e_3 = 18.9086936 +l = 3 e_4 = 71.499631 +l = 3 e_5 = 291.151913 +l = 4 e_0 = 2.58236336 +l = 4 e_1 = 6.98081624 +l = 4 e_2 = 18.9027941 +l = 4 e_3 = 245.429691 +l = 5 e_0 = 6.12544674 +l = 5 e_1 = 16.0894789 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.75694524447934 E_coul = 28.45992402045349 +cycle= 2 E= -74.2970212240259 delta_E= -0.00125 |g|= 0 |ddm|= 0.091 + CPU time for cycle= 2 0.61 sec, wall time 0.18 sec +diis-norm(errvec)=0.0589491 +diis-c [-3.10633653e-04 2.94941877e-01 7.05058123e-01] +l = 0 e_0 = -20.8114801 +l = 0 e_1 = -1.31014466 +l = 0 e_2 = 0.120397965 +l = 0 e_3 = 0.718953462 +l = 0 e_4 = 2.7579983 +l = 0 e_5 = 9.09765939 +l = 0 e_6 = 27.9641234 +l = 0 e_7 = 80.6692882 +l = 0 e_8 = 218.440391 +l = 0 e_9 = 581.991516 +l = 0 e_10 = 2067.49039 +l = 1 e_0 = -0.425760165 +l = 1 e_1 = 0.108336728 +l = 1 e_2 = 0.488960137 +l = 1 e_3 = 1.61406837 +l = 1 e_4 = 4.68805337 +l = 1 e_5 = 13.1711685 +l = 1 e_6 = 37.6919007 +l = 1 e_7 = 106.951524 +l = 1 e_8 = 298.144032 +l = 1 e_9 = 836.86768 +l = 2 e_0 = 0.396775616 +l = 2 e_1 = 1.23632018 +l = 2 e_2 = 3.19348784 +l = 2 e_3 = 8.14506827 +l = 2 e_4 = 21.4093295 +l = 2 e_5 = 60.7414036 +l = 2 e_6 = 180.898901 +l = 2 e_7 = 556.234281 +l = 3 e_0 = 0.965109961 +l = 3 e_1 = 2.83762712 +l = 3 e_2 = 7.29410029 +l = 3 e_3 = 18.948441 +l = 3 e_4 = 71.5594071 +l = 3 e_5 = 291.220355 +l = 4 e_0 = 2.58593239 +l = 4 e_1 = 6.99474202 +l = 4 e_2 = 18.9368412 +l = 4 e_3 = 245.496391 +l = 5 e_0 = 6.13341983 +l = 5 e_1 = 16.1133057 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62485142958546 E_coul = 28.327446146252555 +cycle= 3 E= -74.2974052833329 delta_E= -0.000384 |g|= 0 |ddm|= 0.027 + CPU time for cycle= 3 0.59 sec, wall time 0.15 sec +diis-norm(errvec)=0.00671267 +diis-c [-1.96828114e-06 -9.61917212e-02 -1.04636386e-01 1.20082811e+00] +l = 0 e_0 = -20.8148853 +l = 0 e_1 = -1.31229786 +l = 0 e_2 = 0.120250694 +l = 0 e_3 = 0.718356839 +l = 0 e_4 = 2.75680007 +l = 0 e_5 = 9.09569996 +l = 0 e_6 = 27.9613866 +l = 0 e_7 = 80.6660735 +l = 0 e_8 = 218.437128 +l = 0 e_9 = 581.988497 +l = 0 e_10 = 2067.48774 +l = 1 e_0 = -0.42668342 +l = 1 e_1 = 0.108319534 +l = 1 e_2 = 0.488781229 +l = 1 e_3 = 1.61347062 +l = 1 e_4 = 4.68674949 +l = 1 e_5 = 13.1689645 +l = 1 e_6 = 37.6889089 +l = 1 e_7 = 106.948187 +l = 1 e_8 = 298.140785 +l = 1 e_9 = 836.864756 +l = 2 e_0 = 0.396695284 +l = 2 e_1 = 1.23591739 +l = 2 e_2 = 3.19261454 +l = 2 e_3 = 8.14347551 +l = 2 e_4 = 21.4068711 +l = 2 e_5 = 60.7381814 +l = 2 e_6 = 180.895474 +l = 2 e_7 = 556.231151 +l = 3 e_0 = 0.965018441 +l = 3 e_1 = 2.8371593 +l = 3 e_2 = 7.29294985 +l = 3 e_3 = 18.9463258 +l = 3 e_4 = 71.5560729 +l = 3 e_5 = 291.216901 +l = 4 e_0 = 2.58569661 +l = 4 e_1 = 6.99393596 +l = 4 e_2 = 18.9350493 +l = 4 e_3 = 245.492778 +l = 5 e_0 = 6.13290962 +l = 5 e_1 = 16.1120174 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63270046796484 E_coul = 28.335290781046606 +cycle= 4 E= -74.2974096869182 delta_E= -4.4e-06 |g|= 0 |ddm|= 0.00499 + CPU time for cycle= 4 0.60 sec, wall time 0.15 sec +diis-norm(errvec)=0.000264311 +diis-c [-4.02898190e-09 1.39113454e-03 1.94503767e-03 -5.40978167e-02 + 1.05076164e+00] +l = 0 e_0 = -20.8150245 +l = 0 e_1 = -1.31239619 +l = 0 e_2 = 0.120233522 +l = 0 e_3 = 0.718315374 +l = 0 e_4 = 2.75672566 +l = 0 e_5 = 9.09559498 +l = 0 e_6 = 27.9612594 +l = 0 e_7 = 80.6659382 +l = 0 e_8 = 218.437002 +l = 0 e_9 = 581.988395 +l = 0 e_10 = 2067.48767 +l = 1 e_0 = -0.426737613 +l = 1 e_1 = 0.108315639 +l = 1 e_2 = 0.488760204 +l = 1 e_3 = 1.61342206 +l = 1 e_4 = 4.68666893 +l = 1 e_5 = 13.1688536 +l = 1 e_6 = 37.6887767 +l = 1 e_7 = 106.948051 +l = 1 e_8 = 298.140664 +l = 1 e_9 = 836.864663 +l = 2 e_0 = 0.396681813 +l = 2 e_1 = 1.23588248 +l = 2 e_2 = 3.19255007 +l = 2 e_3 = 8.14338146 +l = 2 e_4 = 21.4067502 +l = 2 e_5 = 60.7380412 +l = 2 e_6 = 180.895336 +l = 2 e_7 = 556.231041 +l = 3 e_0 = 0.965002107 +l = 3 e_1 = 2.83711394 +l = 3 e_2 = 7.29287038 +l = 3 e_3 = 18.946214 +l = 3 e_4 = 71.5559279 +l = 3 e_5 = 291.216766 +l = 4 e_0 = 2.5856648 +l = 4 e_1 = 6.99386968 +l = 4 e_2 = 18.9349466 +l = 4 e_3 = 245.492631 +l = 5 e_0 = 6.13285704 +l = 5 e_1 = 16.1119305 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63301383913343 E_coul = 28.335604143973878 +cycle= 5 E= -74.2974096951595 delta_E= -8.24e-09 |g|= 0 |ddm|= 0.000158 + CPU time for cycle= 5 0.59 sec, wall time 0.15 sec +diis-norm(errvec)=1.12034e-05 +diis-c [-1.37696717e-11 -8.90200857e-05 -2.01749636e-04 7.75638605e-03 + -1.99122511e-01 1.19165689e+00] +l = 0 e_0 = -20.815026 +l = 0 e_1 = -1.31239947 +l = 0 e_2 = 0.120231931 +l = 0 e_3 = 0.718313552 +l = 0 e_4 = 2.75672288 +l = 0 e_5 = 9.09559254 +l = 0 e_6 = 27.9612577 +l = 0 e_7 = 80.6659366 +l = 0 e_8 = 218.437 +l = 0 e_9 = 581.988393 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.426739708 +l = 1 e_1 = 0.10831531 +l = 1 e_2 = 0.488758714 +l = 1 e_3 = 1.61341957 +l = 1 e_4 = 4.68666614 +l = 1 e_5 = 13.1688514 +l = 1 e_6 = 37.688775 +l = 1 e_7 = 106.94805 +l = 1 e_8 = 298.140662 +l = 1 e_9 = 836.864661 +l = 2 e_0 = 0.39668022 +l = 2 e_1 = 1.23588028 +l = 2 e_2 = 3.19254693 +l = 2 e_3 = 8.14337888 +l = 2 e_4 = 21.4067484 +l = 2 e_5 = 60.7380397 +l = 2 e_6 = 180.895335 +l = 2 e_7 = 556.231039 +l = 3 e_0 = 0.965000198 +l = 3 e_1 = 2.83711072 +l = 3 e_2 = 7.29286726 +l = 3 e_3 = 18.946212 +l = 3 e_4 = 71.5559265 +l = 3 e_5 = 291.216764 +l = 4 e_0 = 2.58566168 +l = 4 e_1 = 6.99386607 +l = 4 e_2 = 18.9349443 +l = 4 e_3 = 245.49263 +l = 5 e_0 = 6.13285308 +l = 5 e_1 = 16.1119275 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300173095878 E_coul = 28.335592035733043 +cycle= 6 E= -74.2974096952257 delta_E= -6.62e-11 |g|= 0 |ddm|= 9.51e-06 + CPU time for cycle= 6 0.59 sec, wall time 0.15 sec +diis-norm(errvec)=1.38374e-06 +diis-c [-9.77688088e-14 -2.77486909e-06 1.65052594e-05 -2.05775928e-04 + 5.17749097e-03 -6.77822286e-02 1.06279678e+00] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240015 +l = 0 e_2 = 0.120231821 +l = 0 e_3 = 0.718313312 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612567 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.426740275 +l = 1 e_1 = 0.10831528 +l = 1 e_2 = 0.488758551 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.688774 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680113 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337808 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.965000072 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286658 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386552 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300373295795 E_coul = 28.335594037731646 +cycle= 7 E= -74.2974096952263 delta_E= -5.54e-13 |g|= 0 |ddm|= 8.21e-07 + CPU time for cycle= 7 0.60 sec, wall time 0.15 sec +diis-norm(errvec)=3.72112e-08 +diis-c [-2.82910040e-16 6.37593202e-07 -5.81222404e-07 -7.81820614e-06 + 2.60495545e-04 2.00702196e-03 -1.04100531e-01 1.10184077e+00] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371564102 E_coul = 28.33559402041508 +cycle= 8 E= -74.297409695226 delta_E= 3.41e-13 |g|= 0 |ddm|= 2.57e-08 + CPU time for cycle= 8 0.59 sec, wall time 0.15 sec +diis-norm(errvec)=1.74875e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.15495803e-15 2.79065431e-07 -1.38898117e-07 -5.31807484e-06 + 1.62822765e-04 4.32351407e-04 -4.05343329e-02 4.91898669e-01 + 5.48045668e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371608983 E_coul = 28.335594020863695 +cycle= 9 E= -74.2974096952261 delta_E= -1.85e-13 |g|= 0 |ddm|= 9.42e-10 + CPU time for cycle= 9 0.59 sec, wall time 0.15 sec +diis-norm(errvec)=1.06267e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.99642272e-16 3.55553970e-01 -4.11107079e-07 1.81345498e-06 + 2.10179245e-05 8.71362857e-04 -3.08285739e-02 3.19113497e-01 + 3.55267324e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371509082 E_coul = 28.335594019864786 +cycle= 10 E= -74.297409695226 delta_E= 9.95e-14 |g|= 0 |ddm|= 5.33e-10 + CPU time for cycle= 10 0.60 sec, wall time 0.15 sec +diis-norm(errvec)=9.37413e-10 +Linear dependence found in DIIS error vectors. +diis-c [-3.89203392e-16 2.55696594e-01 2.55755084e-01 -4.26745472e-06 + 1.62906236e-04 -6.61185196e-04 -9.97916566e-03 2.43472161e-01 + 2.55557874e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371558012 E_coul = 28.335594020353913 +cycle= 11 E= -74.2974096952262 delta_E= -1.71e-13 |g|= 0 |ddm|= 1.77e-10 + CPU time for cycle= 11 0.60 sec, wall time 0.15 sec +diis-norm(errvec)=9.65245e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.66256660e-16 2.03051993e-01 2.03072846e-01 2.03066375e-01 + 3.72106881e-05 -4.96972092e-05 -7.61719429e-03 1.95489321e-01 + 2.02949146e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371366084 E_coul = 28.33559401843469 +cycle= 12 E= -74.2974096952262 delta_E= 5.68e-14 |g|= 0 |ddm|= 8.89e-10 + CPU time for cycle= 12 0.60 sec, wall time 0.15 sec +diis-norm(errvec)=1.81922e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.11417980e-16 1.67175101e-01 1.67124703e-01 1.67141228e-01 + 1.67003993e-01 2.40344960e-05 -1.75056722e-03 1.66144019e-01 + 1.67137488e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371443295 E_coul = 28.335594019206923 +cycle= 13 E= -74.297409695226 delta_E= 1.28e-13 |g|= 0 |ddm|= 7.63e-10 + CPU time for cycle= 13 0.59 sec, wall time 0.15 sec +diis-norm(errvec)=1.5379e-09 +Linear dependence found in DIIS error vectors. +diis-c [-5.41333704e-17 1.43228491e-01 1.43185857e-01 1.43199827e-01 + 1.43087755e-01 1.43145518e-01 -1.36905314e-03 1.42319161e-01 + 1.43202445e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371503367 E_coul = 28.33559401980766 +cycle= 14 E= -74.297409695226 delta_E= 1.42e-14 |g|= 0 |ddm|= 1.33e-10 + CPU time for cycle= 14 0.59 sec, wall time 0.15 sec +diis-norm(errvec)=1.23004e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371676937 E_coul = 28.33559402154329 +cycle= 15 E= -74.2974096952261 delta_E= -7.11e-14 |g|= 0 |ddm|= 3.45e-10 + CPU time for cycle= 15 0.60 sec, wall time 0.15 sec +diis-norm(errvec)=9.39348e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371689007 E_coul = 28.33559402166391 +cycle= 16 E= -74.2974096952262 delta_E= -8.53e-14 |g|= 0 |ddm|= 5.59e-10 + CPU time for cycle= 16 0.59 sec, wall time 0.15 sec +diis-norm(errvec)=3.37298e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371679848 E_coul = 28.335594021572398 +cycle= 17 E= -74.2974096952261 delta_E= 7.11e-14 |g|= 0 |ddm|= 4.89e-11 + CPU time for cycle= 17 0.59 sec, wall time 0.15 sec +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371599712 E_coul = 28.335594020771232 +Extra cycle E= -74.2974096952259 delta_E= 1.99e-13 |g|= 0 |ddm|= 4.89e-11 + CPU time for scf_cycle 16.52 sec, wall time 4.55 sec + CPU time for SCF 16.52 sec, wall time 4.55 sec +Atomic HF for atom O converged. SCF energy = -74.2974096952259 + +Atom O, E = -74.2974096952 +Nelec from initial guess = (np.float64(3.9999999999999996), np.float64(3.9999999999999996)) +E1 = -102.63300371599712 Ecoul = 28.335594020771232 +init E= -74.2974096952259 + CPU time for initialize scf 22.94 sec, wall time 6.53 sec +alpha HOMO (B1u) = -0.426740280287007 LUMO (B2u) = 0.1083152790953 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.31240015617439 LUMO = 0.120231820203813 + mo_energy = [-2.08150271e+01 -1.31240016e+00 1.20231820e-01 3.96680111e-01 + 3.96680111e-01 7.18313310e-01 1.23587999e+00 1.23587999e+00 + 2.58566144e+00 2.58566144e+00 2.58566144e+00 2.75672234e+00 + 3.19254638e+00 3.19254638e+00 6.99386551e+00 6.99386551e+00 + 6.99386551e+00 8.14337807e+00 8.14337807e+00 9.09559170e+00 + 1.89349434e+01 1.89349434e+01 1.89349434e+01 2.14067473e+01 + 2.14067473e+01 2.79612566e+01 6.07380386e+01 6.07380386e+01 + 8.06659355e+01 1.80895334e+02 1.80895334e+02 2.18436999e+02 + 2.45492629e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02 + 5.56231038e+02 5.81988392e+02 2.06748766e+03] +alpha-B1g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +alpha-B2g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +alpha-B3g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96500007 2.83711035 6.13285267 6.13285267 7.29286657 + 16.11192669 16.11192669 18.94621101 71.55592539 291.21676272] +alpha-B1u nocc = 1 HOMO = -0.426740280287007 LUMO = 0.108315279095399 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +alpha-B2u nocc = 1 HOMO = -0.426740280287064 LUMO = 0.1083152790953 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +alpha-B3u nocc = 1 HOMO = -0.426740280287013 LUMO = 0.108315279095326 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +beta-Ag nocc = 2 HOMO = -1.31240015617439 LUMO = 0.120231820203813 + mo_energy = [-2.08150271e+01 -1.31240016e+00 1.20231820e-01 3.96680111e-01 + 3.96680111e-01 7.18313310e-01 1.23587999e+00 1.23587999e+00 + 2.58566144e+00 2.58566144e+00 2.58566144e+00 2.75672234e+00 + 3.19254638e+00 3.19254638e+00 6.99386551e+00 6.99386551e+00 + 6.99386551e+00 8.14337807e+00 8.14337807e+00 9.09559170e+00 + 1.89349434e+01 1.89349434e+01 1.89349434e+01 2.14067473e+01 + 2.14067473e+01 2.79612566e+01 6.07380386e+01 6.07380386e+01 + 8.06659355e+01 1.80895334e+02 1.80895334e+02 2.18436999e+02 + 2.45492629e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02 + 5.56231038e+02 5.81988392e+02 2.06748766e+03] +beta-B1g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +beta-B2g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +beta-B3g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96500007 2.83711035 6.13285267 6.13285267 7.29286657 + 16.11192669 16.11192669 18.94621101 71.55592539 291.21676272] +beta-B1u nocc = 0 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +beta-B2u nocc = 0 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +beta-B3u nocc = 0 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +multiplicity = 3.75 2S+1 = 4 +E1 = -96.46723157151473 Ecoul = 22.253317100426734 +cycle= 1 E= -74.213914471088 delta_E= 0.0835 |g|= 0.546 |ddm|= 0.606 + CPU time for cycle= 1 1.22 sec, wall time 0.50 sec +diis-norm(errvec)=0.771932 +diis-c [-0.59587903 1. ] +alpha HOMO (B1u) = -1.46985415816013 LUMO (Ag) = -0.163142009938001 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.23482569552104 LUMO = -0.163142009938001 + mo_energy = [-2.19014797e+01 -2.23482570e+00 -1.63142010e-01 9.77734895e-02 + 9.77734895e-02 3.11142519e-01 7.49727282e-01 7.49727282e-01 + 2.13388899e+00 2.15563640e+00 2.15563640e+00 2.15563640e+00 + 2.52660606e+00 2.52660606e+00 6.36407315e+00 6.36407315e+00 + 6.36407315e+00 7.31829522e+00 7.31829522e+00 8.27035254e+00 + 1.80849757e+01 1.80849757e+01 1.80849757e+01 2.04591532e+01 + 2.04591532e+01 2.70037982e+01 5.97156720e+01 5.97156720e+01 + 7.96430014e+01 1.79842617e+02 1.79842617e+02 2.17387426e+02 + 2.44432796e+02 2.44432796e+02 2.44432796e+02 5.55168578e+02 + 5.55168578e+02 5.80928377e+02 2.06642567e+03] +alpha-B1g nocc = 0 + mo_energy = [9.77734895e-02 7.49727282e-01 2.15563640e+00 2.15563640e+00 + 2.52660606e+00 6.36407315e+00 6.36407315e+00 7.31829522e+00 + 1.80849757e+01 1.80849757e+01 2.04591532e+01 5.97156720e+01 + 1.79842617e+02 2.44432796e+02 2.44432796e+02 5.55168578e+02] +alpha-B2g nocc = 0 + mo_energy = [9.77734895e-02 7.49727282e-01 2.15563640e+00 2.15563640e+00 + 2.52660606e+00 6.36407315e+00 6.36407315e+00 7.31829522e+00 + 1.80849757e+01 1.80849757e+01 2.04591532e+01 5.97156720e+01 + 1.79842617e+02 2.44432796e+02 2.44432796e+02 5.55168578e+02] +alpha-B3g nocc = 0 + mo_energy = [9.77734895e-02 7.49727282e-01 2.15563640e+00 2.15563640e+00 + 2.52660606e+00 6.36407315e+00 6.36407315e+00 7.31829522e+00 + 1.80849757e+01 1.80849757e+01 2.04591532e+01 5.97156720e+01 + 1.79842617e+02 2.44432796e+02 2.44432796e+02 5.55168578e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.63375958 2.31716682 5.59252054 5.59252054 6.56675418 + 15.36401967 15.36401967 18.04333167 70.52213433 290.15605402] +alpha-B1u nocc = 1 HOMO = -1.46985415816013 LUMO = -0.102377580697592 + mo_energy = [-1.46985416e+00 -1.02377581e-01 1.48367546e-01 6.33759583e-01 + 6.33759583e-01 1.06846339e+00 2.31716682e+00 2.31716682e+00 + 3.94117780e+00 5.59252054e+00 5.59252054e+00 5.59252054e+00 + 6.56675418e+00 6.56675418e+00 1.22688981e+01 1.53640197e+01 + 1.53640197e+01 1.53640197e+01 1.80433317e+01 1.80433317e+01 + 3.66927685e+01 7.05221343e+01 7.05221343e+01 1.05908279e+02 + 2.90156054e+02 2.90156054e+02 2.97083786e+02 8.35801630e+02] +alpha-B2u nocc = 1 HOMO = -1.46985415816019 LUMO = -0.102377580697676 + mo_energy = [-1.46985416e+00 -1.02377581e-01 1.48367546e-01 6.33759583e-01 + 6.33759583e-01 1.06846339e+00 2.31716682e+00 2.31716682e+00 + 3.94117780e+00 5.59252054e+00 5.59252054e+00 5.59252054e+00 + 6.56675418e+00 6.56675418e+00 1.22688981e+01 1.53640197e+01 + 1.53640197e+01 1.53640197e+01 1.80433317e+01 1.80433317e+01 + 3.66927685e+01 7.05221343e+01 7.05221343e+01 1.05908279e+02 + 2.90156054e+02 2.90156054e+02 2.97083786e+02 8.35801630e+02] +alpha-B3u nocc = 1 HOMO = -1.46985415816015 LUMO = -0.102377580697601 + mo_energy = [-1.46985416e+00 -1.02377581e-01 1.48367546e-01 6.33759583e-01 + 6.33759583e-01 1.06846339e+00 2.31716682e+00 2.31716682e+00 + 3.94117780e+00 5.59252054e+00 5.59252054e+00 5.59252054e+00 + 6.56675418e+00 6.56675418e+00 1.22688981e+01 1.53640197e+01 + 1.53640197e+01 1.53640197e+01 1.80433317e+01 1.80433317e+01 + 3.66927685e+01 7.05221343e+01 7.05221343e+01 1.05908279e+02 + 2.90156054e+02 2.90156054e+02 2.97083786e+02 8.35801630e+02] +beta-Ag nocc = 2 HOMO = -1.76967723760953 LUMO = -0.135955240027486 + mo_energy = [-2.18050993e+01 -1.76967724e+00 -1.35955240e-01 1.23430169e-01 + 1.23430169e-01 3.62832914e-01 8.44189976e-01 8.44189976e-01 + 2.17564405e+00 2.17564405e+00 2.17564405e+00 2.22293490e+00 + 2.66642687e+00 2.66642687e+00 6.41434691e+00 6.41434691e+00 + 6.41434691e+00 7.44984256e+00 7.44984256e+00 8.36122607e+00 + 1.81545530e+01 1.81545530e+01 1.81545530e+01 2.05484580e+01 + 2.05484580e+01 2.70620377e+01 5.97591346e+01 5.97591346e+01 + 7.96701088e+01 1.79857787e+02 1.79857787e+02 2.17397956e+02 + 2.44447470e+02 2.44447470e+02 2.44447470e+02 5.55172576e+02 + 5.55172576e+02 5.80931874e+02 2.06642686e+03] +beta-B1g nocc = 0 + mo_energy = [1.23430169e-01 8.44189976e-01 2.17564405e+00 2.17564405e+00 + 2.66642687e+00 6.41434691e+00 6.41434691e+00 7.44984256e+00 + 1.81545530e+01 1.81545530e+01 2.05484580e+01 5.97591346e+01 + 1.79857787e+02 2.44447470e+02 2.44447470e+02 5.55172576e+02] +beta-B2g nocc = 0 + mo_energy = [1.23430169e-01 8.44189976e-01 2.17564405e+00 2.17564405e+00 + 2.66642687e+00 6.41434691e+00 6.41434691e+00 7.44984256e+00 + 1.81545530e+01 1.81545530e+01 2.05484580e+01 5.97591346e+01 + 1.79857787e+02 2.44447470e+02 2.44447470e+02 5.55172576e+02] +beta-B3g nocc = 0 + mo_energy = [1.23430169e-01 8.44189976e-01 2.17564405e+00 2.17564405e+00 + 2.66642687e+00 6.41434691e+00 6.41434691e+00 7.44984256e+00 + 1.81545530e+01 1.81545530e+01 2.05484580e+01 5.97591346e+01 + 1.79857787e+02 2.44447470e+02 2.44447470e+02 5.55172576e+02] +beta-Au nocc = 0 + mo_energy = [ 0.64780117 2.37135544 5.61874572 5.61874572 6.65747226 + 15.4108626 15.4108626 18.13145877 70.56634919 290.16634767] +beta-B1u nocc = 0 + mo_energy = [-5.83154566e-01 -8.57252136e-02 1.95512398e-01 6.47801167e-01 + 6.47801167e-01 1.16634769e+00 2.37135544e+00 2.37135544e+00 + 4.05686068e+00 5.61874572e+00 5.61874572e+00 5.61874572e+00 + 6.65747226e+00 6.65747226e+00 1.23602496e+01 1.54108626e+01 + 1.54108626e+01 1.54108626e+01 1.81314588e+01 1.81314588e+01 + 3.67444385e+01 7.05663492e+01 7.05663492e+01 1.05930394e+02 + 2.90166348e+02 2.90166348e+02 2.97091513e+02 8.35803868e+02] +beta-B2u nocc = 0 + mo_energy = [-5.83154566e-01 -8.57252136e-02 1.95512398e-01 6.47801167e-01 + 6.47801167e-01 1.16634769e+00 2.37135544e+00 2.37135544e+00 + 4.05686068e+00 5.61874572e+00 5.61874572e+00 5.61874572e+00 + 6.65747226e+00 6.65747226e+00 1.23602496e+01 1.54108626e+01 + 1.54108626e+01 1.54108626e+01 1.81314588e+01 1.81314588e+01 + 3.67444385e+01 7.05663492e+01 7.05663492e+01 1.05930394e+02 + 2.90166348e+02 2.90166348e+02 2.97091513e+02 8.35803868e+02] +beta-B3u nocc = 0 + mo_energy = [-5.83154566e-01 -8.57252136e-02 1.95512398e-01 6.47801167e-01 + 6.47801167e-01 1.16634769e+00 2.37135544e+00 2.37135544e+00 + 4.05686068e+00 5.61874572e+00 5.61874572e+00 5.61874572e+00 + 6.65747226e+00 6.65747226e+00 1.23602496e+01 1.54108626e+01 + 1.54108626e+01 1.54108626e+01 1.81314588e+01 1.81314588e+01 + 3.67444385e+01 7.05663492e+01 7.05663492e+01 1.05930394e+02 + 2.90166348e+02 2.90166348e+02 2.97091513e+02 8.35803868e+02] +multiplicity = 3.7504024 2S+1 = 4.0002012 +E1 = -98.57924440286688 Ecoul = 24.209131829960857 +cycle= 2 E= -74.370112572906 delta_E= -0.156 |g|= 0.15 |ddm|= 0.397 + CPU time for cycle= 2 1.21 sec, wall time 0.44 sec +diis-norm(errvec)=0.212403 +diis-c [-0.03609362 0.11264842 0.88735158] +alpha HOMO (B1u) = -1.33414466604187 LUMO (Ag) = -0.142543886424922 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07925059955286 LUMO = -0.142543886424922 + mo_energy = [-2.14314304e+01 -2.07925060e+00 -1.42543886e-01 1.15697975e-01 + 1.15697975e-01 3.51747063e-01 8.07708626e-01 8.07708626e-01 + 2.18389082e+00 2.18389082e+00 2.18389082e+00 2.24090724e+00 + 2.63431751e+00 2.63431751e+00 6.46639873e+00 6.46639873e+00 + 6.46639873e+00 7.52277460e+00 7.52277460e+00 8.50112474e+00 + 1.83325530e+01 1.83325530e+01 1.83325530e+01 2.07891338e+01 + 2.07891338e+01 2.73664350e+01 6.01498355e+01 6.01498355e+01 + 8.00943099e+01 1.80335609e+02 1.80335609e+02 2.17885863e+02 + 2.44929663e+02 2.44929663e+02 2.44929663e+02 5.55693302e+02 + 5.55693302e+02 5.81453802e+02 2.06696655e+03] +alpha-B1g nocc = 0 + mo_energy = [1.15697975e-01 8.07708626e-01 2.18389082e+00 2.18389082e+00 + 2.63431751e+00 6.46639873e+00 6.46639873e+00 7.52277460e+00 + 1.83325530e+01 1.83325530e+01 2.07891338e+01 6.01498355e+01 + 1.80335609e+02 2.44929663e+02 2.44929663e+02 5.55693302e+02] +alpha-B2g nocc = 0 + mo_energy = [1.15697975e-01 8.07708626e-01 2.18389082e+00 2.18389082e+00 + 2.63431751e+00 6.46639873e+00 6.46639873e+00 7.52277460e+00 + 1.83325530e+01 1.83325530e+01 2.07891338e+01 6.01498355e+01 + 1.80335609e+02 2.44929663e+02 2.44929663e+02 5.55693302e+02] +alpha-B3g nocc = 0 + mo_energy = [1.15697975e-01 8.07708626e-01 2.18389082e+00 2.18389082e+00 + 2.63431751e+00 6.46639873e+00 6.46639873e+00 7.52277460e+00 + 1.83325530e+01 1.83325530e+01 2.07891338e+01 6.01498355e+01 + 1.80335609e+02 2.44929663e+02 2.44929663e+02 5.55693302e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.64733991 2.37725043 5.65199389 5.65199389 6.71742418 + 15.53849466 15.53849466 18.32993465 70.96512039 290.66320521] +alpha-B1u nocc = 1 HOMO = -1.33414466604187 LUMO = -0.0937226780653919 + mo_energy = [-1.33414467e+00 -9.37226781e-02 1.72474095e-01 6.47339905e-01 + 6.47339905e-01 1.14081560e+00 2.37725043e+00 2.37725043e+00 + 4.10944909e+00 5.65199389e+00 5.65199389e+00 5.65199389e+00 + 6.71742418e+00 6.71742418e+00 1.25618567e+01 1.55384947e+01 + 1.55384947e+01 1.55384947e+01 1.83299347e+01 1.83299347e+01 + 3.70971536e+01 7.09651204e+01 7.09651204e+01 1.06381489e+02 + 2.90663205e+02 2.90663205e+02 2.97594580e+02 8.36334756e+02] +alpha-B2u nocc = 1 HOMO = -1.33414466604195 LUMO = -0.0937226780654153 + mo_energy = [-1.33414467e+00 -9.37226781e-02 1.72474095e-01 6.47339905e-01 + 6.47339905e-01 1.14081560e+00 2.37725043e+00 2.37725043e+00 + 4.10944909e+00 5.65199389e+00 5.65199389e+00 5.65199389e+00 + 6.71742418e+00 6.71742418e+00 1.25618567e+01 1.55384947e+01 + 1.55384947e+01 1.55384947e+01 1.83299347e+01 1.83299347e+01 + 3.70971536e+01 7.09651204e+01 7.09651204e+01 1.06381489e+02 + 2.90663205e+02 2.90663205e+02 2.97594580e+02 8.36334756e+02] +alpha-B3u nocc = 1 HOMO = -1.33414466604201 LUMO = -0.0937226780654076 + mo_energy = [-1.33414467e+00 -9.37226781e-02 1.72474095e-01 6.47339905e-01 + 6.47339905e-01 1.14081560e+00 2.37725043e+00 2.37725043e+00 + 4.10944909e+00 5.65199389e+00 5.65199389e+00 5.65199389e+00 + 6.71742418e+00 6.71742418e+00 1.25618567e+01 1.55384947e+01 + 1.55384947e+01 1.55384947e+01 1.83299347e+01 1.83299347e+01 + 3.70971536e+01 7.09651204e+01 7.09651204e+01 1.06381489e+02 + 2.90663205e+02 2.90663205e+02 2.97594580e+02 8.36334756e+02] +beta-Ag nocc = 2 HOMO = -1.56651858365017 LUMO = -0.125658806354119 + mo_energy = [-2.13063422e+01 -1.56651858e+00 -1.25658806e-01 1.29385016e-01 + 1.29385016e-01 4.00694180e-01 8.87504538e-01 8.87504538e-01 + 2.19684219e+00 2.19684219e+00 2.19684219e+00 2.34491015e+00 + 2.79283369e+00 2.79283369e+00 6.51581823e+00 6.51581823e+00 + 6.51581823e+00 7.68857464e+00 7.68857464e+00 8.61469570e+00 + 1.84166332e+01 1.84166332e+01 1.84166332e+01 2.09049142e+01 + 2.09049142e+01 2.74409108e+01 6.02070167e+01 6.02070167e+01 + 8.01290644e+01 1.80355478e+02 1.80355478e+02 2.17899048e+02 + 2.44949247e+02 2.44949247e+02 2.44949247e+02 5.55698224e+02 + 5.55698224e+02 5.81457845e+02 2.06696771e+03] +beta-B1g nocc = 0 + mo_energy = [1.29385016e-01 8.87504538e-01 2.19684219e+00 2.19684219e+00 + 2.79283369e+00 6.51581823e+00 6.51581823e+00 7.68857464e+00 + 1.84166332e+01 1.84166332e+01 2.09049142e+01 6.02070167e+01 + 1.80355478e+02 2.44949247e+02 2.44949247e+02 5.55698224e+02] +beta-B2g nocc = 0 + mo_energy = [1.29385016e-01 8.87504538e-01 2.19684219e+00 2.19684219e+00 + 2.79283369e+00 6.51581823e+00 6.51581823e+00 7.68857464e+00 + 1.84166332e+01 1.84166332e+01 2.09049142e+01 6.02070167e+01 + 1.80355478e+02 2.44949247e+02 2.44949247e+02 5.55698224e+02] +beta-B3g nocc = 0 + mo_energy = [1.29385016e-01 8.87504538e-01 2.19684219e+00 2.19684219e+00 + 2.79283369e+00 6.51581823e+00 6.51581823e+00 7.68857464e+00 + 1.84166332e+01 1.84166332e+01 2.09049142e+01 6.02070167e+01 + 1.80355478e+02 2.44949247e+02 2.44949247e+02 5.55698224e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65469173 2.42336988 5.67320084 5.67320084 6.81929228 + 15.59044127 15.59044127 18.44104908 71.0235318 290.67676302] +beta-B1u nocc = 0 + mo_energy = [-3.99112690e-01 -7.42821096e-02 2.34745788e-01 6.54691734e-01 + 6.54691734e-01 1.26860833e+00 2.42336988e+00 2.42336988e+00 + 4.25761987e+00 5.67320084e+00 5.67320084e+00 5.67320084e+00 + 6.81929228e+00 6.81929228e+00 1.26791908e+01 1.55904413e+01 + 1.55904413e+01 1.55904413e+01 1.84410491e+01 1.84410491e+01 + 3.71642974e+01 7.10235318e+01 7.10235318e+01 1.06410106e+02 + 2.90676763e+02 2.90676763e+02 2.97604233e+02 8.36337244e+02] +beta-B2u nocc = 0 + mo_energy = [-3.99112690e-01 -7.42821096e-02 2.34745788e-01 6.54691734e-01 + 6.54691734e-01 1.26860833e+00 2.42336988e+00 2.42336988e+00 + 4.25761987e+00 5.67320084e+00 5.67320084e+00 5.67320084e+00 + 6.81929228e+00 6.81929228e+00 1.26791908e+01 1.55904413e+01 + 1.55904413e+01 1.55904413e+01 1.84410491e+01 1.84410491e+01 + 3.71642974e+01 7.10235318e+01 7.10235318e+01 1.06410106e+02 + 2.90676763e+02 2.90676763e+02 2.97604233e+02 8.36337244e+02] +beta-B3u nocc = 0 + mo_energy = [-3.99112690e-01 -7.42821096e-02 2.34745788e-01 6.54691734e-01 + 6.54691734e-01 1.26860833e+00 2.42336988e+00 2.42336988e+00 + 4.25761987e+00 5.67320084e+00 5.67320084e+00 5.67320084e+00 + 6.81929228e+00 6.81929228e+00 1.26791908e+01 1.55904413e+01 + 1.55904413e+01 1.55904413e+01 1.84410491e+01 1.84410491e+01 + 3.71642974e+01 7.10235318e+01 7.10235318e+01 1.06410106e+02 + 2.90676763e+02 2.90676763e+02 2.97604233e+02 8.36337244e+02] +multiplicity = 3.7526558 2S+1 = 4.0013277 +E1 = -98.44603053450285 Ecoul = 24.069895792216982 +cycle= 3 E= -74.3761347422859 delta_E= -0.00602 |g|= 0.0346 |ddm|= 0.132 + CPU time for cycle= 3 1.22 sec, wall time 0.42 sec +diis-norm(errvec)=0.0489912 +diis-c [-9.63654611e-04 -3.45619714e-02 -2.16956929e-01 1.25151890e+00] +alpha HOMO (B3u) = -1.32862931768979 LUMO (Ag) = -0.138961286981747 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.06915969412677 LUMO = -0.138961286981747 + mo_energy = [-2.14080491e+01 -2.06915969e+00 -1.38961287e-01 1.19365788e-01 + 1.19365788e-01 3.57774229e-01 8.16488821e-01 8.16488821e-01 + 2.18972351e+00 2.18972351e+00 2.18972351e+00 2.25263617e+00 + 2.64496106e+00 2.64496106e+00 6.48095124e+00 6.48095124e+00 + 6.48095124e+00 7.54102680e+00 7.54102680e+00 8.52125450e+00 + 1.83560608e+01 1.83560608e+01 1.83560608e+01 2.08142563e+01 + 2.08142563e+01 2.73915501e+01 6.01769512e+01 6.01769512e+01 + 8.01189993e+01 1.80359098e+02 1.80359098e+02 2.17906335e+02 + 2.44955488e+02 2.44955488e+02 2.44955488e+02 5.55709070e+02 + 5.55709070e+02 5.81467876e+02 2.06697378e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19365788e-01 8.16488821e-01 2.18972351e+00 2.18972351e+00 + 2.64496106e+00 6.48095124e+00 6.48095124e+00 7.54102680e+00 + 1.83560608e+01 1.83560608e+01 2.08142563e+01 6.01769512e+01 + 1.80359098e+02 2.44955488e+02 2.44955488e+02 5.55709070e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19365788e-01 8.16488821e-01 2.18972351e+00 2.18972351e+00 + 2.64496106e+00 6.48095124e+00 6.48095124e+00 7.54102680e+00 + 1.83560608e+01 1.83560608e+01 2.08142563e+01 6.01769512e+01 + 1.80359098e+02 2.44955488e+02 2.44955488e+02 5.55709070e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19365788e-01 8.16488821e-01 2.18972351e+00 2.18972351e+00 + 2.64496106e+00 6.48095124e+00 6.48095124e+00 7.54102680e+00 + 1.83560608e+01 1.83560608e+01 2.08142563e+01 6.01769512e+01 + 1.80359098e+02 2.44955488e+02 2.44955488e+02 5.55709070e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.650385 2.38703849 5.66258334 5.66258334 6.7342 + 15.55907481 15.55907481 18.35408141 70.99331756 290.68549762] +alpha-B1u nocc = 1 HOMO = -1.32862931768982 LUMO = -0.0925673008097268 + mo_energy = [-1.32862932e+00 -9.25673008e-02 1.75558786e-01 6.50385004e-01 + 6.50385004e-01 1.14860786e+00 2.38703849e+00 2.38703849e+00 + 4.12458040e+00 5.66258334e+00 5.66258334e+00 5.66258334e+00 + 6.73420000e+00 6.73420000e+00 1.25840323e+01 1.55590748e+01 + 1.55590748e+01 1.55590748e+01 1.83540814e+01 1.83540814e+01 + 3.71228221e+01 7.09933176e+01 7.09933176e+01 1.06405615e+02 + 2.90685498e+02 2.90685498e+02 2.97613452e+02 8.36346670e+02] +alpha-B2u nocc = 1 HOMO = -1.32862931768983 LUMO = -0.0925673008097133 + mo_energy = [-1.32862932e+00 -9.25673008e-02 1.75558786e-01 6.50385004e-01 + 6.50385004e-01 1.14860786e+00 2.38703849e+00 2.38703849e+00 + 4.12458040e+00 5.66258334e+00 5.66258334e+00 5.66258334e+00 + 6.73420000e+00 6.73420000e+00 1.25840323e+01 1.55590748e+01 + 1.55590748e+01 1.55590748e+01 1.83540814e+01 1.83540814e+01 + 3.71228221e+01 7.09933176e+01 7.09933176e+01 1.06405615e+02 + 2.90685498e+02 2.90685498e+02 2.97613452e+02 8.36346670e+02] +alpha-B3u nocc = 1 HOMO = -1.32862931768979 LUMO = -0.0925673008097151 + mo_energy = [-1.32862932e+00 -9.25673008e-02 1.75558786e-01 6.50385004e-01 + 6.50385004e-01 1.14860786e+00 2.38703849e+00 2.38703849e+00 + 4.12458040e+00 5.66258334e+00 5.66258334e+00 5.66258334e+00 + 6.73420000e+00 6.73420000e+00 1.25840323e+01 1.55590748e+01 + 1.55590748e+01 1.55590748e+01 1.83540814e+01 1.83540814e+01 + 3.71228221e+01 7.09933176e+01 7.09933176e+01 1.06405615e+02 + 2.90685498e+02 2.90685498e+02 2.97613452e+02 8.36346670e+02] +beta-Ag nocc = 2 HOMO = -1.53320064022423 LUMO = -0.123432141420255 + mo_energy = [-2.12786334e+01 -1.53320064e+00 -1.23432141e-01 1.30153665e-01 + 1.30153665e-01 4.08491218e-01 8.93139283e-01 8.93139283e-01 + 2.20069551e+00 2.20069551e+00 2.20069551e+00 2.36404468e+00 + 2.80946545e+00 2.80946545e+00 6.53074588e+00 6.53074588e+00 + 6.53074588e+00 7.71455457e+00 7.71455457e+00 8.64219053e+00 + 1.84442067e+01 1.84442067e+01 1.84442067e+01 2.09342428e+01 + 2.09342428e+01 2.74702731e+01 6.02357905e+01 6.02357905e+01 + 8.01557559e+01 1.80379693e+02 1.80379693e+02 2.17920553e+02 + 2.44975452e+02 2.44975452e+02 2.44975452e+02 5.55714467e+02 + 5.55714467e+02 5.81472551e+02 2.06697531e+03] +beta-B1g nocc = 0 + mo_energy = [1.30153665e-01 8.93139283e-01 2.20069551e+00 2.20069551e+00 + 2.80946545e+00 6.53074588e+00 6.53074588e+00 7.71455457e+00 + 1.84442067e+01 1.84442067e+01 2.09342428e+01 6.02357905e+01 + 1.80379693e+02 2.44975452e+02 2.44975452e+02 5.55714467e+02] +beta-B2g nocc = 0 + mo_energy = [1.30153665e-01 8.93139283e-01 2.20069551e+00 2.20069551e+00 + 2.80946545e+00 6.53074588e+00 6.53074588e+00 7.71455457e+00 + 1.84442067e+01 1.84442067e+01 2.09342428e+01 6.02357905e+01 + 1.80379693e+02 2.44975452e+02 2.44975452e+02 5.55714467e+02] +beta-B3g nocc = 0 + mo_energy = [1.30153665e-01 8.93139283e-01 2.20069551e+00 2.20069551e+00 + 2.80946545e+00 6.53074588e+00 6.53074588e+00 7.71455457e+00 + 1.84442067e+01 1.84442067e+01 2.09342428e+01 6.02357905e+01 + 1.80379693e+02 2.44975452e+02 2.44975452e+02 5.55714467e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65587976 2.43135831 5.68253548 5.68253548 6.8400457 + 15.6129539 15.6129539 18.47034462 71.05335139 290.69948271] +beta-B1u nocc = 0 + mo_energy = [-3.81202260e-01 -7.24950685e-02 2.40374558e-01 6.55879765e-01 + 6.55879765e-01 1.28064948e+00 2.43135831e+00 2.43135831e+00 + 4.27733482e+00 5.68253548e+00 5.68253548e+00 5.68253548e+00 + 6.84004570e+00 6.84004570e+00 1.27058696e+01 1.56129539e+01 + 1.56129539e+01 1.56129539e+01 1.84703446e+01 1.84703446e+01 + 3.71928215e+01 7.10533514e+01 7.10533514e+01 1.06435656e+02 + 2.90699483e+02 2.90699483e+02 2.97623896e+02 8.36349659e+02] +beta-B2u nocc = 0 + mo_energy = [-3.81202260e-01 -7.24950685e-02 2.40374558e-01 6.55879765e-01 + 6.55879765e-01 1.28064948e+00 2.43135831e+00 2.43135831e+00 + 4.27733482e+00 5.68253548e+00 5.68253548e+00 5.68253548e+00 + 6.84004570e+00 6.84004570e+00 1.27058696e+01 1.56129539e+01 + 1.56129539e+01 1.56129539e+01 1.84703446e+01 1.84703446e+01 + 3.71928215e+01 7.10533514e+01 7.10533514e+01 1.06435656e+02 + 2.90699483e+02 2.90699483e+02 2.97623896e+02 8.36349659e+02] +beta-B3u nocc = 0 + mo_energy = [-3.81202260e-01 -7.24950685e-02 2.40374558e-01 6.55879765e-01 + 6.55879765e-01 1.28064948e+00 2.43135831e+00 2.43135831e+00 + 4.27733482e+00 5.68253548e+00 5.68253548e+00 5.68253548e+00 + 6.84004570e+00 6.84004570e+00 1.27058696e+01 1.56129539e+01 + 1.56129539e+01 1.56129539e+01 1.84703446e+01 1.84703446e+01 + 3.71928215e+01 7.10533514e+01 7.10533514e+01 1.06435656e+02 + 2.90699483e+02 2.90699483e+02 2.97623896e+02 8.36349659e+02] +multiplicity = 3.7548513 2S+1 = 4.0024249 +E1 = -98.4635797027967 Ecoul = 24.086627292816225 +cycle= 4 E= -74.3769524099805 delta_E= -0.000818 |g|= 0.00671 |ddm|= 0.0367 + CPU time for cycle= 4 1.22 sec, wall time 0.39 sec +diis-norm(errvec)=0.00949356 +diis-c [-2.46992048e-05 2.10073792e-03 4.23841477e-02 -3.30134530e-01 + 1.28564964e+00] +alpha HOMO (B2u) = -1.33065378481984 LUMO (Ag) = -0.139190329541033 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07136710777703 LUMO = -0.139190329541033 + mo_energy = [-2.14108093e+01 -2.07136711e+00 -1.39190330e-01 1.19336095e-01 + 1.19336095e-01 3.57333351e-01 8.16323186e-01 8.16323186e-01 + 2.18950997e+00 2.18950997e+00 2.18950997e+00 2.25133667e+00 + 2.64363642e+00 2.64363642e+00 6.47990164e+00 6.47990164e+00 + 6.47990164e+00 7.53872337e+00 7.53872337e+00 8.51905625e+00 + 1.83537571e+01 1.83537571e+01 1.83537571e+01 2.08119817e+01 + 2.08119817e+01 2.73892914e+01 6.01752926e+01 6.01752926e+01 + 8.01171599e+01 1.80357806e+02 1.80357806e+02 2.17904831e+02 + 2.44954372e+02 2.44954372e+02 2.44954372e+02 5.55707826e+02 + 5.55707826e+02 5.81466516e+02 2.06697248e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19336095e-01 8.16323186e-01 2.18950997e+00 2.18950997e+00 + 2.64363642e+00 6.47990164e+00 6.47990164e+00 7.53872337e+00 + 1.83537571e+01 1.83537571e+01 2.08119817e+01 6.01752926e+01 + 1.80357806e+02 2.44954372e+02 2.44954372e+02 5.55707826e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19336095e-01 8.16323186e-01 2.18950997e+00 2.18950997e+00 + 2.64363642e+00 6.47990164e+00 6.47990164e+00 7.53872337e+00 + 1.83537571e+01 1.83537571e+01 2.08119817e+01 6.01752926e+01 + 1.80357806e+02 2.44954372e+02 2.44954372e+02 5.55707826e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19336095e-01 8.16323186e-01 2.18950997e+00 2.18950997e+00 + 2.64363642e+00 6.47990164e+00 6.47990164e+00 7.53872337e+00 + 1.83537571e+01 1.83537571e+01 2.08119817e+01 6.01752926e+01 + 1.80357806e+02 2.44954372e+02 2.44954372e+02 5.55707826e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65030798 2.3866173 5.66199776 5.66199776 6.73254428 + 15.55727512 15.55727512 18.35165191 70.99166984 290.68435218] +alpha-B1u nocc = 1 HOMO = -1.33065378481985 LUMO = -0.092787345150599 + mo_energy = [-1.33065378e+00 -9.27873452e-02 1.75052314e-01 6.50307978e-01 + 6.50307978e-01 1.14757381e+00 2.38661730e+00 2.38661730e+00 + 4.12282507e+00 5.66199776e+00 5.66199776e+00 5.66199776e+00 + 6.73254428e+00 6.73254428e+00 1.25819381e+01 1.55572751e+01 + 1.55572751e+01 1.55572751e+01 1.83516519e+01 1.83516519e+01 + 3.71209114e+01 7.09916698e+01 7.09916698e+01 1.06404035e+02 + 2.90684352e+02 2.90684352e+02 2.97612073e+02 8.36345363e+02] +alpha-B2u nocc = 1 HOMO = -1.33065378481984 LUMO = -0.0927873451505469 + mo_energy = [-1.33065378e+00 -9.27873452e-02 1.75052314e-01 6.50307978e-01 + 6.50307978e-01 1.14757381e+00 2.38661730e+00 2.38661730e+00 + 4.12282507e+00 5.66199776e+00 5.66199776e+00 5.66199776e+00 + 6.73254428e+00 6.73254428e+00 1.25819381e+01 1.55572751e+01 + 1.55572751e+01 1.55572751e+01 1.83516519e+01 1.83516519e+01 + 3.71209114e+01 7.09916698e+01 7.09916698e+01 1.06404035e+02 + 2.90684352e+02 2.90684352e+02 2.97612073e+02 8.36345363e+02] +alpha-B3u nocc = 1 HOMO = -1.33065378481985 LUMO = -0.0927873451506082 + mo_energy = [-1.33065378e+00 -9.27873452e-02 1.75052314e-01 6.50307978e-01 + 6.50307978e-01 1.14757381e+00 2.38661730e+00 2.38661730e+00 + 4.12282507e+00 5.66199776e+00 5.66199776e+00 5.66199776e+00 + 6.73254428e+00 6.73254428e+00 1.25819381e+01 1.55572751e+01 + 1.55572751e+01 1.55572751e+01 1.83516519e+01 1.83516519e+01 + 3.71209114e+01 7.09916698e+01 7.09916698e+01 1.06404035e+02 + 2.90684352e+02 2.90684352e+02 2.97612073e+02 8.36345363e+02] +beta-Ag nocc = 2 HOMO = -1.53091447158907 LUMO = -0.123295211544393 + mo_energy = [-2.12784410e+01 -1.53091447e+00 -1.23295212e-01 1.29944836e-01 + 1.29944836e-01 4.08820721e-01 8.92252477e-01 8.92252477e-01 + 2.20021074e+00 2.20021074e+00 2.20021074e+00 2.36422590e+00 + 2.80851122e+00 2.80851122e+00 6.52950554e+00 6.52950554e+00 + 6.52950554e+00 7.71345067e+00 7.71345067e+00 8.64169717e+00 + 1.84424812e+01 1.84424812e+01 1.84424812e+01 2.09328136e+01 + 2.09328136e+01 2.74694061e+01 6.02345568e+01 6.02345568e+01 + 8.01549519e+01 1.80378794e+02 1.80378794e+02 2.17919825e+02 + 2.44974488e+02 2.44974488e+02 2.44974488e+02 5.55713642e+02 + 5.55713642e+02 5.81471773e+02 2.06697438e+03] +beta-B1g nocc = 0 + mo_energy = [1.29944836e-01 8.92252477e-01 2.20021074e+00 2.20021074e+00 + 2.80851122e+00 6.52950554e+00 6.52950554e+00 7.71345067e+00 + 1.84424812e+01 1.84424812e+01 2.09328136e+01 6.02345568e+01 + 1.80378794e+02 2.44974488e+02 2.44974488e+02 5.55713642e+02] +beta-B2g nocc = 0 + mo_energy = [1.29944836e-01 8.92252477e-01 2.20021074e+00 2.20021074e+00 + 2.80851122e+00 6.52950554e+00 6.52950554e+00 7.71345067e+00 + 1.84424812e+01 1.84424812e+01 2.09328136e+01 6.02345568e+01 + 1.80378794e+02 2.44974488e+02 2.44974488e+02 5.55713642e+02] +beta-B3g nocc = 0 + mo_energy = [1.29944836e-01 8.92252477e-01 2.20021074e+00 2.20021074e+00 + 2.80851122e+00 6.52950554e+00 6.52950554e+00 7.71345067e+00 + 1.84424812e+01 1.84424812e+01 2.09328136e+01 6.02345568e+01 + 1.80378794e+02 2.44974488e+02 2.44974488e+02 5.55713642e+02] +beta-Au nocc = 0 + mo_energy = [ 0.6556608 2.4304444 5.68165507 5.68165507 6.83870297 + 15.61129985 15.61129985 18.46880126 71.0520845 290.69859904] +beta-B1u nocc = 0 + mo_energy = [-3.82293721e-01 -7.24982368e-02 2.40337781e-01 6.55660801e-01 + 6.55660801e-01 1.28014087e+00 2.43044440e+00 2.43044440e+00 + 4.27627969e+00 5.68165507e+00 5.68165507e+00 5.68165507e+00 + 6.83870297e+00 6.83870297e+00 1.27046914e+01 1.56112999e+01 + 1.56112999e+01 1.56112999e+01 1.84688013e+01 1.84688013e+01 + 3.71917645e+01 7.10520845e+01 7.10520845e+01 1.06434834e+02 + 2.90698599e+02 2.90698599e+02 2.97623149e+02 8.36348831e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82293721e-01 -7.24982368e-02 2.40337781e-01 6.55660801e-01 + 6.55660801e-01 1.28014087e+00 2.43044440e+00 2.43044440e+00 + 4.27627969e+00 5.68165507e+00 5.68165507e+00 5.68165507e+00 + 6.83870297e+00 6.83870297e+00 1.27046914e+01 1.56112999e+01 + 1.56112999e+01 1.56112999e+01 1.84688013e+01 1.84688013e+01 + 3.71917645e+01 7.10520845e+01 7.10520845e+01 1.06434834e+02 + 2.90698599e+02 2.90698599e+02 2.97623149e+02 8.36348831e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82293721e-01 -7.24982368e-02 2.40337781e-01 6.55660801e-01 + 6.55660801e-01 1.28014087e+00 2.43044440e+00 2.43044440e+00 + 4.27627969e+00 5.68165507e+00 5.68165507e+00 5.68165507e+00 + 6.83870297e+00 6.83870297e+00 1.27046914e+01 1.56112999e+01 + 1.56112999e+01 1.56112999e+01 1.84688013e+01 1.84688013e+01 + 3.71917645e+01 7.10520845e+01 7.10520845e+01 1.06434834e+02 + 2.90698599e+02 2.90698599e+02 2.97623149e+02 8.36348831e+02] +multiplicity = 3.7555009 2S+1 = 4.0027495 +E1 = -98.4705023136533 Ecoul = 24.093520782169634 +cycle= 5 E= -74.3769815314837 delta_E= -2.91e-05 |g|= 0.000709 |ddm|= 0.00652 + CPU time for cycle= 5 1.23 sec, wall time 0.44 sec +diis-norm(errvec)=0.00100198 +diis-c [-1.17324696e-07 2.03340782e-04 -4.43148143e-03 4.03320031e-02 + -2.38843212e-01 1.20273935e+00] +alpha HOMO (B3u) = -1.33079368884839 LUMO (Ag) = -0.139227801550977 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157360085965 LUMO = -0.139227801550977 + mo_energy = [-2.14108535e+01 -2.07157360e+00 -1.39227802e-01 1.19306068e-01 + 1.19306068e-01 3.57270427e-01 8.16301100e-01 8.16301100e-01 + 2.18946011e+00 2.18946011e+00 2.18946011e+00 2.25121972e+00 + 2.64357902e+00 2.64357902e+00 6.47980050e+00 6.47980050e+00 + 6.47980050e+00 7.53860353e+00 7.53860353e+00 8.51893852e+00 + 1.83536767e+01 1.83536767e+01 1.83536767e+01 2.08119866e+01 + 2.08119866e+01 2.73892743e+01 6.01754113e+01 6.01754113e+01 + 8.01172003e+01 1.80357895e+02 1.80357895e+02 2.17904836e+02 + 2.44954525e+02 2.44954525e+02 2.44954525e+02 5.55707779e+02 + 5.55707779e+02 5.81466422e+02 2.06697227e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19306068e-01 8.16301100e-01 2.18946011e+00 2.18946011e+00 + 2.64357902e+00 6.47980050e+00 6.47980050e+00 7.53860353e+00 + 1.83536767e+01 1.83536767e+01 2.08119866e+01 6.01754113e+01 + 1.80357895e+02 2.44954525e+02 2.44954525e+02 5.55707779e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19306068e-01 8.16301100e-01 2.18946011e+00 2.18946011e+00 + 2.64357902e+00 6.47980050e+00 6.47980050e+00 7.53860353e+00 + 1.83536767e+01 1.83536767e+01 2.08119866e+01 6.01754113e+01 + 1.80357895e+02 2.44954525e+02 2.44954525e+02 5.55707779e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19306068e-01 8.16301100e-01 2.18946011e+00 2.18946011e+00 + 2.64357902e+00 6.47980050e+00 6.47980050e+00 7.53860353e+00 + 1.83536767e+01 1.83536767e+01 2.08119866e+01 6.01754113e+01 + 1.80357895e+02 2.44954525e+02 2.44954525e+02 5.55707779e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028197 2.38656161 5.66190558 5.66190558 6.73244303 + 15.55715582 15.55715582 18.35160238 70.99181628 290.6844366 ] +alpha-B1u nocc = 1 HOMO = -1.33079368884844 LUMO = -0.0927899010437508 + mo_energy = [-1.33079369e+00 -9.27899010e-02 1.75030119e-01 6.50281973e-01 + 6.50281973e-01 1.14750612e+00 2.38656161e+00 2.38656161e+00 + 4.12274959e+00 5.66190558e+00 5.66190558e+00 5.66190558e+00 + 6.73244303e+00 6.73244303e+00 1.25819072e+01 1.55571558e+01 + 1.55571558e+01 1.55571558e+01 1.83516024e+01 1.83516024e+01 + 3.71209619e+01 7.09918163e+01 7.09918163e+01 1.06404099e+02 + 2.90684437e+02 2.90684437e+02 2.97612065e+02 8.36345237e+02] +alpha-B2u nocc = 1 HOMO = -1.3307936888484 LUMO = -0.0927899010437394 + mo_energy = [-1.33079369e+00 -9.27899010e-02 1.75030119e-01 6.50281973e-01 + 6.50281973e-01 1.14750612e+00 2.38656161e+00 2.38656161e+00 + 4.12274959e+00 5.66190558e+00 5.66190558e+00 5.66190558e+00 + 6.73244303e+00 6.73244303e+00 1.25819072e+01 1.55571558e+01 + 1.55571558e+01 1.55571558e+01 1.83516024e+01 1.83516024e+01 + 3.71209619e+01 7.09918163e+01 7.09918163e+01 1.06404099e+02 + 2.90684437e+02 2.90684437e+02 2.97612065e+02 8.36345237e+02] +alpha-B3u nocc = 1 HOMO = -1.33079368884839 LUMO = -0.0927899010437736 + mo_energy = [-1.33079369e+00 -9.27899010e-02 1.75030119e-01 6.50281973e-01 + 6.50281973e-01 1.14750612e+00 2.38656161e+00 2.38656161e+00 + 4.12274959e+00 5.66190558e+00 5.66190558e+00 5.66190558e+00 + 6.73244303e+00 6.73244303e+00 1.25819072e+01 1.55571558e+01 + 1.55571558e+01 1.55571558e+01 1.83516024e+01 1.83516024e+01 + 3.71209619e+01 7.09918163e+01 7.09918163e+01 1.06404099e+02 + 2.90684437e+02 2.90684437e+02 2.97612065e+02 8.36345237e+02] +beta-Ag nocc = 2 HOMO = -1.53071640417184 LUMO = -0.123283294609861 + mo_energy = [-2.12781226e+01 -1.53071640e+00 -1.23283295e-01 1.29923199e-01 + 1.29923199e-01 4.08850338e-01 8.92159098e-01 8.92159098e-01 + 2.20014778e+00 2.20014778e+00 2.20014778e+00 2.36427097e+00 + 2.80843085e+00 2.80843085e+00 6.52936375e+00 6.52936375e+00 + 6.52936375e+00 7.71346326e+00 7.71346326e+00 8.64178204e+00 + 1.84424561e+01 1.84424561e+01 1.84424561e+01 2.09329105e+01 + 2.09329105e+01 2.74695644e+01 6.02347127e+01 6.02347127e+01 + 8.01551287e+01 1.80378927e+02 1.80378927e+02 2.17919936e+02 + 2.44974653e+02 2.44974653e+02 2.44974653e+02 5.55713651e+02 + 5.55713651e+02 5.81471762e+02 2.06697422e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923199e-01 8.92159098e-01 2.20014778e+00 2.20014778e+00 + 2.80843085e+00 6.52936375e+00 6.52936375e+00 7.71346326e+00 + 1.84424561e+01 1.84424561e+01 2.09329105e+01 6.02347127e+01 + 1.80378927e+02 2.44974653e+02 2.44974653e+02 5.55713651e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923199e-01 8.92159098e-01 2.20014778e+00 2.20014778e+00 + 2.80843085e+00 6.52936375e+00 6.52936375e+00 7.71346326e+00 + 1.84424561e+01 1.84424561e+01 2.09329105e+01 6.02347127e+01 + 1.80378927e+02 2.44974653e+02 2.44974653e+02 5.55713651e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923199e-01 8.92159098e-01 2.20014778e+00 2.20014778e+00 + 2.80843085e+00 6.52936375e+00 6.52936375e+00 7.71346326e+00 + 1.84424561e+01 1.84424561e+01 2.09329105e+01 6.02347127e+01 + 1.80378927e+02 2.44974653e+02 2.44974653e+02 5.55713651e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563646 2.43033361 5.68153392 5.68153392 6.83860104 + 15.61117916 15.61117916 18.46885341 71.05226693 290.69871165] +beta-B1u nocc = 0 + mo_energy = [-3.82348605e-01 -7.24929948e-02 2.40350426e-01 6.55636463e-01 + 6.55636463e-01 1.28013235e+00 2.43033361e+00 2.43033361e+00 + 4.27626236e+00 5.68153392e+00 5.68153392e+00 5.68153392e+00 + 6.83860104e+00 6.83860104e+00 1.27047392e+01 1.56111792e+01 + 1.56111792e+01 1.56111792e+01 1.84688534e+01 1.84688534e+01 + 3.71919053e+01 7.10522669e+01 7.10522669e+01 1.06434990e+02 + 2.90698712e+02 2.90698712e+02 2.97623227e+02 8.36348774e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82348605e-01 -7.24929948e-02 2.40350426e-01 6.55636463e-01 + 6.55636463e-01 1.28013235e+00 2.43033361e+00 2.43033361e+00 + 4.27626236e+00 5.68153392e+00 5.68153392e+00 5.68153392e+00 + 6.83860104e+00 6.83860104e+00 1.27047392e+01 1.56111792e+01 + 1.56111792e+01 1.56111792e+01 1.84688534e+01 1.84688534e+01 + 3.71919053e+01 7.10522669e+01 7.10522669e+01 1.06434990e+02 + 2.90698712e+02 2.90698712e+02 2.97623227e+02 8.36348774e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82348605e-01 -7.24929948e-02 2.40350426e-01 6.55636463e-01 + 6.55636463e-01 1.28013235e+00 2.43033361e+00 2.43033361e+00 + 4.27626236e+00 5.68153392e+00 5.68153392e+00 5.68153392e+00 + 6.83860104e+00 6.83860104e+00 1.27047392e+01 1.56111792e+01 + 1.56111792e+01 1.56111792e+01 1.84688534e+01 1.84688534e+01 + 3.71919053e+01 7.10522669e+01 7.10522669e+01 1.06434990e+02 + 2.90698712e+02 2.90698712e+02 2.97623227e+02 8.36348774e+02] +multiplicity = 3.7555586 2S+1 = 4.0027783 +E1 = -98.4703775999003 Ecoul = 24.093395833685605 +cycle= 6 E= -74.3769817662147 delta_E= -2.35e-07 |g|= 3.35e-05 |ddm|= 0.000967 + CPU time for cycle= 6 1.21 sec, wall time 0.41 sec +diis-norm(errvec)=4.74318e-05 +diis-c [-4.88786911e-10 -1.73859872e-05 2.76000025e-04 -2.66764415e-03 + 2.05155277e-02 -1.29462715e-01 1.11135622e+00] +alpha HOMO (B2u) = -1.33078925760114 LUMO (Ag) = -0.139228649228944 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157809153475 LUMO = -0.139228649228944 + mo_energy = [-2.14108410e+01 -2.07157809e+00 -1.39228649e-01 1.19304881e-01 + 1.19304881e-01 3.57269137e-01 8.16302521e-01 8.16302521e-01 + 2.18945966e+00 2.18945966e+00 2.18945966e+00 2.25121966e+00 + 2.64358382e+00 2.64358382e+00 6.47980392e+00 6.47980392e+00 + 6.47980392e+00 7.53860939e+00 7.53860939e+00 8.51894241e+00 + 1.83536846e+01 1.83536846e+01 1.83536846e+01 2.08119953e+01 + 2.08119953e+01 2.73892819e+01 6.01754204e+01 6.01754204e+01 + 8.01172107e+01 1.80357907e+02 1.80357907e+02 2.17904852e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304881e-01 8.16302521e-01 2.18945966e+00 2.18945966e+00 + 2.64358382e+00 6.47980392e+00 6.47980392e+00 7.53860939e+00 + 1.83536846e+01 1.83536846e+01 2.08119953e+01 6.01754204e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304881e-01 8.16302521e-01 2.18945966e+00 2.18945966e+00 + 2.64358382e+00 6.47980392e+00 6.47980392e+00 7.53860939e+00 + 1.83536846e+01 1.83536846e+01 2.08119953e+01 6.01754204e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304881e-01 8.16302521e-01 2.18945966e+00 2.18945966e+00 + 2.64358382e+00 6.47980392e+00 6.47980392e+00 7.53860939e+00 + 1.83536846e+01 1.83536846e+01 2.08119953e+01 6.01754204e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028125 2.38656319 5.66190642 5.66190642 6.73244832 + 15.55716193 15.55716193 18.35161033 70.99182467 290.68445006] +alpha-B1u nocc = 1 HOMO = -1.33078925760117 LUMO = -0.0927888465385414 + mo_energy = [-1.33078926e+00 -9.27888465e-02 1.75032092e-01 6.50281253e-01 + 6.50281253e-01 1.14750989e+00 2.38656319e+00 2.38656319e+00 + 4.12275657e+00 5.66190642e+00 5.66190642e+00 5.66190642e+00 + 6.73244832e+00 6.73244832e+00 1.25819154e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516103e+01 1.83516103e+01 + 3.71209714e+01 7.09918247e+01 7.09918247e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078925760114 LUMO = -0.0927888465385648 + mo_energy = [-1.33078926e+00 -9.27888465e-02 1.75032092e-01 6.50281253e-01 + 6.50281253e-01 1.14750989e+00 2.38656319e+00 2.38656319e+00 + 4.12275657e+00 5.66190642e+00 5.66190642e+00 5.66190642e+00 + 6.73244832e+00 6.73244832e+00 1.25819154e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516103e+01 1.83516103e+01 + 3.71209714e+01 7.09918247e+01 7.09918247e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078925760116 LUMO = -0.092788846538525 + mo_energy = [-1.33078926e+00 -9.27888465e-02 1.75032092e-01 6.50281253e-01 + 6.50281253e-01 1.14750989e+00 2.38656319e+00 2.38656319e+00 + 4.12275657e+00 5.66190642e+00 5.66190642e+00 5.66190642e+00 + 6.73244832e+00 6.73244832e+00 1.25819154e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516103e+01 1.83516103e+01 + 3.71209714e+01 7.09918247e+01 7.09918247e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.5307154623998 LUMO = -0.123283297047456 + mo_energy = [-2.12781124e+01 -1.53071546e+00 -1.23283297e-01 1.29923573e-01 + 1.29923573e-01 4.08850520e-01 8.92160102e-01 8.92160102e-01 + 2.20014798e+00 2.20014798e+00 2.20014798e+00 2.36427341e+00 + 2.80843327e+00 2.80843327e+00 6.52936588e+00 6.52936588e+00 + 6.52936588e+00 7.71347003e+00 7.71347003e+00 8.64178865e+00 + 1.84424645e+01 1.84424645e+01 1.84424645e+01 2.09329184e+01 + 2.09329184e+01 2.74695733e+01 6.02347210e+01 6.02347210e+01 + 8.01551396e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974663e+02 2.44974663e+02 2.44974663e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923573e-01 8.92160102e-01 2.20014798e+00 2.20014798e+00 + 2.80843327e+00 6.52936588e+00 6.52936588e+00 7.71347003e+00 + 1.84424645e+01 1.84424645e+01 2.09329184e+01 6.02347210e+01 + 1.80378939e+02 2.44974663e+02 2.44974663e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923573e-01 8.92160102e-01 2.20014798e+00 2.20014798e+00 + 2.80843327e+00 6.52936588e+00 6.52936588e+00 7.71347003e+00 + 1.84424645e+01 1.84424645e+01 2.09329184e+01 6.02347210e+01 + 1.80378939e+02 2.44974663e+02 2.44974663e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923573e-01 8.92160102e-01 2.20014798e+00 2.20014798e+00 + 2.80843327e+00 6.52936588e+00 6.52936588e+00 7.71347003e+00 + 1.84424645e+01 1.84424645e+01 2.09329184e+01 6.02347210e+01 + 1.80378939e+02 2.44974663e+02 2.44974663e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563674 2.4303343 5.68153443 5.68153443 6.83860551 + 15.61118488 15.61118488 18.46886206 71.05227436 290.69872487] +beta-B1u nocc = 0 + mo_energy = [-3.82344516e-01 -7.24927543e-02 2.40351340e-01 6.55636743e-01 + 6.55636743e-01 1.28013497e+00 2.43033430e+00 2.43033430e+00 + 4.27626632e+00 5.68153443e+00 5.68153443e+00 5.68153443e+00 + 6.83860551e+00 6.83860551e+00 1.27047465e+01 1.56111849e+01 + 1.56111849e+01 1.56111849e+01 1.84688621e+01 1.84688621e+01 + 3.71919147e+01 7.10522744e+01 7.10522744e+01 1.06435002e+02 + 2.90698725e+02 2.90698725e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344516e-01 -7.24927543e-02 2.40351340e-01 6.55636743e-01 + 6.55636743e-01 1.28013497e+00 2.43033430e+00 2.43033430e+00 + 4.27626632e+00 5.68153443e+00 5.68153443e+00 5.68153443e+00 + 6.83860551e+00 6.83860551e+00 1.27047465e+01 1.56111849e+01 + 1.56111849e+01 1.56111849e+01 1.84688621e+01 1.84688621e+01 + 3.71919147e+01 7.10522744e+01 7.10522744e+01 1.06435002e+02 + 2.90698725e+02 2.90698725e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344516e-01 -7.24927543e-02 2.40351340e-01 6.55636743e-01 + 6.55636743e-01 1.28013497e+00 2.43033430e+00 2.43033430e+00 + 4.27626632e+00 5.68153443e+00 5.68153443e+00 5.68153443e+00 + 6.83860551e+00 6.83860551e+00 1.27047465e+01 1.56111849e+01 + 1.56111849e+01 1.56111849e+01 1.84688621e+01 1.84688621e+01 + 3.71919147e+01 7.10522744e+01 7.10522744e+01 1.06435002e+02 + 2.90698725e+02 2.90698725e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.4703456254838 Ecoul = 24.093363858670124 +cycle= 7 E= -74.3769817668137 delta_E= -5.99e-10 |g|= 2.4e-06 |ddm|= 2.5e-05 + CPU time for cycle= 7 1.22 sec, wall time 0.39 sec +diis-norm(errvec)=3.39834e-06 +diis-c [-2.86269643e-12 7.27063604e-08 -2.11467777e-05 2.27565405e-04 + -1.82745531e-03 1.20124685e-02 -1.40527380e-01 1.13013588e+00] +alpha HOMO (B1u) = -1.33078872171697 LUMO (Ag) = -0.139228848295612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715789078647 LUMO = -0.139228848295612 + mo_energy = [-2.14108419e+01 -2.07157891e+00 -1.39228848e-01 1.19304802e-01 + 1.19304802e-01 3.57268810e-01 8.16302495e-01 8.16302495e-01 + 2.18945958e+00 2.18945958e+00 2.18945958e+00 2.25121919e+00 + 2.64358371e+00 2.64358371e+00 6.47980385e+00 6.47980385e+00 + 6.47980385e+00 7.53860915e+00 7.53860915e+00 8.51894186e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119949e+01 + 2.08119949e+01 2.73892812e+01 6.01754198e+01 6.01754198e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304802e-01 8.16302495e-01 2.18945958e+00 2.18945958e+00 + 2.64358371e+00 6.47980385e+00 6.47980385e+00 7.53860915e+00 + 1.83536843e+01 1.83536843e+01 2.08119949e+01 6.01754198e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304802e-01 8.16302495e-01 2.18945958e+00 2.18945958e+00 + 2.64358371e+00 6.47980385e+00 6.47980385e+00 7.53860915e+00 + 1.83536843e+01 1.83536843e+01 2.08119949e+01 6.01754198e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304802e-01 8.16302495e-01 2.18945958e+00 2.18945958e+00 + 2.64358371e+00 6.47980385e+00 6.47980385e+00 7.53860915e+00 + 1.83536843e+01 1.83536843e+01 2.08119949e+01 6.01754198e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028118 2.38656315 5.66190634 5.66190634 6.73244817 + 15.55716177 15.55716177 18.35160994 70.99182396 290.68444959] +alpha-B1u nocc = 1 HOMO = -1.33078872171697 LUMO = -0.0927889413837502 + mo_energy = [-1.33078872e+00 -9.27889414e-02 1.75031928e-01 6.50281179e-01 + 6.50281179e-01 1.14750983e+00 2.38656315e+00 2.38656315e+00 + 4.12275653e+00 5.66190634e+00 5.66190634e+00 5.66190634e+00 + 6.73244817e+00 6.73244817e+00 1.25819150e+01 1.55571618e+01 + 1.55571618e+01 1.55571618e+01 1.83516099e+01 1.83516099e+01 + 3.71209707e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078872171704 LUMO = -0.0927889413837044 + mo_energy = [-1.33078872e+00 -9.27889414e-02 1.75031928e-01 6.50281179e-01 + 6.50281179e-01 1.14750983e+00 2.38656315e+00 2.38656315e+00 + 4.12275653e+00 5.66190634e+00 5.66190634e+00 5.66190634e+00 + 6.73244817e+00 6.73244817e+00 1.25819150e+01 1.55571618e+01 + 1.55571618e+01 1.55571618e+01 1.83516099e+01 1.83516099e+01 + 3.71209707e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078872171702 LUMO = -0.0927889413837683 + mo_energy = [-1.33078872e+00 -9.27889414e-02 1.75031928e-01 6.50281179e-01 + 6.50281179e-01 1.14750983e+00 2.38656315e+00 2.38656315e+00 + 4.12275653e+00 5.66190634e+00 5.66190634e+00 5.66190634e+00 + 6.73244817e+00 6.73244817e+00 1.25819150e+01 1.55571618e+01 + 1.55571618e+01 1.55571618e+01 1.83516099e+01 1.83516099e+01 + 3.71209707e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071617658847 LUMO = -0.123283340969479 + mo_energy = [-2.12781130e+01 -1.53071618e+00 -1.23283341e-01 1.29923591e-01 + 1.29923591e-01 4.08850434e-01 8.92160030e-01 8.92160030e-01 + 2.20014793e+00 2.20014793e+00 2.20014793e+00 2.36427326e+00 + 2.80843304e+00 2.80843304e+00 6.52936573e+00 6.52936573e+00 + 6.52936573e+00 7.71346970e+00 7.71346970e+00 8.64178831e+00 + 1.84424642e+01 1.84424642e+01 1.84424642e+01 2.09329178e+01 + 2.09329178e+01 2.74695727e+01 6.02347202e+01 6.02347202e+01 + 8.01551391e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923591e-01 8.92160030e-01 2.20014793e+00 2.20014793e+00 + 2.80843304e+00 6.52936573e+00 6.52936573e+00 7.71346970e+00 + 1.84424642e+01 1.84424642e+01 2.09329178e+01 6.02347202e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923591e-01 8.92160030e-01 2.20014793e+00 2.20014793e+00 + 2.80843304e+00 6.52936573e+00 6.52936573e+00 7.71346970e+00 + 1.84424642e+01 1.84424642e+01 2.09329178e+01 6.02347202e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923591e-01 8.92160030e-01 2.20014793e+00 2.20014793e+00 + 2.80843304e+00 6.52936573e+00 6.52936573e+00 7.71346970e+00 + 1.84424642e+01 1.84424642e+01 2.09329178e+01 6.02347202e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563674 2.43033419 5.68153432 5.68153432 6.8386053 + 15.61118469 15.61118469 18.4688616 71.05227352 290.69872441] +beta-B1u nocc = 0 + mo_energy = [-3.82344749e-01 -7.24927981e-02 2.40351240e-01 6.55636740e-01 + 6.55636740e-01 1.28013479e+00 2.43033419e+00 2.43033419e+00 + 4.27626595e+00 5.68153432e+00 5.68153432e+00 5.68153432e+00 + 6.83860530e+00 6.83860530e+00 1.27047460e+01 1.56111847e+01 + 1.56111847e+01 1.56111847e+01 1.84688616e+01 1.84688616e+01 + 3.71919141e+01 7.10522735e+01 7.10522735e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344749e-01 -7.24927981e-02 2.40351240e-01 6.55636740e-01 + 6.55636740e-01 1.28013479e+00 2.43033419e+00 2.43033419e+00 + 4.27626595e+00 5.68153432e+00 5.68153432e+00 5.68153432e+00 + 6.83860530e+00 6.83860530e+00 1.27047460e+01 1.56111847e+01 + 1.56111847e+01 1.56111847e+01 1.84688616e+01 1.84688616e+01 + 3.71919141e+01 7.10522735e+01 7.10522735e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344749e-01 -7.24927981e-02 2.40351240e-01 6.55636740e-01 + 6.55636740e-01 1.28013479e+00 2.43033419e+00 2.43033419e+00 + 4.27626595e+00 5.68153432e+00 5.68153432e+00 5.68153432e+00 + 6.83860530e+00 6.83860530e+00 1.27047460e+01 1.56111847e+01 + 1.56111847e+01 1.56111847e+01 1.84688616e+01 1.84688616e+01 + 3.71919141e+01 7.10522735e+01 7.10522735e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034785267084 Ecoul = 24.09336608585471 +cycle= 8 E= -74.3769817668161 delta_E= -2.44e-12 |g|= 2.01e-07 |ddm|= 2.56e-06 + CPU time for cycle= 8 1.22 sec, wall time 0.38 sec +diis-norm(errvec)=2.84308e-07 +diis-c [-6.60583483e-15 1.08644108e-07 2.12640312e-06 -2.45365583e-05 + 2.03412167e-04 -1.30683951e-03 1.77927186e-02 -1.89020178e-01 + 1.17235319e+00] +alpha HOMO (B1u) = -1.33078864007622 LUMO (Ag) = -0.139228840480537 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157890912536 LUMO = -0.139228840480537 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182404 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864007622 LUMO = -0.0927889358270888 + mo_energy = [-1.33078864e+00 -9.27889358e-02 1.75031946e-01 6.50281190e-01 + 6.50281190e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864007637 LUMO = -0.0927889358271166 + mo_energy = [-1.33078864e+00 -9.27889358e-02 1.75031946e-01 6.50281190e-01 + 6.50281190e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864007631 LUMO = -0.0927889358271395 + mo_energy = [-1.33078864e+00 -9.27889358e-02 1.75031946e-01 6.50281190e-01 + 6.50281190e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614524215 LUMO = -0.123283338243583 + mo_energy = [-2.12781129e+01 -1.53071615e+00 -1.23283338e-01 1.29923599e-01 + 1.29923599e-01 4.08850447e-01 8.92160063e-01 8.92160063e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843309e+00 2.80843309e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923599e-01 8.92160063e-01 2.20014796e+00 2.20014796e+00 + 2.80843309e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923599e-01 8.92160063e-01 2.20014796e+00 2.20014796e+00 + 2.80843309e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923599e-01 8.92160063e-01 2.20014796e+00 2.20014796e+00 + 2.80843309e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927951e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927951e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927951e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784568316 Ecoul = 24.09336607886714 +cycle= 9 E= -74.376981766816 delta_E= 1.14e-13 |g|= 7.14e-09 |ddm|= 1.81e-07 + CPU time for cycle= 9 1.23 sec, wall time 0.39 sec +diis-norm(errvec)=1.0094e-08 +Linear dependence found in DIIS error vectors. +diis-c [-1.88918874e-15 5.86392548e-01 9.47464231e-07 -1.14824162e-05 + 9.86766909e-05 -6.38222439e-04 8.11387538e-03 -8.08029895e-02 + 4.86846647e-01] +alpha HOMO (B1u) = -1.33078863795739 LUMO (Ag) = -0.139228839678199 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157890687533 LUMO = -0.139228839678199 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268819e-01 8.16302520e-01 8.16302520e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358377e+00 2.64358377e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302520e-01 2.18945960e+00 2.18945960e+00 + 2.64358377e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302520e-01 2.18945960e+00 2.18945960e+00 + 2.64358377e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302520e-01 2.18945960e+00 2.18945960e+00 + 2.64358377e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190639 5.66190639 6.73244825 + 15.55716186 15.55716186 18.35161004 70.99182405 290.68444966] +alpha-B1u nocc = 1 HOMO = -1.33078863795739 LUMO = -0.0927889352960141 + mo_energy = [-1.33078864e+00 -9.27889353e-02 1.75031948e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275661e+00 5.66190639e+00 5.66190639e+00 5.66190639e+00 + 6.73244825e+00 6.73244825e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078863795745 LUMO = -0.0927889352961355 + mo_energy = [-1.33078864e+00 -9.27889353e-02 1.75031948e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275661e+00 5.66190639e+00 5.66190639e+00 5.66190639e+00 + 6.73244825e+00 6.73244825e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078863795746 LUMO = -0.0927889352961449 + mo_energy = [-1.33078864e+00 -9.27889353e-02 1.75031948e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275661e+00 5.66190639e+00 5.66190639e+00 5.66190639e+00 + 6.73244825e+00 6.73244825e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071613955849 LUMO = -0.123283337945182 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923599e-01 + 1.29923599e-01 4.08850448e-01 8.92160065e-01 8.92160065e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427331e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346978e+00 7.71346978e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923599e-01 8.92160065e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346978e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923599e-01 8.92160065e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346978e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923599e-01 8.92160065e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346978e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886169 71.05227359 290.69872449] +beta-B1u nocc = 0 + mo_energy = [-3.82344685e-01 -7.24927946e-02 2.40351253e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626601e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344685e-01 -7.24927946e-02 2.40351253e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626601e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344685e-01 -7.24927946e-02 2.40351253e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626601e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034783769165 Ecoul = 24.093366070875536 +cycle= 10 E= -74.3769817668161 delta_E= -9.95e-14 |g|= 4.94e-09 |ddm|= 1.01e-08 + CPU time for cycle= 10 1.23 sec, wall time 0.41 sec +diis-norm(errvec)=6.98207e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.36720720e-15 3.64514888e-01 3.64752613e-01 -2.00649515e-06 + 2.91101081e-05 -2.17659748e-04 3.67968980e-03 -4.43485549e-02 + 3.11591921e-01] +alpha HOMO (B3u) = -1.33078863931212 LUMO (Ag) = -0.139228839853439 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157890853761 LUMO = -0.139228839853439 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268819e-01 8.16302520e-01 8.16302520e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358377e+00 2.64358377e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302520e-01 2.18945960e+00 2.18945960e+00 + 2.64358377e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302520e-01 2.18945960e+00 2.18945960e+00 + 2.64358377e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302520e-01 2.18945960e+00 2.18945960e+00 + 2.64358377e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716186 15.55716186 18.35161004 70.99182404 290.68444966] +alpha-B1u nocc = 1 HOMO = -1.3307886393122 LUMO = -0.0927889353884498 + mo_energy = [-1.33078864e+00 -9.27889354e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.3307886393122 LUMO = -0.0927889353884026 + mo_energy = [-1.33078864e+00 -9.27889354e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078863931212 LUMO = -0.092788935388458 + mo_energy = [-1.33078864e+00 -9.27889354e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614052832 LUMO = -0.12328333799915 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923599e-01 + 1.29923599e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346978e+00 7.71346978e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346978e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346978e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346978e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886169 71.05227359 290.69872449] +beta-B1u nocc = 0 + mo_energy = [-3.82344687e-01 -7.24927947e-02 2.40351253e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626601e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344687e-01 -7.24927947e-02 2.40351253e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626601e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344687e-01 -7.24927947e-02 2.40351253e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626601e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784001005 Ecoul = 24.093366073193987 +cycle= 11 E= -74.3769817668161 delta_E= 5.68e-14 |g|= 3.67e-09 |ddm|= 9.78e-10 + CPU time for cycle= 11 1.21 sec, wall time 0.35 sec +diis-norm(errvec)=5.19186e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 1.38958332e-17 3.32032255e-01 3.41894818e-01 3.40315920e-01 + -4.03102600e-08 -3.04851125e-06 5.19994738e-05 1.31313338e-04 + -1.44232161e-02] +alpha HOMO (B2u) = -1.33078864187622 LUMO (Ag) = -0.139228840075508 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891227402 LUMO = -0.139228840075508 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864187625 LUMO = -0.0927889354527356 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864187622 LUMO = -0.0927889354527067 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864187629 LUMO = -0.0927889354527301 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.5307161424024 LUMO = -0.12328333811111 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923599e-01 + 1.29923599e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784241033 Ecoul = 24.093366075594297 +cycle= 12 E= -74.376981766816 delta_E= 1.42e-14 |g|= 6.37e-10 |ddm|= 2.89e-09 + CPU time for cycle= 12 1.23 sec, wall time 0.42 sec +diis-norm(errvec)=9.00382e-10 +Linear dependence found in DIIS error vectors. +diis-c [-3.12918117e-17 2.47923836e-01 2.53320076e-01 2.52345060e-01 + 2.54088266e-01 -2.47255925e-06 4.78910895e-05 -1.35842761e-04 + -7.58681431e-03] +alpha HOMO (B3u) = -1.33078864183934 LUMO (Ag) = -0.139228840077878 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891225182 LUMO = -0.139228840077878 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864183942 LUMO = -0.0927889354528855 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864183944 LUMO = -0.0927889354528523 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864183934 LUMO = -0.0927889354528767 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614232258 LUMO = -0.123283338108379 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923599e-01 + 1.29923599e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784228927 Ecoul = 24.09336607547323 +cycle= 13 E= -74.376981766816 delta_E= 0 |g|= 5.27e-10 |ddm|= 1.82e-10 + CPU time for cycle= 13 1.24 sec, wall time 0.37 sec +diis-norm(errvec)=7.45158e-10 +Linear dependence found in DIIS error vectors. +diis-c [-9.13913280e-16 1.97509402e-01 2.02048213e-01 2.01267277e-01 + 2.02721413e-01 2.02719976e-01 1.48913739e-05 -1.57160689e-05 + -6.26545499e-03] +alpha HOMO (B3u) = -1.33078864181172 LUMO (Ag) = -0.139228840078413 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891225642 LUMO = -0.139228840078413 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864181179 LUMO = -0.0927889354512425 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864181177 LUMO = -0.0927889354512781 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864181172 LUMO = -0.0927889354512398 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614258096 LUMO = -0.123283338124264 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923599e-01 + 1.29923599e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784213112 Ecoul = 24.09336607531504 +cycle= 14 E= -74.3769817668161 delta_E= -2.84e-14 |g|= 6.54e-10 |ddm|= 5.1e-10 + CPU time for cycle= 14 1.22 sec, wall time 0.38 sec +diis-norm(errvec)=9.25208e-10 +Linear dependence found in DIIS error vectors. +diis-c [-6.75064277e-17 1.64747583e-01 1.67802044e-01 1.67413016e-01 + 1.68950389e-01 1.68931350e-01 1.69047403e-01 2.20657198e-04 + -7.11244225e-03] +alpha HOMO (B2u) = -1.33078864189521 LUMO (Ag) = -0.139228840089623 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891237295 LUMO = -0.139228840089623 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864189523 LUMO = -0.092788935453654 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864189521 LUMO = -0.0927889354536817 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864189523 LUMO = -0.0927889354537046 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.5307161426569 LUMO = -0.12328333812919 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923599e-01 + 1.29923599e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784213787 Ecoul = 24.09336607532188 +cycle= 15 E= -74.376981766816 delta_E= 8.53e-14 |g|= 5.98e-10 |ddm|= 8.12e-11 + CPU time for cycle= 15 1.22 sec, wall time 0.39 sec +diis-norm(errvec)=8.45813e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 1.59221082e-16 1.41600492e-01 1.42715206e-01 1.42573082e-01 + 1.43820377e-01 1.43794465e-01 1.43857444e-01 1.43868558e-01 + -2.22962521e-03] +alpha HOMO (B1u) = -1.33078864187578 LUMO (Ag) = -0.139228840092085 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891233957 LUMO = -0.139228840092085 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864187578 LUMO = -0.0927889354548499 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864187583 LUMO = -0.0927889354548232 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864187579 LUMO = -0.0927889354548395 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614256531 LUMO = -0.123283338124858 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923599e-01 + 1.29923599e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784208374 Ecoul = 24.09336607526775 +cycle= 16 E= -74.376981766816 delta_E= 0 |g|= 5.23e-10 |ddm|= 2.07e-10 + CPU time for cycle= 16 1.23 sec, wall time 0.40 sec +diis-norm(errvec)=7.39463e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864189988 LUMO (Ag) = -0.139228840093405 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891233736 LUMO = -0.139228840093405 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864189988 LUMO = -0.0927889354560472 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864189994 LUMO = -0.0927889354560428 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864189988 LUMO = -0.0927889354560464 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614252549 LUMO = -0.123283338123254 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923599e-01 + 1.29923599e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923599e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784207307 Ecoul = 24.09336607525699 +cycle= 17 E= -74.3769817668161 delta_E= -8.53e-14 |g|= 4.84e-10 |ddm|= 1.44e-10 + CPU time for cycle= 17 1.22 sec, wall time 0.37 sec +diis-norm(errvec)=6.84689e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864195835 LUMO (Ag) = -0.139228840095819 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891245415 LUMO = -0.139228840095819 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864195842 LUMO = -0.0927889354562799 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864195835 LUMO = -0.0927889354563336 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864195839 LUMO = -0.0927889354562943 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614247756 LUMO = -0.123283338119604 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784215558 Ecoul = 24.093366075339517 +cycle= 18 E= -74.3769817668161 delta_E= 1.42e-14 |g|= 3.13e-10 |ddm|= 2e-10 + CPU time for cycle= 18 1.21 sec, wall time 0.39 sec +diis-norm(errvec)=4.42548e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864192632 LUMO (Ag) = -0.139228840094325 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715789124546 LUMO = -0.139228840094325 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864192632 LUMO = -0.0927889354552896 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.3307886419264 LUMO = -0.092788935455323 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864192633 LUMO = -0.092788935455289 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614238448 LUMO = -0.123283338115655 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784212411 Ecoul = 24.093366075308033 +cycle= 19 E= -74.3769817668161 delta_E= -1.42e-14 |g|= 2.07e-10 |ddm|= 1.43e-10 + CPU time for cycle= 19 1.23 sec, wall time 0.38 sec +diis-norm(errvec)=2.93052e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864190948 LUMO (Ag) = -0.13922884009463 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891246845 LUMO = -0.13922884009463 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864190955 LUMO = -0.0927889354546492 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864190948 LUMO = -0.0927889354546695 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.3307886419095 LUMO = -0.0927889354546611 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614233754 LUMO = -0.123283338112904 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784210436 Ecoul = 24.093366075288316 +cycle= 20 E= -74.376981766816 delta_E= 2.84e-14 |g|= 1.42e-10 |ddm|= 7.64e-11 + CPU time for cycle= 20 1.22 sec, wall time 0.39 sec +diis-norm(errvec)=2.00385e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864191402 LUMO (Ag) = -0.139228840095304 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891247724 LUMO = -0.139228840095304 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864191402 LUMO = -0.0927889354547449 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864191411 LUMO = -0.0927889354547853 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864191405 LUMO = -0.0927889354548004 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614233691 LUMO = -0.123283338113604 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784210612 Ecoul = 24.09336607529014 +cycle= 21 E= -74.376981766816 delta_E= 5.68e-14 |g|= 1.32e-10 |ddm|= 1.21e-11 + CPU time for cycle= 21 1.24 sec, wall time 0.39 sec +diis-norm(errvec)=1.8727e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864191674 LUMO (Ag) = -0.139228840095301 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891248398 LUMO = -0.139228840095301 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864191684 LUMO = -0.0927889354547973 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864191674 LUMO = -0.092788935454818 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864191677 LUMO = -0.092788935454869 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614233604 LUMO = -0.123283338113048 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784210527 Ecoul = 24.093366075289225 +cycle= 22 E= -74.376981766816 delta_E= -5.68e-14 |g|= 1.26e-10 |ddm|= 9.47e-12 + CPU time for cycle= 22 1.22 sec, wall time 0.39 sec +diis-norm(errvec)=1.78307e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864192133 LUMO (Ag) = -0.139228840095719 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891249186 LUMO = -0.139228840095719 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864192134 LUMO = -0.0927889354550015 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864192135 LUMO = -0.0927889354549205 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864192133 LUMO = -0.0927889354549159 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614232356 LUMO = -0.12328333811249 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784211411 Ecoul = 24.093366075298103 +cycle= 23 E= -74.376981766816 delta_E= 4.26e-14 |g|= 1.05e-10 |ddm|= 3.59e-11 + CPU time for cycle= 23 1.24 sec, wall time 0.39 sec +diis-norm(errvec)=1.48667e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864192588 LUMO (Ag) = -0.139228840096053 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891249866 LUMO = -0.139228840096053 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864192602 LUMO = -0.0927889354550472 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.330788641926 LUMO = -0.0927889354550385 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864192588 LUMO = -0.0927889354550035 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614231119 LUMO = -0.123283338112003 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784212474 Ecoul = 24.09336607530868 +cycle= 24 E= -74.3769817668161 delta_E= -5.68e-14 |g|= 8.43e-11 |ddm|= 2.84e-11 + CPU time for cycle= 24 1.21 sec, wall time 0.40 sec +diis-norm(errvec)=1.19317e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864192883 LUMO (Ag) = -0.139228840096332 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891250497 LUMO = -0.139228840096332 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864192891 LUMO = -0.092788935455141 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864192883 LUMO = -0.0927889354550759 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864192887 LUMO = -0.0927889354550662 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614229937 LUMO = -0.123283338110834 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784213328 Ecoul = 24.093366075317306 +cycle= 25 E= -74.376981766816 delta_E= 8.53e-14 |g|= 6.69e-11 |ddm|= 1.98e-11 + CPU time for cycle= 25 1.24 sec, wall time 0.38 sec +diis-norm(errvec)=9.46284e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193069 LUMO (Ag) = -0.139228840096576 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891251026 LUMO = -0.139228840096576 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193069 LUMO = -0.0927889354550872 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193073 LUMO = -0.092788935455077 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193071 LUMO = -0.0927889354550671 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614228911 LUMO = -0.123283338110477 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784214188 Ecoul = 24.09336607532579 +cycle= 26 E= -74.3769817668161 delta_E= -1.14e-13 |g|= 5.11e-11 |ddm|= 2.38e-11 + CPU time for cycle= 26 1.21 sec, wall time 0.40 sec +diis-norm(errvec)=7.23229e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193246 LUMO (Ag) = -0.13922884009629 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891251488 LUMO = -0.13922884009629 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193253 LUMO = -0.0927889354551016 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193246 LUMO = -0.0927889354551264 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.3307886419325 LUMO = -0.0927889354550994 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614228266 LUMO = -0.12328333810999 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784214736 Ecoul = 24.09336607533124 +cycle= 27 E= -74.3769817668161 delta_E= -4.26e-14 |g|= 4.08e-11 |ddm|= 1.72e-11 + CPU time for cycle= 27 1.23 sec, wall time 0.39 sec +diis-norm(errvec)=5.76106e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193331 LUMO (Ag) = -0.139228840096453 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891251697 LUMO = -0.139228840096453 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193331 LUMO = -0.0927889354551541 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193336 LUMO = -0.0927889354550742 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193336 LUMO = -0.0927889354550887 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614227736 LUMO = -0.123283338109941 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784215055 Ecoul = 24.09336607533443 +cycle= 28 E= -74.3769817668161 delta_E= 1.42e-14 |g|= 3.44e-11 |ddm|= 6.06e-12 + CPU time for cycle= 28 1.22 sec, wall time 0.42 sec +diis-norm(errvec)=4.85445e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193374 LUMO (Ag) = -0.139228840096449 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715789125178 LUMO = -0.139228840096449 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193384 LUMO = -0.0927889354551124 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193383 LUMO = -0.0927889354550919 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193374 LUMO = -0.0927889354550925 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614227444 LUMO = -0.123283338109702 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784215379 Ecoul = 24.093366075337737 +cycle= 29 E= -74.376981766816 delta_E= 7.11e-14 |g|= 2.95e-11 |ddm|= 7.07e-12 + CPU time for cycle= 29 1.22 sec, wall time 0.42 sec +diis-norm(errvec)=4.18637e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193414 LUMO (Ag) = -0.139228840096703 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891251886 LUMO = -0.139228840096703 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193414 LUMO = -0.0927889354551149 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193414 LUMO = -0.0927889354551559 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193422 LUMO = -0.0927889354551367 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614227107 LUMO = -0.123283338109399 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.4703478421562 Ecoul = 24.093366075340086 +cycle= 30 E= -74.3769817668161 delta_E= -7.11e-14 |g|= 2.49e-11 |ddm|= 8.53e-12 + CPU time for cycle= 30 1.22 sec, wall time 0.40 sec +diis-norm(errvec)=3.52742e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193452 LUMO (Ag) = -0.139228840096369 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252031 LUMO = -0.139228840096369 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193452 LUMO = -0.092788935455103 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193458 LUMO = -0.0927889354550986 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193452 LUMO = -0.0927889354551228 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614226693 LUMO = -0.123283338109193 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.4703478421576 Ecoul = 24.093366075341503 +cycle= 31 E= -74.3769817668161 delta_E= 2.84e-14 |g|= 2e-11 |ddm|= 5.69e-12 + CPU time for cycle= 31 1.22 sec, wall time 0.42 sec +diis-norm(errvec)=2.82427e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193481 LUMO (Ag) = -0.139228840096343 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252041 LUMO = -0.139228840096343 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.3307886419349 LUMO = -0.0927889354551418 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193481 LUMO = -0.0927889354550982 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193486 LUMO = -0.0927889354550953 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.5307161422644 LUMO = -0.123283338109269 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.4703478421606 Ecoul = 24.093366075344434 +cycle= 32 E= -74.3769817668162 delta_E= -8.53e-14 |g|= 1.61e-11 |ddm|= 1.2e-11 + CPU time for cycle= 32 1.23 sec, wall time 0.42 sec +diis-norm(errvec)=2.26636e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193501 LUMO (Ag) = -0.139228840096175 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252101 LUMO = -0.139228840096175 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193503 LUMO = -0.0927889354550882 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193502 LUMO = -0.0927889354551441 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193501 LUMO = -0.0927889354551233 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614226256 LUMO = -0.12328333810928 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216228 Ecoul = 24.09336607534611 +cycle= 33 E= -74.3769817668162 delta_E= 0 |g|= 1.33e-11 |ddm|= 2.69e-12 + CPU time for cycle= 33 1.22 sec, wall time 0.41 sec +diis-norm(errvec)=1.8922e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193516 LUMO (Ag) = -0.139228840096367 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252186 LUMO = -0.139228840096367 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193525 LUMO = -0.0927889354551241 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193516 LUMO = -0.0927889354551406 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193517 LUMO = -0.0927889354551385 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614226087 LUMO = -0.123283338109171 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216407 Ecoul = 24.0933660753479 +cycle= 34 E= -74.3769817668162 delta_E= 0 |g|= 1.12e-11 |ddm|= 3.22e-12 + CPU time for cycle= 34 1.23 sec, wall time 0.38 sec +diis-norm(errvec)=1.56316e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193522 LUMO (Ag) = -0.139228840096205 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252215 LUMO = -0.139228840096205 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193531 LUMO = -0.0927889354550932 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193525 LUMO = -0.0927889354550964 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193522 LUMO = -0.0927889354550832 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225897 LUMO = -0.123283338108907 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216447 Ecoul = 24.09336607534832 +cycle= 35 E= -74.3769817668162 delta_E= 1.42e-14 |g|= 9.08e-12 |ddm|= 2.87e-12 + CPU time for cycle= 35 1.22 sec, wall time 0.39 sec +diis-norm(errvec)=1.30203e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193539 LUMO (Ag) = -0.139228840096033 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252231 LUMO = -0.139228840096033 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193543 LUMO = -0.0927889354550808 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.3307886419354 LUMO = -0.0927889354551173 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193539 LUMO = -0.0927889354551257 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225819 LUMO = -0.123283338108764 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216535 Ecoul = 24.093366075349202 +cycle= 36 E= -74.3769817668162 delta_E= 0 |g|= 8.95e-12 |ddm|= 6.03e-12 + CPU time for cycle= 36 1.24 sec, wall time 0.40 sec +diis-norm(errvec)=1.23947e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193544 LUMO (Ag) = -0.139228840096101 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252228 LUMO = -0.139228840096101 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193552 LUMO = -0.0927889354551173 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.3307886419355 LUMO = -0.0927889354551345 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193544 LUMO = -0.092788935455144 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225754 LUMO = -0.123283338108904 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216616 Ecoul = 24.093366075350012 +cycle= 37 E= -74.3769817668162 delta_E= 0 |g|= 6.62e-12 |ddm|= 3.65e-12 + CPU time for cycle= 37 1.21 sec, wall time 0.38 sec +diis-norm(errvec)=9.57843e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193555 LUMO (Ag) = -0.139228840096003 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252275 LUMO = -0.139228840096003 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193558 LUMO = -0.0927889354551261 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193555 LUMO = -0.0927889354550979 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193559 LUMO = -0.0927889354551177 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225647 LUMO = -0.123283338108312 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216636 Ecoul = 24.093366075350275 +cycle= 38 E= -74.3769817668161 delta_E= 7.11e-14 |g|= 6.14e-12 |ddm|= 2.83e-12 + CPU time for cycle= 38 1.25 sec, wall time 0.38 sec +diis-norm(errvec)=8.30754e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193557 LUMO (Ag) = -0.139228840096005 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252269 LUMO = -0.139228840096005 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193559 LUMO = -0.0927889354551538 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193557 LUMO = -0.0927889354551548 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193561 LUMO = -0.0927889354551271 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225542 LUMO = -0.123283338108311 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216748 Ecoul = 24.093366075351383 +cycle= 39 E= -74.3769817668161 delta_E= -1.42e-14 |g|= 4.5e-12 |ddm|= 3.21e-12 + CPU time for cycle= 39 1.22 sec, wall time 0.39 sec +diis-norm(errvec)=6.26197e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193561 LUMO (Ag) = -0.139228840095494 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252251 LUMO = -0.139228840095494 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193567 LUMO = -0.0927889354551286 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193567 LUMO = -0.0927889354551182 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193561 LUMO = -0.0927889354551552 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.530716142255 LUMO = -0.123283338108949 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216734 Ecoul = 24.09336607535119 +cycle= 40 E= -74.3769817668162 delta_E= -5.68e-14 |g|= 4.72e-12 |ddm|= 6.98e-12 + CPU time for cycle= 40 1.23 sec, wall time 0.38 sec +diis-norm(errvec)=6.99922e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193562 LUMO (Ag) = -0.139228840095972 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252312 LUMO = -0.139228840095972 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193562 LUMO = -0.0927889354551153 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193572 LUMO = -0.0927889354551794 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193575 LUMO = -0.0927889354551142 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225416 LUMO = -0.123283338109023 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.4703478421676 Ecoul = 24.09336607535149 +cycle= 41 E= -74.3769817668161 delta_E= 5.68e-14 |g|= 4.05e-12 |ddm|= 1.21e-11 + CPU time for cycle= 41 1.22 sec, wall time 0.39 sec +diis-norm(errvec)=5.44611e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193573 LUMO (Ag) = -0.139228840095662 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252291 LUMO = -0.139228840095662 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193573 LUMO = -0.0927889354551341 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193578 LUMO = -0.0927889354551391 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193578 LUMO = -0.0927889354551543 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225457 LUMO = -0.123283338108545 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216905 Ecoul = 24.093366075352936 +cycle= 42 E= -74.3769817668161 delta_E= -1.42e-14 |g|= 3.05e-12 |ddm|= 6.66e-12 + CPU time for cycle= 42 1.22 sec, wall time 0.38 sec +diis-norm(errvec)=3.55359e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193571 LUMO (Ag) = -0.139228840096059 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252321 LUMO = -0.139228840096059 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193573 LUMO = -0.0927889354551708 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193571 LUMO = -0.0927889354551191 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193577 LUMO = -0.0927889354550925 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225396 LUMO = -0.123283338108314 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216845 Ecoul = 24.093366075352353 +cycle= 43 E= -74.3769817668161 delta_E= 1.42e-14 |g|= 3.27e-12 |ddm|= 4.01e-12 + CPU time for cycle= 43 1.22 sec, wall time 0.38 sec +diis-norm(errvec)=6.5268e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193577 LUMO (Ag) = -0.139228840095706 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252328 LUMO = -0.139228840095706 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.3307886419358 LUMO = -0.0927889354551256 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.3307886419358 LUMO = -0.0927889354551127 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193577 LUMO = -0.0927889354551204 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225364 LUMO = -0.123283338108194 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.470347842168 Ecoul = 24.09336607535188 +cycle= 44 E= -74.3769817668161 delta_E= -1.42e-14 |g|= 3.61e-12 |ddm|= 5.4e-12 + CPU time for cycle= 44 1.22 sec, wall time 0.36 sec +diis-norm(errvec)=4.68046e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193581 LUMO (Ag) = -0.13922884009589 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715789125227 LUMO = -0.13922884009589 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193584 LUMO = -0.0927889354550938 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193581 LUMO = -0.0927889354551091 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193581 LUMO = -0.0927889354551128 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225367 LUMO = -0.123283338108552 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216925 Ecoul = 24.09336607535306 +cycle= 45 E= -74.3769817668162 delta_E= -7.11e-14 |g|= 3.17e-12 |ddm|= 2.81e-12 + CPU time for cycle= 45 1.21 sec, wall time 0.39 sec +diis-norm(errvec)=4.06168e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193579 LUMO (Ag) = -0.139228840095827 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252282 LUMO = -0.139228840095827 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193579 LUMO = -0.0927889354551243 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193581 LUMO = -0.0927889354551314 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193584 LUMO = -0.0927889354551136 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225282 LUMO = -0.12328333810823 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216865 Ecoul = 24.093366075352577 +cycle= 46 E= -74.3769817668161 delta_E= 1.14e-13 |g|= 4.6e-12 |ddm|= 5.22e-12 + CPU time for cycle= 46 1.23 sec, wall time 0.38 sec +diis-norm(errvec)=6.32938e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193582 LUMO (Ag) = -0.139228840095801 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252317 LUMO = -0.139228840095801 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193587 LUMO = -0.0927889354551108 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193582 LUMO = -0.0927889354551221 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193583 LUMO = -0.0927889354551129 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225358 LUMO = -0.123283338108284 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216879 Ecoul = 24.093366075352662 +cycle= 47 E= -74.3769817668161 delta_E= -5.68e-14 |g|= 4.24e-12 |ddm|= 4.42e-12 + CPU time for cycle= 47 1.22 sec, wall time 0.40 sec +diis-norm(errvec)=6.63779e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193573 LUMO (Ag) = -0.139228840096132 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252292 LUMO = -0.139228840096132 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193573 LUMO = -0.0927889354551092 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193582 LUMO = -0.0927889354551277 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193581 LUMO = -0.0927889354551707 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225279 LUMO = -0.123283338108499 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216868 Ecoul = 24.0933660753525 +cycle= 48 E= -74.3769817668162 delta_E= -5.68e-14 |g|= 3.41e-12 |ddm|= 2.98e-12 + CPU time for cycle= 48 1.24 sec, wall time 0.37 sec +diis-norm(errvec)=4.11914e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193585 LUMO (Ag) = -0.139228840095849 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252266 LUMO = -0.139228840095849 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193587 LUMO = -0.0927889354551296 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193585 LUMO = -0.0927889354551435 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193594 LUMO = -0.0927889354550997 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225344 LUMO = -0.123283338107875 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216874 Ecoul = 24.09336607535262 +cycle= 49 E= -74.3769817668161 delta_E= 7.11e-14 |g|= 2.56e-12 |ddm|= 4.95e-12 + CPU time for cycle= 49 1.22 sec, wall time 0.36 sec +diis-norm(errvec)=3.74048e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193581 LUMO (Ag) = -0.139228840096021 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252292 LUMO = -0.139228840096021 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193583 LUMO = -0.0927889354551373 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193581 LUMO = -0.0927889354551104 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193587 LUMO = -0.0927889354551099 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225258 LUMO = -0.123283338108762 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216932 Ecoul = 24.09336607535316 +cycle= 50 E= -74.3769817668162 delta_E= -4.26e-14 |g|= 3.67e-12 |ddm|= 4.77e-12 + CPU time for cycle= 50 1.24 sec, wall time 0.36 sec +diis-norm(errvec)=3.9084e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193586 LUMO (Ag) = -0.139228840095889 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252333 LUMO = -0.139228840095889 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193587 LUMO = -0.0927889354551044 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193586 LUMO = -0.092788935455165 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193589 LUMO = -0.0927889354551124 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225302 LUMO = -0.123283338107711 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.4703478421696 Ecoul = 24.093366075353444 +cycle= 51 E= -74.3769817668162 delta_E= 0 |g|= 1.96e-12 |ddm|= 5.89e-12 + CPU time for cycle= 51 1.21 sec, wall time 0.39 sec +diis-norm(errvec)=2.16686e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193587 LUMO (Ag) = -0.139228840096216 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252258 LUMO = -0.139228840096216 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193587 LUMO = -0.0927889354551077 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.3307886419359 LUMO = -0.0927889354551372 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193588 LUMO = -0.0927889354551246 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225253 LUMO = -0.123283338108475 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.4703478421695 Ecoul = 24.093366075353348 +cycle= 52 E= -74.3769817668162 delta_E= 0 |g|= 3.12e-12 |ddm|= 5.48e-12 + CPU time for cycle= 52 1.24 sec, wall time 0.38 sec +diis-norm(errvec)=5.07452e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193579 LUMO (Ag) = -0.139228840095377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252334 LUMO = -0.139228840095377 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193579 LUMO = -0.0927889354551522 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193588 LUMO = -0.0927889354550999 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193589 LUMO = -0.0927889354550981 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.5307161422525 LUMO = -0.123283338108001 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216903 Ecoul = 24.093366075352826 +cycle= 53 E= -74.3769817668162 delta_E= -5.68e-14 |g|= 3.6e-12 |ddm|= 5.67e-12 + CPU time for cycle= 53 1.22 sec, wall time 0.42 sec +diis-norm(errvec)=3.89383e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.3307886419359 LUMO (Ag) = -0.139228840095811 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252269 LUMO = -0.139228840095811 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.3307886419359 LUMO = -0.0927889354551742 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193592 LUMO = -0.0927889354551363 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193591 LUMO = -0.0927889354550909 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225274 LUMO = -0.123283338108406 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216903 Ecoul = 24.09336607535294 +cycle= 54 E= -74.3769817668161 delta_E= 1.14e-13 |g|= 2.16e-12 |ddm|= 5.82e-12 + CPU time for cycle= 54 1.23 sec, wall time 0.38 sec +diis-norm(errvec)=2.33357e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193585 LUMO (Ag) = -0.139228840096273 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252259 LUMO = -0.139228840096273 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193595 LUMO = -0.0927889354551536 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.3307886419359 LUMO = -0.0927889354551161 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193585 LUMO = -0.0927889354551744 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225272 LUMO = -0.123283338108085 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216939 Ecoul = 24.093366075353252 +cycle= 55 E= -74.3769817668161 delta_E= -2.84e-14 |g|= 2.58e-12 |ddm|= 5.87e-12 + CPU time for cycle= 55 1.21 sec, wall time 0.41 sec +diis-norm(errvec)=4.64422e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193584 LUMO (Ag) = -0.139228840095426 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252299 LUMO = -0.139228840095426 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193584 LUMO = -0.0927889354551026 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193595 LUMO = -0.0927889354550997 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193593 LUMO = -0.0927889354551382 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225229 LUMO = -0.123283338108347 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216922 Ecoul = 24.093366075353046 +cycle= 56 E= -74.3769817668162 delta_E= -4.26e-14 |g|= 2.79e-12 |ddm|= 2.02e-12 + CPU time for cycle= 56 1.22 sec, wall time 0.37 sec +diis-norm(errvec)=3.70877e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193585 LUMO (Ag) = -0.139228840095836 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252334 LUMO = -0.139228840095836 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193585 LUMO = -0.0927889354550956 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193601 LUMO = -0.0927889354551302 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.3307886419359 LUMO = -0.0927889354551248 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225259 LUMO = -0.123283338108334 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784217001 Ecoul = 24.093366075353817 +cycle= 57 E= -74.3769817668162 delta_E= -2.84e-14 |g|= 3.09e-12 |ddm|= 4.65e-12 + CPU time for cycle= 57 1.22 sec, wall time 0.40 sec +diis-norm(errvec)=4.01563e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193593 LUMO (Ag) = -0.139228840096781 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252308 LUMO = -0.139228840096781 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193595 LUMO = -0.0927889354551391 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193597 LUMO = -0.0927889354550963 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193593 LUMO = -0.0927889354551308 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225239 LUMO = -0.12328333810832 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.4703478421689 Ecoul = 24.09336607535284 +cycle= 58 E= -74.3769817668161 delta_E= 1.28e-13 |g|= 3.06e-12 |ddm|= 4.05e-12 + CPU time for cycle= 58 1.23 sec, wall time 0.39 sec +diis-norm(errvec)=4.22966e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193583 LUMO (Ag) = -0.139228840095707 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252282 LUMO = -0.139228840095707 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193595 LUMO = -0.0927889354551339 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193595 LUMO = -0.092788935455118 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193583 LUMO = -0.092788935455122 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225276 LUMO = -0.123283338108074 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216939 Ecoul = 24.093366075353202 +cycle= 59 E= -74.3769817668162 delta_E= -1.14e-13 |g|= 2.96e-12 |ddm|= 4.31e-12 + CPU time for cycle= 59 1.22 sec, wall time 0.40 sec +diis-norm(errvec)=4.33498e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193586 LUMO (Ag) = -0.139228840095399 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252279 LUMO = -0.139228840095399 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193592 LUMO = -0.0927889354551492 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193586 LUMO = -0.0927889354551057 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193589 LUMO = -0.0927889354551504 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225229 LUMO = -0.123283338107933 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.4703478421693 Ecoul = 24.09336607535313 +cycle= 60 E= -74.3769817668162 delta_E= 1.42e-14 |g|= 2.9e-12 |ddm|= 2.58e-12 + CPU time for cycle= 60 1.23 sec, wall time 0.40 sec +diis-norm(errvec)=4.83639e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193592 LUMO (Ag) = -0.139228840095357 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715789125227 LUMO = -0.139228840095357 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193592 LUMO = -0.092788935455166 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193595 LUMO = -0.0927889354551213 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193605 LUMO = -0.0927889354551166 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225223 LUMO = -0.123283338108361 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216913 Ecoul = 24.093366075352947 +cycle= 61 E= -74.3769817668162 delta_E= -1.42e-14 |g|= 5.07e-12 |ddm|= 5.02e-12 + CPU time for cycle= 61 1.22 sec, wall time 0.40 sec +diis-norm(errvec)=5.81529e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193586 LUMO (Ag) = -0.139228840096146 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252324 LUMO = -0.139228840096146 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193594 LUMO = -0.0927889354551749 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193586 LUMO = -0.0927889354551303 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193592 LUMO = -0.092788935455143 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225253 LUMO = -0.123283338108929 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216943 Ecoul = 24.093366075353245 +cycle= 62 E= -74.3769817668162 delta_E= 0 |g|= 3.23e-12 |ddm|= 3.39e-12 + CPU time for cycle= 62 1.23 sec, wall time 0.42 sec +diis-norm(errvec)=4.65178e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193588 LUMO (Ag) = -0.1392288400961 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715789125231 LUMO = -0.1392288400961 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193593 LUMO = -0.0927889354551596 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193588 LUMO = -0.0927889354551476 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193592 LUMO = -0.0927889354551053 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225257 LUMO = -0.123283338108201 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216942 Ecoul = 24.093366075353245 +cycle= 63 E= -74.3769817668162 delta_E= 1.42e-14 |g|= 3.95e-12 |ddm|= 3.04e-12 + CPU time for cycle= 63 1.23 sec, wall time 0.43 sec +diis-norm(errvec)=5.7806e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193594 LUMO (Ag) = -0.139228840096089 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252271 LUMO = -0.139228840096089 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193594 LUMO = -0.0927889354551645 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193599 LUMO = -0.0927889354550934 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193595 LUMO = -0.0927889354551207 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225236 LUMO = -0.123283338108655 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216902 Ecoul = 24.09336607535292 +cycle= 64 E= -74.3769817668161 delta_E= 7.11e-14 |g|= 1.01e-12 |ddm|= 4.26e-12 + CPU time for cycle= 64 1.22 sec, wall time 0.41 sec +diis-norm(errvec)=1.43137e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193589 LUMO (Ag) = -0.139228840095771 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252293 LUMO = -0.139228840095771 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193597 LUMO = -0.0927889354551177 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193589 LUMO = -0.0927889354551252 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193592 LUMO = -0.0927889354551398 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225256 LUMO = -0.123283338108181 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216952 Ecoul = 24.093366075353366 +cycle= 65 E= -74.3769817668162 delta_E= -5.68e-14 |g|= 4.27e-12 |ddm|= 5.89e-12 + CPU time for cycle= 65 1.23 sec, wall time 0.38 sec +diis-norm(errvec)=6.3619e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193593 LUMO (Ag) = -0.139228840095955 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252303 LUMO = -0.139228840095955 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193594 LUMO = -0.0927889354551226 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193593 LUMO = -0.0927889354550977 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193593 LUMO = -0.0927889354551445 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225275 LUMO = -0.123283338108777 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216976 Ecoul = 24.093366075353607 +cycle= 66 E= -74.3769817668162 delta_E= 0 |g|= 2.12e-12 |ddm|= 5.82e-12 + CPU time for cycle= 66 1.22 sec, wall time 0.40 sec +diis-norm(errvec)=2.98811e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193588 LUMO (Ag) = -0.139228840095958 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252298 LUMO = -0.139228840095958 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193597 LUMO = -0.0927889354551185 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193602 LUMO = -0.0927889354551345 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193588 LUMO = -0.0927889354550941 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225253 LUMO = -0.123283338108075 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216939 Ecoul = 24.093366075353295 +cycle= 67 E= -74.3769817668161 delta_E= 5.68e-14 |g|= 1.53e-12 |ddm|= 2.43e-12 + CPU time for cycle= 67 1.24 sec, wall time 0.41 sec +diis-norm(errvec)=1.84492e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193586 LUMO (Ag) = -0.139228840095928 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252253 LUMO = -0.139228840095928 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193587 LUMO = -0.0927889354551131 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193586 LUMO = -0.0927889354551553 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193587 LUMO = -0.0927889354551339 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225234 LUMO = -0.123283338108506 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216939 Ecoul = 24.093366075353266 +cycle= 68 E= -74.3769817668161 delta_E= -2.84e-14 |g|= 3.46e-12 |ddm|= 4.7e-12 + CPU time for cycle= 68 1.22 sec, wall time 0.39 sec +diis-norm(errvec)=4.74465e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078864193592 LUMO (Ag) = -0.13922884009557 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252328 LUMO = -0.13922884009557 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193592 LUMO = -0.0927889354551193 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193594 LUMO = -0.0927889354551093 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193597 LUMO = -0.0927889354551503 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225262 LUMO = -0.123283338108306 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216945 Ecoul = 24.09336607535336 +cycle= 69 E= -74.3769817668161 delta_E= 4.26e-14 |g|= 2.58e-12 |ddm|= 7.11e-12 + CPU time for cycle= 69 1.24 sec, wall time 0.39 sec +diis-norm(errvec)=7.07892e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193585 LUMO (Ag) = -0.13922884009604 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252256 LUMO = -0.13922884009604 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193596 LUMO = -0.092788935455112 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193585 LUMO = -0.0927889354550899 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193595 LUMO = -0.0927889354551383 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225264 LUMO = -0.123283338108453 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216956 Ecoul = 24.093366075353437 +cycle= 70 E= -74.3769817668161 delta_E= -4.26e-14 |g|= 4.17e-12 |ddm|= 5.64e-12 + CPU time for cycle= 70 1.22 sec, wall time 0.40 sec +diis-norm(errvec)=5.80864e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3307886419359 LUMO (Ag) = -0.139228840096062 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252286 LUMO = -0.139228840096062 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193591 LUMO = -0.0927889354551281 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.3307886419359 LUMO = -0.0927889354551449 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193591 LUMO = -0.092788935455095 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225245 LUMO = -0.123283338108287 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216952 Ecoul = 24.09336607535333 +cycle= 71 E= -74.3769817668162 delta_E= -5.68e-14 |g|= 3.2e-12 |ddm|= 6.89e-12 + CPU time for cycle= 71 1.23 sec, wall time 0.40 sec +diis-norm(errvec)=4.65685e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078864193587 LUMO (Ag) = -0.139228840095649 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252337 LUMO = -0.139228840095649 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193589 LUMO = -0.092788935455152 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193589 LUMO = -0.092788935455135 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193587 LUMO = -0.0927889354551312 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225211 LUMO = -0.123283338108782 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784217001 Ecoul = 24.093366075353803 +cycle= 72 E= -74.3769817668162 delta_E= -2.84e-14 |g|= 2.94e-12 |ddm|= 8.13e-12 + CPU time for cycle= 72 1.22 sec, wall time 0.41 sec +diis-norm(errvec)=4.33887e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078864193588 LUMO (Ag) = -0.139228840095898 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07157891252305 LUMO = -0.139228840095898 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193588 LUMO = -0.0927889354551697 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193588 LUMO = -0.0927889354551502 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.33078864193588 LUMO = -0.0927889354551482 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.5307161422522 LUMO = -0.123283338108911 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.4703478421691 Ecoul = 24.093366075352996 +cycle= 73 E= -74.3769817668161 delta_E= 1.14e-13 |g|= 4.21e-12 |ddm|= 9.32e-13 + CPU time for cycle= 73 1.27 sec, wall time 0.40 sec +alpha HOMO (B2u) = -1.33078864193598 LUMO (Ag) = -0.139228840096035 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715789125231 LUMO = -0.139228840096035 + mo_energy = [-2.14108418e+01 -2.07157891e+00 -1.39228840e-01 1.19304815e-01 + 1.19304815e-01 3.57268818e-01 8.16302519e-01 8.16302519e-01 + 2.18945960e+00 2.18945960e+00 2.18945960e+00 2.25121922e+00 + 2.64358376e+00 2.64358376e+00 6.47980391e+00 6.47980391e+00 + 6.47980391e+00 7.53860924e+00 7.53860924e+00 8.51894192e+00 + 1.83536843e+01 1.83536843e+01 1.83536843e+01 2.08119950e+01 + 2.08119950e+01 2.73892813e+01 6.01754199e+01 6.01754199e+01 + 8.01172101e+01 1.80357907e+02 1.80357907e+02 2.17904851e+02 + 2.44954535e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02 + 5.55707800e+02 5.81466445e+02 2.06697230e+03] +alpha-B1g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B2g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-B3g nocc = 0 + mo_energy = [1.19304815e-01 8.16302519e-01 2.18945960e+00 2.18945960e+00 + 2.64358376e+00 6.47980391e+00 6.47980391e+00 7.53860924e+00 + 1.83536843e+01 1.83536843e+01 2.08119950e+01 6.01754199e+01 + 1.80357907e+02 2.44954535e+02 2.44954535e+02 5.55707800e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.65028119 2.38656318 5.66190638 5.66190638 6.73244824 + 15.55716185 15.55716185 18.35161003 70.99182403 290.68444965] +alpha-B1u nocc = 1 HOMO = -1.33078864193599 LUMO = -0.0927889354551324 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B2u nocc = 1 HOMO = -1.33078864193598 LUMO = -0.0927889354551292 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +alpha-B3u nocc = 1 HOMO = -1.330788641936 LUMO = -0.0927889354550864 + mo_energy = [-1.33078864e+00 -9.27889355e-02 1.75031947e-01 6.50281191e-01 + 6.50281191e-01 1.14750988e+00 2.38656318e+00 2.38656318e+00 + 4.12275660e+00 5.66190638e+00 5.66190638e+00 5.66190638e+00 + 6.73244824e+00 6.73244824e+00 1.25819151e+01 1.55571619e+01 + 1.55571619e+01 1.55571619e+01 1.83516100e+01 1.83516100e+01 + 3.71209708e+01 7.09918240e+01 7.09918240e+01 1.06404110e+02 + 2.90684450e+02 2.90684450e+02 2.97612082e+02 8.36345264e+02] +beta-Ag nocc = 2 HOMO = -1.53071614225275 LUMO = -0.123283338108594 + mo_energy = [-2.12781129e+01 -1.53071614e+00 -1.23283338e-01 1.29923598e-01 + 1.29923598e-01 4.08850447e-01 8.92160064e-01 8.92160064e-01 + 2.20014796e+00 2.20014796e+00 2.20014796e+00 2.36427330e+00 + 2.80843310e+00 2.80843310e+00 6.52936580e+00 6.52936580e+00 + 6.52936580e+00 7.71346977e+00 7.71346977e+00 8.64178838e+00 + 1.84424643e+01 1.84424643e+01 1.84424643e+01 2.09329179e+01 + 2.09329179e+01 2.74695728e+01 6.02347203e+01 6.02347203e+01 + 8.01551392e+01 1.80378939e+02 1.80378939e+02 2.17919952e+02 + 2.44974662e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02 + 5.55713673e+02 5.81471785e+02 2.06697425e+03] +beta-B1g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B2g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-B3g nocc = 0 + mo_energy = [1.29923598e-01 8.92160064e-01 2.20014796e+00 2.20014796e+00 + 2.80843310e+00 6.52936580e+00 6.52936580e+00 7.71346977e+00 + 1.84424643e+01 1.84424643e+01 2.09329179e+01 6.02347203e+01 + 1.80378939e+02 2.44974662e+02 2.44974662e+02 5.55713673e+02] +beta-Au nocc = 0 + mo_energy = [ 0.65563675 2.43033423 5.68153437 5.68153437 6.83860538 + 15.61118477 15.61118477 18.46886168 71.05227358 290.69872448] +beta-B1u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B2u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +beta-B3u nocc = 0 + mo_energy = [-3.82344689e-01 -7.24927949e-02 2.40351252e-01 6.55636749e-01 + 6.55636749e-01 1.28013483e+00 2.43033423e+00 2.43033423e+00 + 4.27626600e+00 5.68153437e+00 5.68153437e+00 5.68153437e+00 + 6.83860538e+00 6.83860538e+00 1.27047461e+01 1.56111848e+01 + 1.56111848e+01 1.56111848e+01 1.84688617e+01 1.84688617e+01 + 3.71919142e+01 7.10522736e+01 7.10522736e+01 1.06435002e+02 + 2.90698724e+02 2.90698724e+02 2.97623244e+02 8.36348801e+02] +multiplicity = 3.7555583 2S+1 = 4.0027782 +E1 = -98.47034784216959 Ecoul = 24.093366075353448 +Extra cycle E= -74.3769817668161 delta_E= -4.26e-14 |g|= 2.34e-12 |ddm|= 9.32e-13 + CPU time for scf_cycle 113.55 sec, wall time 35.85 sec + CPU time for SCF 113.60 sec, wall time 35.98 sec +converged SCF energy = -74.3769817668161 = 3.7555583 2S+1 = 4.0027782 diff --git a/O+/NR/AE/PySCF-MRCC/aCV6Z/CC5/mrcc.out b/O+/NR/AE/PySCF-MRCC/aCV6Z/CC5/mrcc.out new file mode 100644 index 0000000..461575b --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV6Z/CC5/mrcc.out @@ -0,0 +1,343 @@ +Starting run at: Sat Feb 15 18:16:40 EST 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-02-15 18:16:41 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV6Z-MOLP +iface=cfour +uncontract=off +calc=CC(5) +ccprog=mrcc +mem=1950GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+1 +mult=4 +refdet=serialno +1,2 +3-5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv6z-molp + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(5) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+1 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1950gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-02-15 18:16:42 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 80 + Number of diagrams in T^5 equations: 99 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 4.4818E+16 + Probable CPU time per iteration step (hours): 448182.12 + Required memory (Mbytes): 14974454.1 + Number of intermediates: 141 + Number of intermediates to be stored: 56 + Length of intermediate file (Mbytes): 99599.2 + + ************************ 2025-02-15 18:16:44 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 5 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 462 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 291 + Number of 2 -fold excitations: 105751 + Number of 3 -fold excitations: 20726740 + Number of 4 -fold excitations: 1982499614 + Number of 5 -fold excitations: 92816310076 + Total number of configurations: 94819642473 + Calculation of coupling coefficients... + + Fatal error in xmrcc. + Program will stop. + + ************************ 2025-02-16 06:45:14 ************************* + Error at the termination of mrcc. + ********************************************************************** +Program finished with exit code 1 at: Sun Feb 16 06:45:14 EST 2025 diff --git a/O+/NR/AE/PySCF-MRCC/aCV6Z/CC5/pyscf.out b/O+/NR/AE/PySCF-MRCC/aCV6Z/CC5/pyscf.out new file mode 100644 index 0000000..a439369 --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV6Z/CC5/pyscf.out @@ -0,0 +1,6704 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Cation/+1/AE/aCV6Z/CC-5/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCV6Z-MOLP.gbs', 'O') + }, + charge = 1, + spin = 3, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 64000, +) +mf = mol.UHF().set(conv_tol=1e-9,max_cycle=9999,ddm_tol=1e-11,direct_scf_tol=1e-11,chkfile=name+'.chk',init_guess='atom',irrep_nelec={'Ag': 4, 'B3u':1 , 'B2u':1 ,'B1u':1 }) +mf.kernel() + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nc10144.narval.calcul.quebec', release='4.18.0-553.40.1.el8_10.x86_64', version='#1 SMP Thu Feb 13 13:28:49 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Sat Feb 15 02:29:28 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 64000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 7 +[INPUT] charge = 1 +[INPUT] spin (= nelec alpha-beta = 2S) = 3 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [1 /1 ] 317.096 1 +[INPUT] 0 0 [1 /1 ] 160.393 1 +[INPUT] 0 0 [1 /1 ] 81.129 1 +[INPUT] 0 0 [1 /1 ] 41.037 1 +[INPUT] 0 0 [1 /1 ] 20.757 1 +[INPUT] 0 0 [16 /2 ] 570800 6e-06 -1e-06 + 85480 4.3e-05 -1e-05 + 19460 0.000227 -5.1e-05 + 5512 0.000956 -0.000217 + 1798 0.003473 -0.000792 + 648.9 0.011198 -0.002559 + 253.1 0.032388 -0.007533 + 104.9 0.08286 -0.019789 + 45.65 0.179584 -0.046063 + 20.62 0.305221 -0.089196 + 9.587 0.340893 -0.137542 + 4.493 0.177426 -0.105119 + 1.837 0.020491 0.144771 + 0.8349 -0.000968 0.441463 + 0.3658 0.001057 0.444681 + 0.157 -9.7e-05 0.128243 +[INPUT] 0 0 [1 /1 ] 4.493 1 +[INPUT] 0 0 [1 /1 ] 1.837 1 +[INPUT] 0 0 [1 /1 ] 0.8349 1 +[INPUT] 0 0 [1 /1 ] 0.3658 1 +[INPUT] 0 0 [1 /1 ] 0.157 1 +[INPUT] 0 0 [1 /1 ] 0.05935 1 +[INPUT] 1 0 [1 /1 ] 358.911 1 +[INPUT] 1 0 [1 /1 ] 161.818 1 +[INPUT] 1 0 [1 /1 ] 72.957 1 +[INPUT] 1 0 [1 /1 ] 32.893 1 +[INPUT] 1 0 [1 /1 ] 14.83 1 +[INPUT] 1 0 [1 /1 ] 2.732 1 +[INPUT] 1 0 [1 /1 ] 1.227 1 +[INPUT] 1 0 [10 /1 ] 525.6 0.000167 + 124.6 0.001433 + 40.34 0.007548 + 15.18 0.028595 + 6.245 0.084389 + 2.732 0.187483 + 1.227 0.297906 + 0.5492 0.338558 + 0.2418 0.247261 + 0.1025 0.070033 +[INPUT] 1 0 [1 /1 ] 0.5492 1 +[INPUT] 1 0 [1 /1 ] 0.2418 1 +[INPUT] 1 0 [1 /1 ] 0.1025 1 +[INPUT] 2 0 [1 /1 ] 250.83 1 +[INPUT] 2 0 [1 /1 ] 108.163 1 +[INPUT] 2 0 [1 /1 ] 46.642 1 +[INPUT] 2 0 [1 /1 ] 20.113 1 +[INPUT] 2 0 [1 /1 ] 8.253 1 +[INPUT] 2 0 [1 /1 ] 3.597 1 +[INPUT] 2 0 [1 /1 ] 1.568 1 +[INPUT] 2 0 [1 /1 ] 0.684 1 +[INPUT] 2 0 [1 /1 ] 0.298 1 +[INPUT] 3 0 [1 /1 ] 136.111 1 +[INPUT] 3 0 [1 /1 ] 48.855 1 +[INPUT] 3 0 [1 /1 ] 17.536 1 +[INPUT] 3 0 [1 /1 ] 5.43 1 +[INPUT] 3 0 [1 /1 ] 2.416 1 +[INPUT] 3 0 [1 /1 ] 1.075 1 +[INPUT] 3 0 [1 /1 ] 0.478 1 +[INPUT] 4 0 [1 /1 ] 81.628 1 +[INPUT] 4 0 [1 /1 ] 24.065 1 +[INPUT] 4 0 [1 /1 ] 5.211 1 +[INPUT] 4 0 [1 /1 ] 2.19 1 +[INPUT] 4 0 [1 /1 ] 0.92 1 +[INPUT] 5 0 [1 /1 ] 62.85 1 +[INPUT] 5 0 [1 /1 ] 3.872 1 +[INPUT] 5 0 [1 /1 ] 1.505 1 +[INPUT] 6 0 [1 /1 ] 2.773 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 50 +num. orbitals of irrep B1g = 22 +num. orbitals of irrep B2g = 22 +num. orbitals of irrep B3g = 22 +num. orbitals of irrep Au = 13 +num. orbitals of irrep B1u = 34 +num. orbitals of irrep B2u = 34 +num. orbitals of irrep B3u = 34 +number of shells = 48 +number of NR pGTOs = 272 +number of NR cGTOs = 231 +basis = {'O': [[0, [317.096, 1.0]], [0, [160.393, 1.0]], [0, [81.129, 1.0]], [0, [41.037, 1.0]], [0, [20.757, 1.0]], [0, [570800.0, 6e-06, -1e-06], [85480.0, 4.3e-05, -1e-05], [19460.0, 0.000227, -5.1e-05], [5512.0, 0.000956, -0.000217], [1798.0, 0.003473, -0.000792], [648.9, 0.011198, -0.002559], [253.1, 0.032388, -0.007533], [104.9, 0.08286, -0.019789], [45.65, 0.179584, -0.046063], [20.62, 0.305221, -0.089196], [9.587, 0.340893, -0.137542], [4.493, 0.177426, -0.105119], [1.837, 0.020491, 0.144771], [0.8349, -0.000968, 0.441463], [0.3658, 0.001057, 0.444681], [0.157, -9.7e-05, 0.128243]], [0, [4.493, 1.0]], [0, [1.837, 1.0]], [0, [0.8349, 1.0]], [0, [0.3658, 1.0]], [0, [0.157, 1.0]], [0, [0.05935, 1.0]], [1, [358.911, 1.0]], [1, [161.818, 1.0]], [1, [72.957, 1.0]], [1, [32.893, 1.0]], [1, [14.83, 1.0]], [1, [2.732, 1.0]], [1, [1.227, 1.0]], [1, [525.6, 0.000167], [124.6, 0.001433], [40.34, 0.007548], [15.18, 0.028595], [6.245, 0.084389], [2.732, 0.187483], [1.227, 0.297906], [0.5492, 0.338558], [0.2418, 0.247261], [0.1025, 0.070033]], [1, [0.5492, 1.0]], [1, [0.2418, 1.0]], [1, [0.1025, 1.0]], [2, [250.83, 1.0]], [2, [108.163, 1.0]], [2, [46.642, 1.0]], [2, [20.113, 1.0]], [2, [8.253, 1.0]], [2, [3.597, 1.0]], [2, [1.568, 1.0]], [2, [0.684, 1.0]], [2, [0.298, 1.0]], [3, [136.111, 1.0]], [3, [48.855, 1.0]], [3, [17.536, 1.0]], [3, [5.43, 1.0]], [3, [2.416, 1.0]], [3, [1.075, 1.0]], [3, [0.478, 1.0]], [4, [81.628, 1.0]], [4, [24.065, 1.0]], [4, [5.211, 1.0]], [4, [2.19, 1.0]], [4, [0.92, 1.0]], [5, [62.85, 1.0]], [5, [3.872, 1.0]], [5, [1.505, 1.0]], [6, [2.773, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [317.096] +bas 1, expnt(s) = [160.393] +bas 2, expnt(s) = [81.129] +bas 3, expnt(s) = [41.037] +bas 4, expnt(s) = [20.757] +bas 5, expnt(s) = [5.708e+05 8.548e+04 1.946e+04 5.512e+03 1.798e+03 6.489e+02 2.531e+02 + 1.049e+02 4.565e+01 2.062e+01 9.587e+00 4.493e+00 1.837e+00 8.349e-01 + 3.658e-01 1.570e-01] +bas 6, expnt(s) = [4.493] +bas 7, expnt(s) = [1.837] +bas 8, expnt(s) = [0.8349] +bas 9, expnt(s) = [0.3658] +bas 10, expnt(s) = [0.157] +bas 11, expnt(s) = [0.05935] +bas 12, expnt(s) = [358.911] +bas 13, expnt(s) = [161.818] +bas 14, expnt(s) = [72.957] +bas 15, expnt(s) = [32.893] +bas 16, expnt(s) = [14.83] +bas 17, expnt(s) = [2.732] +bas 18, expnt(s) = [1.227] +bas 19, expnt(s) = [5.256e+02 1.246e+02 4.034e+01 1.518e+01 6.245e+00 2.732e+00 1.227e+00 + 5.492e-01 2.418e-01 1.025e-01] +bas 20, expnt(s) = [0.5492] +bas 21, expnt(s) = [0.2418] +bas 22, expnt(s) = [0.1025] +bas 23, expnt(s) = [250.83] +bas 24, expnt(s) = [108.163] +bas 25, expnt(s) = [46.642] +bas 26, expnt(s) = [20.113] +bas 27, expnt(s) = [8.253] +bas 28, expnt(s) = [3.597] +bas 29, expnt(s) = [1.568] +bas 30, expnt(s) = [0.684] +bas 31, expnt(s) = [0.298] +bas 32, expnt(s) = [136.111] +bas 33, expnt(s) = [48.855] +bas 34, expnt(s) = [17.536] +bas 35, expnt(s) = [5.43] +bas 36, expnt(s) = [2.416] +bas 37, expnt(s) = [1.075] +bas 38, expnt(s) = [0.478] +bas 39, expnt(s) = [81.628] +bas 40, expnt(s) = [24.065] +bas 41, expnt(s) = [5.211] +bas 42, expnt(s) = [2.19] +bas 43, expnt(s) = [0.92] +bas 44, expnt(s) = [62.85] +bas 45, expnt(s) = [3.872] +bas 46, expnt(s) = [1.505] +bas 47, expnt(s) = [2.773] +CPU time: 0.99 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 1 1 0 24 25 0] + [ 0 0 1 1 0 26 27 0] + [ 0 0 1 1 0 28 29 0] + [ 0 0 1 1 0 30 31 0] + [ 0 0 1 1 0 32 33 0] + [ 0 0 16 2 0 34 50 0] + [ 0 0 1 1 0 82 83 0] + [ 0 0 1 1 0 84 85 0] + [ 0 0 1 1 0 86 87 0] + [ 0 0 1 1 0 88 89 0] + [ 0 0 1 1 0 90 91 0] + [ 0 0 1 1 0 92 93 0] + [ 0 1 1 1 0 94 95 0] + [ 0 1 1 1 0 96 97 0] + [ 0 1 1 1 0 98 99 0] + [ 0 1 1 1 0 100 101 0] + [ 0 1 1 1 0 102 103 0] + [ 0 1 1 1 0 104 105 0] + [ 0 1 1 1 0 106 107 0] + [ 0 1 10 1 0 108 118 0] + [ 0 1 1 1 0 128 129 0] + [ 0 1 1 1 0 130 131 0] + [ 0 1 1 1 0 132 133 0] + [ 0 2 1 1 0 134 135 0] + [ 0 2 1 1 0 136 137 0] + [ 0 2 1 1 0 138 139 0] + [ 0 2 1 1 0 140 141 0] + [ 0 2 1 1 0 142 143 0] + [ 0 2 1 1 0 144 145 0] + [ 0 2 1 1 0 146 147 0] + [ 0 2 1 1 0 148 149 0] + [ 0 2 1 1 0 150 151 0] + [ 0 3 1 1 0 152 153 0] + [ 0 3 1 1 0 154 155 0] + [ 0 3 1 1 0 156 157 0] + [ 0 3 1 1 0 158 159 0] + [ 0 3 1 1 0 160 161 0] + [ 0 3 1 1 0 162 163 0] + [ 0 3 1 1 0 164 165 0] + [ 0 4 1 1 0 166 167 0] + [ 0 4 1 1 0 168 169 0] + [ 0 4 1 1 0 170 171 0] + [ 0 4 1 1 0 172 173 0] + [ 0 4 1 1 0 174 175 0] + [ 0 5 1 1 0 176 177 0] + [ 0 5 1 1 0 178 179 0] + [ 0 5 1 1 0 180 181 0] + [ 0 6 1 1 0 182 183 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 3.17096000e+02 1.89848905e+02 1.60393000e+02 1.13868626e+02 + 8.11290000e+01 6.82962906e+01 4.10370000e+01 4.09634690e+01 + 2.07570000e+01 2.45690556e+01 5.70800000e+05 8.54800000e+04 + 1.94600000e+04 5.51200000e+03 1.79800000e+03 6.48900000e+02 + 2.53100000e+02 1.04900000e+02 4.56500000e+01 2.06200000e+01 + 9.58700000e+00 4.49300000e+00 1.83700000e+00 8.34900000e-01 + 3.65800000e-01 1.57000000e-01 3.14796090e-01 5.43102681e-01 + 9.44926634e-01 1.54509400e+00 2.42276982e+00 3.63738189e+00 + 5.19240244e+00 6.86185681e+00 7.96825701e+00 7.46184138e+00 + 4.69240226e+00 1.38335831e+00 8.16883505e-02 -2.13607408e-03 + 1.25609611e-03 -6.11239736e-05 -5.24660311e-02 -1.26302988e-01 + -2.12296357e-01 -3.50717050e-01 -5.52500513e-01 -8.31225495e-01 + -1.20768123e+00 -1.63878018e+00 -2.04384541e+00 -2.18060555e+00 + -1.89327029e+00 -8.19594006e-01 5.77136685e-01 9.74171444e-01 + 5.28441100e-01 8.08115891e-02 4.49300000e+00 7.79681695e+00 + 1.83700000e+00 3.98654703e+00 8.34900000e-01 2.20668768e+00 + 3.65800000e-01 1.18835938e+00 1.57000000e-01 6.30143939e-01 + 5.93500000e-02 3.03794961e-01 3.58911000e+02 4.55740741e+03 + 1.61818000e+02 1.68371247e+03 7.29570000e+01 6.22039698e+02 + 3.28930000e+01 2.29807262e+02 1.48300000e+01 8.49006141e+01 + 2.73200000e+00 1.02467293e+01 1.22700000e+00 3.76738580e+00 + 5.25600000e+02 1.24600000e+02 4.03400000e+01 1.51800000e+01 + 6.24500000e+00 2.73200000e+00 1.22700000e+00 5.49200000e-01 + 2.41800000e-01 1.02500000e-01 1.22608296e+00 1.74031528e+00 + 2.23864871e+00 2.49956253e+00 2.43044381e+00 1.92108665e+00 + 1.12232631e+00 4.66960808e-01 1.22309498e-01 1.18492743e-02 + 5.49200000e-01 1.37926448e+00 2.41800000e-01 4.94657688e-01 + 1.02500000e-01 1.69195662e-01 2.50830000e+02 4.12518541e+04 + 1.08163000e+02 9.46601424e+03 4.66420000e+01 2.17214806e+03 + 2.01130000e+01 4.98441139e+02 8.25300000e+00 1.04857649e+02 + 3.59700000e+00 2.45146192e+01 1.56800000e+00 5.73304021e+00 + 6.84000000e-01 1.34238646e+00 2.98000000e-01 3.13622959e-01 + 1.36111000e+02 1.24815959e+05 4.88550000e+01 1.24467410e+04 + 1.75360000e+01 1.24123516e+03 5.43000000e+00 8.87789447e+01 + 2.41600000e+00 1.43541822e+01 1.07500000e+00 2.32102280e+00 + 4.78000000e-01 3.74734026e-01 8.16280000e+01 2.37945108e+05 + 2.40650000e+01 8.27428040e+03 5.21100000e+00 1.23155001e+02 + 2.19000000e+00 1.13537785e+01 9.20000000e-01 1.04552790e+00 + 6.28500000e+01 5.54300056e+05 3.87200000e+00 6.45717622e+01 + 1.50500000e+00 2.99396267e+00 2.77300000e+00 2.01545491e+01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-11 +SCF max_cycles = 9999 +direct_scf = True +direct_scf_tol = 1e-11 +chkfile to save SCF result = out.chk +max_memory 64000 MB (current use 90 MB) +number electrons alpha = 5 beta = 2 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 13610821.409334904 +Set gradient conv threshold to 3.16228e-05 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = AtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmpa5o52p5l +max_memory 64000 MB (current use 92 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999733486016561 +E1 = -103.09133086640115 E_coul = 28.805710005478957 +init E= -74.2856208609222 +l = 0 e_0 = -20.7015061 +l = 0 e_1 = -1.26313492 +l = 0 e_2 = 0.104742457 +l = 0 e_3 = 0.58376011 +l = 0 e_4 = 2.04653661 +l = 0 e_5 = 6.08760175 +l = 0 e_6 = 17.1788679 +l = 0 e_7 = 45.6507191 +l = 0 e_8 = 111.897867 +l = 0 e_9 = 256.098423 +l = 0 e_10 = 567.607453 +l = 0 e_11 = 1269.31419 +l = 0 e_12 = 4066.61898 +l = 1 e_0 = -0.391072864 +l = 1 e_1 = 0.25957743 +l = 1 e_2 = 1.0300824 +l = 1 e_3 = 2.89612108 +l = 1 e_4 = 7.31462295 +l = 1 e_5 = 18.0315576 +l = 1 e_6 = 44.8077428 +l = 1 e_7 = 110.180029 +l = 1 e_8 = 264.505473 +l = 1 e_9 = 632.037047 +l = 1 e_10 = 1546.42582 +l = 2 e_0 = 0.808799816 +l = 2 e_1 = 2.34986737 +l = 2 e_2 = 5.78248865 +l = 2 e_3 = 13.7446446 +l = 2 e_4 = 32.8078877 +l = 2 e_5 = 80.3516653 +l = 2 e_6 = 197.394761 +l = 2 e_7 = 484.31628 +l = 2 e_8 = 1222.25739 +l = 3 e_0 = 1.83421353 +l = 3 e_1 = 5.01489557 +l = 3 e_2 = 11.8513348 +l = 3 e_3 = 27.7456065 +l = 3 e_4 = 78.3306227 +l = 3 e_5 = 230.629136 +l = 3 e_6 = 688.536416 +l = 4 e_0 = 4.51911967 +l = 4 e_1 = 12.3122573 +l = 4 e_2 = 30.909181 +l = 4 e_3 = 122.917093 +l = 4 e_4 = 451.518472 +l = 5 e_0 = 9.06224168 +l = 5 e_1 = 25.7918753 +l = 5 e_2 = 385.895822 +l = 6 e_0 = 19.8856333 + CPU time for initialize scf 25.43 sec, wall time 7.16 sec +l = 0 e_0 = -20.7015061 +l = 0 e_1 = -1.26313492 +l = 0 e_2 = 0.104742457 +l = 0 e_3 = 0.58376011 +l = 0 e_4 = 2.04653661 +l = 0 e_5 = 6.08760175 +l = 0 e_6 = 17.1788679 +l = 0 e_7 = 45.6507191 +l = 0 e_8 = 111.897867 +l = 0 e_9 = 256.098423 +l = 0 e_10 = 567.607453 +l = 0 e_11 = 1269.31419 +l = 0 e_12 = 4066.61898 +l = 1 e_0 = -0.391072864 +l = 1 e_1 = 0.25957743 +l = 1 e_2 = 1.0300824 +l = 1 e_3 = 2.89612108 +l = 1 e_4 = 7.31462295 +l = 1 e_5 = 18.0315576 +l = 1 e_6 = 44.8077428 +l = 1 e_7 = 110.180029 +l = 1 e_8 = 264.505473 +l = 1 e_9 = 632.037047 +l = 1 e_10 = 1546.42582 +l = 2 e_0 = 0.808799816 +l = 2 e_1 = 2.34986737 +l = 2 e_2 = 5.78248865 +l = 2 e_3 = 13.7446446 +l = 2 e_4 = 32.8078877 +l = 2 e_5 = 80.3516653 +l = 2 e_6 = 197.394761 +l = 2 e_7 = 484.31628 +l = 2 e_8 = 1222.25739 +l = 3 e_0 = 1.83421353 +l = 3 e_1 = 5.01489557 +l = 3 e_2 = 11.8513348 +l = 3 e_3 = 27.7456065 +l = 3 e_4 = 78.3306227 +l = 3 e_5 = 230.629136 +l = 3 e_6 = 688.536416 +l = 4 e_0 = 4.51911967 +l = 4 e_1 = 12.3122573 +l = 4 e_2 = 30.909181 +l = 4 e_3 = 122.917093 +l = 4 e_4 = 451.518472 +l = 5 e_0 = 9.06224168 +l = 5 e_1 = 25.7918753 +l = 5 e_2 = 385.895822 +l = 6 e_0 = 19.8856333 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.39171476234503 E_coul = 28.095851320120858 +cycle= 1 E= -74.2958634422242 delta_E= -0.0102 |g|= 0 |ddm|= 1.06 + CPU time for cycle= 1 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=0.135147 +diis-c [-0.01826476 1. ] +l = 0 e_0 = -20.8754651 +l = 0 e_1 = -1.33206826 +l = 0 e_2 = 0.101382222 +l = 0 e_3 = 0.569863504 +l = 0 e_4 = 2.01261756 +l = 0 e_5 = 6.01969889 +l = 0 e_6 = 17.0687369 +l = 0 e_7 = 45.5060864 +l = 0 e_8 = 111.731436 +l = 0 e_9 = 255.918567 +l = 0 e_10 = 567.417728 +l = 0 e_11 = 1269.11454 +l = 0 e_12 = 4066.40666 +l = 1 e_0 = -0.446810748 +l = 1 e_1 = 0.253893044 +l = 1 e_2 = 1.00879856 +l = 1 e_3 = 2.85033801 +l = 1 e_4 = 7.23609535 +l = 1 e_5 = 17.916089 +l = 1 e_6 = 44.6601994 +l = 1 e_7 = 110.011393 +l = 1 e_8 = 264.323602 +l = 1 e_9 = 631.845084 +l = 1 e_10 = 1546.22332 +l = 2 e_0 = 0.795991017 +l = 2 e_1 = 2.31557377 +l = 2 e_2 = 5.71998271 +l = 2 e_3 = 13.6466546 +l = 2 e_4 = 32.6748584 +l = 2 e_5 = 80.1919292 +l = 2 e_6 = 197.218683 +l = 2 e_7 = 484.129136 +l = 2 e_8 = 1222.05941 +l = 3 e_0 = 1.82141566 +l = 3 e_1 = 4.97539925 +l = 3 e_2 = 11.7746493 +l = 3 e_3 = 27.6270796 +l = 3 e_4 = 78.1726103 +l = 3 e_5 = 230.451621 +l = 3 e_6 = 688.346269 +l = 4 e_0 = 4.49459632 +l = 4 e_1 = 12.2472317 +l = 4 e_2 = 30.7953597 +l = 4 e_3 = 122.751142 +l = 4 e_4 = 451.334959 +l = 5 e_0 = 9.02399264 +l = 5 e_1 = 25.699949 +l = 5 e_2 = 385.715995 +l = 6 e_0 = 19.820977 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.75799124214082 E_coul = 28.460887958937143 +cycle= 2 E= -74.2971032832037 delta_E= -0.00124 |g|= 0 |ddm|= 0.0881 + CPU time for cycle= 2 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=0.058475 +diis-c [-3.10862185e-04 2.93833228e-01 7.06166772e-01] +l = 0 e_0 = -20.8110868 +l = 0 e_1 = -1.30987237 +l = 0 e_2 = 0.102501692 +l = 0 e_3 = 0.574134069 +l = 0 e_4 = 2.02390137 +l = 0 e_5 = 6.04370648 +l = 0 e_6 = 17.1088971 +l = 0 e_7 = 45.5594611 +l = 0 e_8 = 111.793084 +l = 0 e_9 = 255.985265 +l = 0 e_10 = 567.487933 +l = 0 e_11 = 1269.18755 +l = 0 e_12 = 4066.48204 +l = 1 e_0 = -0.425537571 +l = 1 e_1 = 0.256179303 +l = 1 e_2 = 1.01693483 +l = 1 e_3 = 2.867393 +l = 1 e_4 = 7.26503267 +l = 1 e_5 = 17.958572 +l = 1 e_6 = 44.714556 +l = 1 e_7 = 110.073721 +l = 1 e_8 = 264.391013 +l = 1 e_9 = 631.916074 +l = 1 e_10 = 1546.29707 +l = 2 e_0 = 0.800552719 +l = 2 e_1 = 2.32814326 +l = 2 e_2 = 5.74289104 +l = 2 e_3 = 13.682795 +l = 2 e_4 = 32.7240571 +l = 2 e_5 = 80.2510275 +l = 2 e_6 = 197.284041 +l = 2 e_7 = 484.198736 +l = 2 e_8 = 1222.1323 +l = 3 e_0 = 1.82598163 +l = 3 e_1 = 4.98967164 +l = 3 e_2 = 11.8027484 +l = 3 e_3 = 27.6708603 +l = 3 e_4 = 78.2310367 +l = 3 e_5 = 230.51758 +l = 3 e_6 = 688.417076 +l = 4 e_0 = 4.5033008 +l = 4 e_1 = 12.2708971 +l = 4 e_2 = 30.8373992 +l = 4 e_3 = 122.812481 +l = 4 e_4 = 451.40336 +l = 5 e_0 = 9.0376245 +l = 5 e_1 = 25.733745 +l = 5 e_2 = 385.782791 +l = 6 e_0 = 19.8444117 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62708139845552 E_coul = 28.329600515351036 +cycle= 3 E= -74.2974808831045 delta_E= -0.000378 |g|= 0 |ddm|= 0.0268 + CPU time for cycle= 3 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=0.00671669 +diis-c [-2.16656416e-06 -9.48843429e-02 -1.01764588e-01 1.19664893e+00] +l = 0 e_0 = -20.8145192 +l = 0 e_1 = -1.31203622 +l = 0 e_2 = 0.102379271 +l = 0 e_3 = 0.57365748 +l = 0 e_4 = 2.02295789 +l = 0 e_5 = 6.04213902 +l = 0 e_6 = 17.1065833 +l = 0 e_7 = 45.5565242 +l = 0 e_8 = 111.789814 +l = 0 e_9 = 255.981945 +l = 0 e_10 = 567.484761 +l = 0 e_11 = 1269.18465 +l = 0 e_12 = 4066.47941 +l = 1 e_0 = -0.426475835 +l = 1 e_1 = 0.256085122 +l = 1 e_2 = 1.0165405 +l = 1 e_3 = 2.86652023 +l = 1 e_4 = 7.26347383 +l = 1 e_5 = 17.9562387 +l = 1 e_6 = 44.7115614 +l = 1 e_7 = 110.070387 +l = 1 e_8 = 264.387673 +l = 1 e_9 = 631.912942 +l = 1 e_10 = 1546.29424 +l = 2 e_0 = 0.80024583 +l = 2 e_1 = 2.32744158 +l = 2 e_2 = 5.74162822 +l = 2 e_3 = 13.680835 +l = 2 e_4 = 32.7213452 +l = 2 e_5 = 80.247744 +l = 2 e_6 = 197.280588 +l = 2 e_7 = 484.195447 +l = 2 e_8 = 1222.12934 +l = 3 e_0 = 1.82567332 +l = 3 e_1 = 4.98884224 +l = 3 e_2 = 11.8012186 +l = 3 e_3 = 27.6684676 +l = 3 e_4 = 78.2277284 +l = 3 e_5 = 230.514041 +l = 3 e_6 = 688.413843 +l = 4 e_0 = 4.50274024 +l = 4 e_1 = 12.2695916 +l = 4 e_2 = 30.8351297 +l = 4 e_3 = 122.808972 +l = 4 e_4 = 451.399857 +l = 5 e_0 = 9.03679305 +l = 5 e_1 = 25.7319422 +l = 5 e_2 = 385.77914 +l = 6 e_0 = 19.8431068 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63493563705607 E_coul = 28.337450369736263 +cycle= 4 E= -74.2974852673198 delta_E= -4.38e-06 |g|= 0 |ddm|= 0.00557 + CPU time for cycle= 4 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=0.000275619 +diis-c [-4.96430877e-09 1.54471394e-03 1.93703850e-03 -5.87128064e-02 + 1.05523105e+00] +l = 0 e_0 = -20.8146588 +l = 0 e_1 = -1.31213708 +l = 0 e_2 = 0.102364565 +l = 0 e_3 = 0.573623011 +l = 0 e_4 = 2.02289628 +l = 0 e_5 = 6.04204823 +l = 0 e_6 = 17.106468 +l = 0 e_7 = 45.5563931 +l = 0 e_8 = 111.789678 +l = 0 e_9 = 255.981818 +l = 0 e_10 = 567.48465 +l = 0 e_11 = 1269.18456 +l = 0 e_12 = 4066.47936 +l = 1 e_0 = -0.426529335 +l = 1 e_1 = 0.256072002 +l = 1 e_2 = 1.01650488 +l = 1 e_3 = 2.86645901 +l = 1 e_4 = 7.26338483 +l = 1 e_5 = 17.9561246 +l = 1 e_6 = 44.7114293 +l = 1 e_7 = 110.07025 +l = 1 e_8 = 264.387545 +l = 1 e_9 = 631.912835 +l = 1 e_10 = 1546.29416 +l = 2 e_0 = 0.800214939 +l = 2 e_1 = 2.32738718 +l = 2 e_2 = 5.74154714 +l = 2 e_3 = 13.6807299 +l = 2 e_4 = 32.721218 +l = 2 e_5 = 80.2476028 +l = 2 e_6 = 197.280449 +l = 2 e_7 = 484.195327 +l = 2 e_8 = 1222.12925 +l = 3 e_0 = 1.82563807 +l = 3 e_1 = 4.9887771 +l = 3 e_2 = 11.8011263 +l = 3 e_3 = 27.6683485 +l = 3 e_4 = 78.2275841 +l = 3 e_5 = 230.513898 +l = 3 e_6 = 688.413728 +l = 4 e_0 = 4.50268626 +l = 4 e_1 = 12.2695056 +l = 4 e_2 = 30.8350137 +l = 4 e_3 = 122.808822 +l = 4 e_4 = 451.399721 +l = 5 e_0 = 9.03672434 +l = 5 e_1 = 25.7318396 +l = 5 e_2 = 385.778992 +l = 6 e_0 = 19.8430192 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63524650031971 E_coul = 28.3377612239533 +cycle= 5 E= -74.2974852763664 delta_E= -9.05e-09 |g|= 0 |ddm|= 0.000299 + CPU time for cycle= 5 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.15188e-05 +diis-c [-1.01377208e-11 -8.37686399e-05 -1.60251458e-04 7.57184975e-03 + -1.84506132e-01 1.17717830e+00] +l = 0 e_0 = -20.8146605 +l = 0 e_1 = -1.31214048 +l = 0 e_2 = 0.102363283 +l = 0 e_3 = 0.573621363 +l = 0 e_4 = 2.02289375 +l = 0 e_5 = 6.04204533 +l = 0 e_6 = 17.1064658 +l = 0 e_7 = 45.5563912 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981816 +l = 0 e_10 = 567.484648 +l = 0 e_11 = 1269.18456 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531499 +l = 1 e_1 = 0.256071071 +l = 1 e_2 = 1.01650276 +l = 1 e_3 = 2.86645619 +l = 1 e_4 = 7.26338199 +l = 1 e_5 = 17.9561224 +l = 1 e_6 = 44.7114275 +l = 1 e_7 = 110.070249 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912833 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212445 +l = 2 e_1 = 2.32738422 +l = 2 e_2 = 5.74154404 +l = 2 e_3 = 13.6807275 +l = 2 e_4 = 32.7212162 +l = 2 e_5 = 80.2476011 +l = 2 e_6 = 197.280447 +l = 2 e_7 = 484.195324 +l = 2 e_8 = 1222.12925 +l = 3 e_0 = 1.82563502 +l = 3 e_1 = 4.98877358 +l = 3 e_2 = 11.8011236 +l = 3 e_3 = 27.6683465 +l = 3 e_4 = 78.2275824 +l = 3 e_5 = 230.513896 +l = 3 e_6 = 688.413726 +l = 4 e_0 = 4.50268239 +l = 4 e_1 = 12.2695025 +l = 4 e_2 = 30.8350118 +l = 4 e_3 = 122.80882 +l = 4 e_4 = 451.399719 +l = 5 e_0 = 9.03672041 +l = 5 e_1 = 25.7318372 +l = 5 e_2 = 385.77899 +l = 6 e_0 = 19.8430159 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523577481479 E_coul = 28.337750498400332 +cycle= 6 E= -74.2974852764144 delta_E= -4.8e-11 |g|= 0 |ddm|= 1.61e-05 + CPU time for cycle= 6 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.19234e-06 +diis-c [-9.95323254e-14 -1.47899196e-06 1.46111861e-05 -2.45539589e-04 + 5.66129778e-03 -5.65481699e-02 1.05111928e+00] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363224 +l = 0 e_3 = 0.573621199 +l = 0 e_4 = 2.02289341 +l = 0 e_5 = 6.04204474 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531982 +l = 1 e_1 = 0.256071001 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645576 +l = 1 e_4 = 7.26338134 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212248 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195324 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.82563481 +l = 3 e_1 = 4.98877312 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268204 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671993 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523758701069 E_coul = 28.33775231059614 +cycle= 7 E= -74.2974852764145 delta_E= -9.95e-14 |g|= 0 |ddm|= 8.24e-07 + CPU time for cycle= 7 1.89 sec, wall time 0.47 sec +diis-norm(errvec)=3.97284e-08 +diis-c [-2.86585435e-16 5.58778260e-07 -6.71144680e-07 -6.39282167e-06 + 2.21969082e-04 1.26656213e-03 -1.16975255e-01 1.11549323e+00] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6352375741943 E_coul = 28.337752297779474 +cycle= 8 E= -74.2974852764148 delta_E= -2.84e-13 |g|= 0 |ddm|= 3.59e-08 + CPU time for cycle= 8 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.69569e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.44151839e-16 2.49312417e-07 -1.78985985e-07 -5.15741477e-06 + 1.53090744e-04 9.76411672e-05 -4.53127065e-02 4.90556840e-01 + 5.54510222e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6352375748112 E_coul = 28.337752298396506 +cycle= 9 E= -74.2974852764147 delta_E= 1.42e-13 |g|= 0 |ddm|= 8.3e-10 + CPU time for cycle= 9 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.01692e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.78679319e-16 3.58474372e-01 -3.96217199e-07 2.24448186e-06 + 4.09255251e-06 6.97658286e-04 -3.41022745e-02 3.16662905e-01 + 3.58261399e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757388334 E_coul = 28.33775229746865 +cycle= 10 E= -74.2974852764147 delta_E= 0 |g|= 0 |ddm|= 3.9e-10 + CPU time for cycle= 10 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=8.97438e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.72708110e-16 2.56340136e-01 2.56396192e-01 -5.29660081e-06 + 1.80144475e-04 -8.88595417e-04 -1.08765724e-02 2.42668607e-01 + 2.56185385e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.635237573997 E_coul = 28.33775229758241 +cycle= 11 E= -74.2974852764146 delta_E= 9.95e-14 |g|= 0 |ddm|= 3.06e-10 + CPU time for cycle= 11 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.11827e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.44187651e-16 2.03689950e-01 2.03716805e-01 2.03680608e-01 + 3.43895971e-05 -5.78363317e-05 -9.05780046e-03 1.94428248e-01 + 2.03565636e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363224 +l = 0 e_3 = 0.573621197 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531988 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212245 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757195023 E_coul = 28.337752295535502 +cycle= 12 E= -74.2974852764147 delta_E= -1.42e-13 |g|= 0 |ddm|= 7.03e-10 + CPU time for cycle= 12 1.87 sec, wall time 0.47 sec +diis-norm(errvec)=2.10159e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.32373813e-16 1.67480131e-01 1.67428088e-01 1.67409974e-01 + 1.67242523e-01 9.08255559e-05 -2.73769076e-03 1.65660359e-01 + 1.67425791e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363224 +l = 0 e_3 = 0.573621197 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531988 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212245 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757267428 E_coul = 28.337752296259612 +cycle= 13 E= -74.2974852764147 delta_E= 5.68e-14 |g|= 0 |ddm|= 9.38e-10 + CPU time for cycle= 13 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.74244e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.79127659e-17 1.43437743e-01 1.43392640e-01 1.43379184e-01 + 1.43239274e-01 1.43305915e-01 -2.11577248e-03 1.41966126e-01 + 1.43394891e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757350238 E_coul = 28.337752297087608 +cycle= 14 E= -74.2974852764148 delta_E= -9.95e-14 |g|= 0 |ddm|= 4.53e-10 + CPU time for cycle= 14 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.30776e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757576536 E_coul = 28.337752299350846 +cycle= 15 E= -74.2974852764145 delta_E= 2.7e-13 |g|= 0 |ddm|= 4.84e-10 + CPU time for cycle= 15 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=9.72912e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154344 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757575256 E_coul = 28.337752299337826 +cycle= 16 E= -74.2974852764147 delta_E= -2.27e-13 |g|= 0 |ddm|= 7.64e-10 + CPU time for cycle= 16 1.88 sec, wall time 0.48 sec +diis-norm(errvec)=3.72333e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154344 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757563802 E_coul = 28.337752299223457 +cycle= 17 E= -74.2974852764146 delta_E= 1.71e-13 |g|= 0 |ddm|= 4.57e-11 + CPU time for cycle= 17 1.87 sec, wall time 0.47 sec +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757473314 E_coul = 28.337752298318485 +Extra cycle E= -74.2974852764146 delta_E= -8.53e-14 |g|= 0 |ddm|= 4.57e-11 + CPU time for scf_cycle 59.25 sec, wall time 15.67 sec + CPU time for SCF 59.25 sec, wall time 15.67 sec +Atomic HF for atom O converged. SCF energy = -74.2974852764146 + +Atom O, E = -74.2974852764 +Nelec from initial guess = (np.float64(3.9999999999999956), np.float64(3.9999999999999956)) +E1 = -102.63523757473314 Ecoul = 28.33775229831848 +init E= -74.2974852764147 + CPU time for initialize scf 86.55 sec, wall time 23.20 sec +alpha HOMO (B2u) = -0.426531989013636 LUMO (Ag) = 0.102363223472229 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.31214106460634 LUMO = 0.102363223472229 + mo_energy = [-2.08146614e+01 -1.31214106e+00 1.02363223e-01 5.73621196e-01 + 8.00212244e-01 8.00212244e-01 2.02289340e+00 2.32738384e+00 + 2.32738384e+00 4.50268203e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 5.74154344e+00 6.04204473e+00 1.22695018e+01 + 1.22695018e+01 1.22695018e+01 1.36807267e+01 1.36807267e+01 + 1.71064650e+01 1.98430153e+01 1.98430153e+01 1.98430153e+01 + 1.98430153e+01 3.08350109e+01 3.08350109e+01 3.08350109e+01 + 3.27212153e+01 3.27212153e+01 4.55563903e+01 8.02476001e+01 + 8.02476001e+01 1.11789676e+02 1.22808819e+02 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 1.97280446e+02 2.55981815e+02 + 4.51399718e+02 4.51399718e+02 4.51399718e+02 4.84195323e+02 + 4.84195323e+02 5.67484647e+02 1.22212924e+03 1.22212924e+03 + 1.26918455e+03 4.06647935e+03] +alpha-B1g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +alpha-B2g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +alpha-B3g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8256348 4.98877311 9.03671992 9.03671992 11.80112285 + 25.73183641 25.73183641 27.66834567 78.22758146 230.51389517 + 385.77898931 385.77898931 688.4137251 ] +alpha-B1u nocc = 1 HOMO = -0.426531989013866 LUMO = 0.256071000151972 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +alpha-B2u nocc = 1 HOMO = -0.426531989013636 LUMO = 0.256071000152193 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +alpha-B3u nocc = 1 HOMO = -0.426531989013767 LUMO = 0.256071000152058 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +beta-Ag nocc = 2 HOMO = -1.31214106460634 LUMO = 0.102363223472229 + mo_energy = [-2.08146614e+01 -1.31214106e+00 1.02363223e-01 5.73621196e-01 + 8.00212244e-01 8.00212244e-01 2.02289340e+00 2.32738384e+00 + 2.32738384e+00 4.50268203e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 5.74154344e+00 6.04204473e+00 1.22695018e+01 + 1.22695018e+01 1.22695018e+01 1.36807267e+01 1.36807267e+01 + 1.71064650e+01 1.98430153e+01 1.98430153e+01 1.98430153e+01 + 1.98430153e+01 3.08350109e+01 3.08350109e+01 3.08350109e+01 + 3.27212153e+01 3.27212153e+01 4.55563903e+01 8.02476001e+01 + 8.02476001e+01 1.11789676e+02 1.22808819e+02 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 1.97280446e+02 2.55981815e+02 + 4.51399718e+02 4.51399718e+02 4.51399718e+02 4.84195323e+02 + 4.84195323e+02 5.67484647e+02 1.22212924e+03 1.22212924e+03 + 1.26918455e+03 4.06647935e+03] +beta-B1g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +beta-B2g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +beta-B3g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +beta-Au nocc = 0 + mo_energy = [ 1.8256348 4.98877311 9.03671992 9.03671992 11.80112285 + 25.73183641 25.73183641 27.66834567 78.22758146 230.51389517 + 385.77898931 385.77898931 688.4137251 ] +beta-B1u nocc = 0 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +beta-B2u nocc = 0 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +beta-B3u nocc = 0 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +multiplicity = 3.75 2S+1 = 4 +E1 = -96.46887164957411 Ecoul = 22.254599044309245 +cycle= 1 E= -74.2142726052649 delta_E= 0.0832 |g|= 0.546 |ddm|= 0.606 + CPU time for cycle= 1 3.86 sec, wall time 0.98 sec +diis-norm(errvec)=0.771706 +diis-c [-0.5955304 1. ] +alpha HOMO (B2u) = -1.46976657505824 LUMO (Ag) = -0.167009168385336 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.23465813089555 LUMO = -0.167009168385336 + mo_energy = [-2.19012282e+01 -2.23465813e+00 -1.67009168e-01 2.10186164e-01 + 3.57275096e-01 3.57275096e-01 1.48141016e+00 1.71048502e+00 + 1.71048502e+00 3.94646991e+00 3.94646991e+00 3.94646991e+00 + 4.98789466e+00 4.98789466e+00 5.30794918e+00 1.15152822e+01 + 1.15152822e+01 1.15152822e+01 1.28063865e+01 1.28063865e+01 + 1.62164055e+01 1.90935752e+01 1.90935752e+01 1.90935752e+01 + 1.90935752e+01 2.99200992e+01 2.99200992e+01 2.99200992e+01 + 3.17551686e+01 3.17551686e+01 4.45743706e+01 7.92253059e+01 + 7.92253059e+01 1.10762370e+02 1.21768458e+02 1.21768458e+02 + 1.21768458e+02 1.96231736e+02 1.96231736e+02 2.54933393e+02 + 4.50338371e+02 4.50338371e+02 4.50338371e+02 4.83135622e+02 + 4.83135622e+02 5.66426333e+02 1.22106531e+03 1.22106531e+03 + 1.26812175e+03 4.06541432e+03] +alpha-B1g nocc = 0 + mo_energy = [3.57275096e-01 1.71048502e+00 3.94646991e+00 3.94646991e+00 + 4.98789466e+00 1.15152822e+01 1.15152822e+01 1.28063865e+01 + 1.90935752e+01 1.90935752e+01 1.90935752e+01 2.99200992e+01 + 2.99200992e+01 3.17551686e+01 7.92253059e+01 1.21768458e+02 + 1.21768458e+02 1.96231736e+02 4.50338371e+02 4.50338371e+02 + 4.83135622e+02 1.22106531e+03] +alpha-B2g nocc = 0 + mo_energy = [3.57275096e-01 1.71048502e+00 3.94646991e+00 3.94646991e+00 + 4.98789466e+00 1.15152822e+01 1.15152822e+01 1.28063865e+01 + 1.90935752e+01 1.90935752e+01 1.90935752e+01 2.99200992e+01 + 2.99200992e+01 3.17551686e+01 7.92253059e+01 1.21768458e+02 + 1.21768458e+02 1.96231736e+02 4.50338371e+02 4.50338371e+02 + 4.83135622e+02 1.22106531e+03] +alpha-B3g nocc = 0 + mo_energy = [3.57275096e-01 1.71048502e+00 3.94646991e+00 3.94646991e+00 + 4.98789466e+00 1.15152822e+01 1.15152822e+01 1.28063865e+01 + 1.90935752e+01 1.90935752e+01 1.90935752e+01 2.99200992e+01 + 2.99200992e+01 3.17551686e+01 7.92253059e+01 1.21768458e+02 + 1.21768458e+02 1.96231736e+02 4.50338371e+02 4.50338371e+02 + 4.83135622e+02 1.22106531e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.37006301 4.34867928 8.40132517 8.40132517 11.00100005 + 24.88581296 24.88581296 26.73854876 77.2038699 229.45972581 + 384.71943729 384.71943729 687.35062988] +alpha-B1u nocc = 1 HOMO = -1.46976657505826 LUMO = -0.0470510113376274 + mo_energy = [-1.46976658e+00 -4.70510113e-02 5.56729263e-01 1.37006301e+00 + 1.37006301e+00 2.23637671e+00 4.34867928e+00 4.34867928e+00 + 6.47886568e+00 8.40132517e+00 8.40132517e+00 8.40132517e+00 + 1.10010000e+01 1.10010000e+01 1.70474010e+01 2.48858130e+01 + 2.48858130e+01 2.48858130e+01 2.67385488e+01 2.67385488e+01 + 4.37205308e+01 7.72038699e+01 7.72038699e+01 1.09036983e+02 + 2.29459726e+02 2.29459726e+02 2.63335060e+02 3.84719437e+02 + 3.84719437e+02 3.84719437e+02 6.30852067e+02 6.87350630e+02 + 6.87350630e+02 1.54523005e+03] +alpha-B2u nocc = 1 HOMO = -1.46976657505824 LUMO = -0.0470510113377226 + mo_energy = [-1.46976658e+00 -4.70510113e-02 5.56729263e-01 1.37006301e+00 + 1.37006301e+00 2.23637671e+00 4.34867928e+00 4.34867928e+00 + 6.47886568e+00 8.40132517e+00 8.40132517e+00 8.40132517e+00 + 1.10010000e+01 1.10010000e+01 1.70474010e+01 2.48858130e+01 + 2.48858130e+01 2.48858130e+01 2.67385488e+01 2.67385488e+01 + 4.37205308e+01 7.72038699e+01 7.72038699e+01 1.09036983e+02 + 2.29459726e+02 2.29459726e+02 2.63335060e+02 3.84719437e+02 + 3.84719437e+02 3.84719437e+02 6.30852067e+02 6.87350630e+02 + 6.87350630e+02 1.54523005e+03] +alpha-B3u nocc = 1 HOMO = -1.46976657505831 LUMO = -0.0470510113377917 + mo_energy = [-1.46976658e+00 -4.70510113e-02 5.56729263e-01 1.37006301e+00 + 1.37006301e+00 2.23637671e+00 4.34867928e+00 4.34867928e+00 + 6.47886568e+00 8.40132517e+00 8.40132517e+00 8.40132517e+00 + 1.10010000e+01 1.10010000e+01 1.70474010e+01 2.48858130e+01 + 2.48858130e+01 2.48858130e+01 2.67385488e+01 2.67385488e+01 + 4.37205308e+01 7.72038699e+01 7.72038699e+01 1.09036983e+02 + 2.29459726e+02 2.29459726e+02 2.63335060e+02 3.84719437e+02 + 3.84719437e+02 3.84719437e+02 6.30852067e+02 6.87350630e+02 + 6.87350630e+02 1.54523005e+03] +beta-Ag nocc = 2 HOMO = -1.76945470486995 LUMO = -0.142006645216118 + mo_energy = [-2.18048355e+01 -1.76945470e+00 -1.42006645e-01 2.51864392e-01 + 4.33461265e-01 4.33461265e-01 1.55486531e+00 1.84430778e+00 + 1.84430778e+00 3.98741577e+00 3.98741577e+00 3.98741577e+00 + 5.12047187e+00 5.12047187e+00 5.39572027e+00 1.15788332e+01 + 1.15788332e+01 1.15788332e+01 1.29091903e+01 1.29091903e+01 + 1.62871835e+01 1.91315630e+01 1.91315630e+01 1.91315630e+01 + 1.91315630e+01 2.99804322e+01 2.99804322e+01 2.99804322e+01 + 3.18199315e+01 3.18199315e+01 4.46157707e+01 7.92581275e+01 + 7.92581275e+01 1.10782743e+02 1.21796466e+02 1.21796466e+02 + 1.21796466e+02 1.96245468e+02 1.96245468e+02 2.54942554e+02 + 4.50345061e+02 4.50345061e+02 4.50345061e+02 4.83140562e+02 + 4.83140562e+02 5.66430126e+02 1.22106680e+03 1.22106680e+03 + 1.26812315e+03 4.06541470e+03] +beta-B1g nocc = 0 + mo_energy = [4.33461265e-01 1.84430778e+00 3.98741577e+00 3.98741577e+00 + 5.12047187e+00 1.15788332e+01 1.15788332e+01 1.29091903e+01 + 1.91315630e+01 1.91315630e+01 1.91315630e+01 2.99804322e+01 + 2.99804322e+01 3.18199315e+01 7.92581275e+01 1.21796466e+02 + 1.21796466e+02 1.96245468e+02 4.50345061e+02 4.50345061e+02 + 4.83140562e+02 1.22106680e+03] +beta-B2g nocc = 0 + mo_energy = [4.33461265e-01 1.84430778e+00 3.98741577e+00 3.98741577e+00 + 5.12047187e+00 1.15788332e+01 1.15788332e+01 1.29091903e+01 + 1.91315630e+01 1.91315630e+01 1.91315630e+01 2.99804322e+01 + 2.99804322e+01 3.18199315e+01 7.92581275e+01 1.21796466e+02 + 1.21796466e+02 1.96245468e+02 4.50345061e+02 4.50345061e+02 + 4.83140562e+02 1.22106680e+03] +beta-B3g nocc = 0 + mo_energy = [4.33461265e-01 1.84430778e+00 3.98741577e+00 3.98741577e+00 + 5.12047187e+00 1.15788332e+01 1.15788332e+01 1.29091903e+01 + 1.91315630e+01 1.91315630e+01 1.91315630e+01 2.99804322e+01 + 2.99804322e+01 3.18199315e+01 7.92581275e+01 1.21796466e+02 + 1.21796466e+02 1.96245468e+02 4.50345061e+02 4.50345061e+02 + 4.83140562e+02 1.22106680e+03] +beta-Au nocc = 0 + mo_energy = [ 1.40936631 4.42596777 8.43966808 8.43966808 11.08818038 + 24.93691472 24.93691472 26.80900207 77.24181743 229.4729125 + 384.7284343 384.7284343 687.35408293] +beta-B1u nocc = 0 + mo_energy = [-5.82965261e-01 -1.01309921e-02 6.35555335e-01 1.40936631e+00 + 1.40936631e+00 2.34002123e+00 4.42596777e+00 4.42596777e+00 + 6.57777826e+00 8.43966808e+00 8.43966808e+00 8.43966808e+00 + 1.10881804e+01 1.10881804e+01 1.71215799e+01 2.49369147e+01 + 2.49369147e+01 2.49369147e+01 2.68090021e+01 2.68090021e+01 + 4.37645745e+01 7.72418174e+01 7.72418174e+01 1.09058327e+02 + 2.29472913e+02 2.29472913e+02 2.63343996e+02 3.84728434e+02 + 3.84728434e+02 3.84728434e+02 6.30855368e+02 6.87354083e+02 + 6.87354083e+02 1.54523111e+03] +beta-B2u nocc = 0 + mo_energy = [-5.82965261e-01 -1.01309921e-02 6.35555335e-01 1.40936631e+00 + 1.40936631e+00 2.34002123e+00 4.42596777e+00 4.42596777e+00 + 6.57777826e+00 8.43966808e+00 8.43966808e+00 8.43966808e+00 + 1.10881804e+01 1.10881804e+01 1.71215799e+01 2.49369147e+01 + 2.49369147e+01 2.49369147e+01 2.68090021e+01 2.68090021e+01 + 4.37645745e+01 7.72418174e+01 7.72418174e+01 1.09058327e+02 + 2.29472913e+02 2.29472913e+02 2.63343996e+02 3.84728434e+02 + 3.84728434e+02 3.84728434e+02 6.30855368e+02 6.87354083e+02 + 6.87354083e+02 1.54523111e+03] +beta-B3u nocc = 0 + mo_energy = [-5.82965261e-01 -1.01309921e-02 6.35555335e-01 1.40936631e+00 + 1.40936631e+00 2.34002123e+00 4.42596777e+00 4.42596777e+00 + 6.57777826e+00 8.43966808e+00 8.43966808e+00 8.43966808e+00 + 1.10881804e+01 1.10881804e+01 1.71215799e+01 2.49369147e+01 + 2.49369147e+01 2.49369147e+01 2.68090021e+01 2.68090021e+01 + 4.37645745e+01 7.72418174e+01 7.72418174e+01 1.09058327e+02 + 2.29472913e+02 2.29472913e+02 2.63343996e+02 3.84728434e+02 + 3.84728434e+02 3.84728434e+02 6.30855368e+02 6.87354083e+02 + 6.87354083e+02 1.54523111e+03] +multiplicity = 3.7504026 2S+1 = 4.0002013 +E1 = -98.57932135042338 Ecoul = 24.20907332556895 +cycle= 2 E= -74.3702480248544 delta_E= -0.156 |g|= 0.15 |ddm|= 0.389 + CPU time for cycle= 2 3.85 sec, wall time 0.97 sec +diis-norm(errvec)=0.21233 +diis-c [-0.03607622 0.11260171 0.88739829] +alpha HOMO (B2u) = -1.33415547613077 LUMO (Ag) = -0.148049118189614 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0792328557196 LUMO = -0.148049118189614 + mo_energy = [-2.14314146e+01 -2.07923286e+00 -1.48049118e-01 2.42101142e-01 + 4.06125976e-01 4.06125976e-01 1.55782529e+00 1.79955729e+00 + 1.79955729e+00 4.01343273e+00 4.01343273e+00 4.01343273e+00 + 5.14263849e+00 5.14263849e+00 5.47656683e+00 1.16886120e+01 + 1.16886120e+01 1.16886120e+01 1.30636758e+01 1.30636758e+01 + 1.65098955e+01 1.92675253e+01 1.92675253e+01 1.92675253e+01 + 1.92675253e+01 3.02302933e+01 3.02302933e+01 3.02302933e+01 + 3.21173519e+01 3.21173519e+01 4.49713064e+01 7.96665641e+01 + 7.96665641e+01 1.11222711e+02 1.22228674e+02 1.22228674e+02 + 1.22228674e+02 1.96719989e+02 1.96719989e+02 2.55429821e+02 + 4.50848524e+02 4.50848524e+02 4.50848524e+02 4.83651539e+02 + 4.83651539e+02 5.66945104e+02 1.22159969e+03 1.22159969e+03 + 1.26865636e+03 4.06596128e+03] +alpha-B1g nocc = 0 + mo_energy = [4.06125976e-01 1.79955729e+00 4.01343273e+00 4.01343273e+00 + 5.14263849e+00 1.16886120e+01 1.16886120e+01 1.30636758e+01 + 1.92675253e+01 1.92675253e+01 1.92675253e+01 3.02302933e+01 + 3.02302933e+01 3.21173519e+01 7.96665641e+01 1.22228674e+02 + 1.22228674e+02 1.96719989e+02 4.50848524e+02 4.50848524e+02 + 4.83651539e+02 1.22159969e+03] +alpha-B2g nocc = 0 + mo_energy = [4.06125976e-01 1.79955729e+00 4.01343273e+00 4.01343273e+00 + 5.14263849e+00 1.16886120e+01 1.16886120e+01 1.30636758e+01 + 1.92675253e+01 1.92675253e+01 1.92675253e+01 3.02302933e+01 + 3.02302933e+01 3.21173519e+01 7.96665641e+01 1.22228674e+02 + 1.22228674e+02 1.96719989e+02 4.50848524e+02 4.50848524e+02 + 4.83651539e+02 1.22159969e+03] +alpha-B3g nocc = 0 + mo_energy = [4.06125976e-01 1.79955729e+00 4.01343273e+00 4.01343273e+00 + 5.14263849e+00 1.16886120e+01 1.16886120e+01 1.30636758e+01 + 1.92675253e+01 1.92675253e+01 1.92675253e+01 3.02302933e+01 + 3.02302933e+01 3.21173519e+01 7.96665641e+01 1.22228674e+02 + 1.22228674e+02 1.96719989e+02 4.50848524e+02 4.50848524e+02 + 4.83651539e+02 1.22159969e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.40950813 4.4534811 8.50307399 8.50307399 11.2029173 + 25.13566988 25.13566988 27.05977842 77.64037307 229.95308567 + 385.22040558 385.22040558 687.87407945] +alpha-B1u nocc = 1 HOMO = -1.33415547613097 LUMO = -0.0286308893064722 + mo_energy = [-1.33415548e+00 -2.86308893e-02 6.04309487e-01 1.40950813e+00 + 1.40950813e+00 2.34396882e+00 4.45348110e+00 4.45348110e+00 + 6.67927974e+00 8.50307399e+00 8.50307399e+00 8.50307399e+00 + 1.12029173e+01 1.12029173e+01 1.73563087e+01 2.51356699e+01 + 2.51356699e+01 2.51356699e+01 2.70597784e+01 2.70597784e+01 + 4.41241571e+01 7.76403731e+01 7.76403731e+01 1.09502369e+02 + 2.29953086e+02 2.29953086e+02 2.63836479e+02 3.85220406e+02 + 3.85220406e+02 3.85220406e+02 6.31375651e+02 6.87874079e+02 + 6.87874079e+02 1.54576877e+03] +alpha-B2u nocc = 1 HOMO = -1.33415547613077 LUMO = -0.0286308893063895 + mo_energy = [-1.33415548e+00 -2.86308893e-02 6.04309487e-01 1.40950813e+00 + 1.40950813e+00 2.34396882e+00 4.45348110e+00 4.45348110e+00 + 6.67927974e+00 8.50307399e+00 8.50307399e+00 8.50307399e+00 + 1.12029173e+01 1.12029173e+01 1.73563087e+01 2.51356699e+01 + 2.51356699e+01 2.51356699e+01 2.70597784e+01 2.70597784e+01 + 4.41241571e+01 7.76403731e+01 7.76403731e+01 1.09502369e+02 + 2.29953086e+02 2.29953086e+02 2.63836479e+02 3.85220406e+02 + 3.85220406e+02 3.85220406e+02 6.31375651e+02 6.87874079e+02 + 6.87874079e+02 1.54576877e+03] +alpha-B3u nocc = 1 HOMO = -1.33415547613078 LUMO = -0.0286308893066113 + mo_energy = [-1.33415548e+00 -2.86308893e-02 6.04309487e-01 1.40950813e+00 + 1.40950813e+00 2.34396882e+00 4.45348110e+00 4.45348110e+00 + 6.67927974e+00 8.50307399e+00 8.50307399e+00 8.50307399e+00 + 1.12029173e+01 1.12029173e+01 1.73563087e+01 2.51356699e+01 + 2.51356699e+01 2.51356699e+01 2.70597784e+01 2.70597784e+01 + 4.41241571e+01 7.76403731e+01 7.76403731e+01 1.09502369e+02 + 2.29953086e+02 2.29953086e+02 2.63836479e+02 3.85220406e+02 + 3.85220406e+02 3.85220406e+02 6.31375651e+02 6.87874079e+02 + 6.87874079e+02 1.54576877e+03] +beta-Ag nocc = 2 HOMO = -1.56648496750801 LUMO = -0.132854476083245 + mo_energy = [-2.13063218e+01 -1.56648497e+00 -1.32854476e-01 2.79741302e-01 + 4.58795703e-01 4.58795703e-01 1.64033656e+00 1.93939782e+00 + 1.93939782e+00 4.04746288e+00 4.04746288e+00 4.04746288e+00 + 5.30501934e+00 5.30501934e+00 5.58411663e+00 1.17597486e+01 + 1.17597486e+01 1.17597486e+01 1.31951428e+01 1.31951428e+01 + 1.65994500e+01 1.93085806e+01 1.93085806e+01 1.93085806e+01 + 1.93085806e+01 3.03061321e+01 3.03061321e+01 3.03061321e+01 + 3.22015705e+01 3.22015705e+01 4.50243805e+01 7.97096989e+01 + 7.97096989e+01 1.11248807e+02 1.22265791e+02 1.22265791e+02 + 1.22265791e+02 1.96737958e+02 1.96737958e+02 2.55441347e+02 + 4.50857352e+02 4.50857352e+02 4.50857352e+02 4.83657786e+02 + 4.83657786e+02 5.66949660e+02 1.22160137e+03 1.22160137e+03 + 1.26865785e+03 4.06596156e+03] +beta-B1g nocc = 0 + mo_energy = [4.58795703e-01 1.93939782e+00 4.04746288e+00 4.04746288e+00 + 5.30501934e+00 1.17597486e+01 1.17597486e+01 1.31951428e+01 + 1.93085806e+01 1.93085806e+01 1.93085806e+01 3.03061321e+01 + 3.03061321e+01 3.22015705e+01 7.97096989e+01 1.22265791e+02 + 1.22265791e+02 1.96737958e+02 4.50857352e+02 4.50857352e+02 + 4.83657786e+02 1.22160137e+03] +beta-B2g nocc = 0 + mo_energy = [4.58795703e-01 1.93939782e+00 4.04746288e+00 4.04746288e+00 + 5.30501934e+00 1.17597486e+01 1.17597486e+01 1.31951428e+01 + 1.93085806e+01 1.93085806e+01 1.93085806e+01 3.03061321e+01 + 3.03061321e+01 3.22015705e+01 7.97096989e+01 1.22265791e+02 + 1.22265791e+02 1.96737958e+02 4.50857352e+02 4.50857352e+02 + 4.83657786e+02 1.22160137e+03] +beta-B3g nocc = 0 + mo_energy = [4.58795703e-01 1.93939782e+00 4.04746288e+00 4.04746288e+00 + 5.30501934e+00 1.17597486e+01 1.17597486e+01 1.31951428e+01 + 1.93085806e+01 1.93085806e+01 1.93085806e+01 3.03061321e+01 + 3.03061321e+01 3.22015705e+01 7.97096989e+01 1.22265791e+02 + 1.22265791e+02 1.96737958e+02 4.50857352e+02 4.50857352e+02 + 4.83657786e+02 1.22160137e+03] +beta-Au nocc = 0 + mo_energy = [ 1.43688748 4.53229056 8.53910662 8.53910662 11.30754067 + 25.19665715 25.19665715 27.1499097 77.6903871 229.97052053 + 385.23241431 385.23241431 687.87844002] +beta-B1u nocc = 0 + mo_energy = [-3.99043908e-01 1.81112657e-02 7.06911130e-01 1.43688748e+00 + 1.43688748e+00 2.47692492e+00 4.53229056e+00 4.53229056e+00 + 6.80509166e+00 8.53910662e+00 8.53910662e+00 8.53910662e+00 + 1.13075407e+01 1.13075407e+01 1.74514998e+01 2.51966572e+01 + 2.51966572e+01 2.51966572e+01 2.71499097e+01 2.71499097e+01 + 4.41812862e+01 7.76903871e+01 7.76903871e+01 1.09530007e+02 + 2.29970521e+02 2.29970521e+02 2.63847804e+02 3.85232414e+02 + 3.85232414e+02 3.85232414e+02 6.31379592e+02 6.87878440e+02 + 6.87878440e+02 1.54576984e+03] +beta-B2u nocc = 0 + mo_energy = [-3.99043908e-01 1.81112657e-02 7.06911130e-01 1.43688748e+00 + 1.43688748e+00 2.47692492e+00 4.53229056e+00 4.53229056e+00 + 6.80509166e+00 8.53910662e+00 8.53910662e+00 8.53910662e+00 + 1.13075407e+01 1.13075407e+01 1.74514998e+01 2.51966572e+01 + 2.51966572e+01 2.51966572e+01 2.71499097e+01 2.71499097e+01 + 4.41812862e+01 7.76903871e+01 7.76903871e+01 1.09530007e+02 + 2.29970521e+02 2.29970521e+02 2.63847804e+02 3.85232414e+02 + 3.85232414e+02 3.85232414e+02 6.31379592e+02 6.87878440e+02 + 6.87878440e+02 1.54576984e+03] +beta-B3u nocc = 0 + mo_energy = [-3.99043908e-01 1.81112657e-02 7.06911130e-01 1.43688748e+00 + 1.43688748e+00 2.47692492e+00 4.53229056e+00 4.53229056e+00 + 6.80509166e+00 8.53910662e+00 8.53910662e+00 8.53910662e+00 + 1.13075407e+01 1.13075407e+01 1.74514998e+01 2.51966572e+01 + 2.51966572e+01 2.51966572e+01 2.71499097e+01 2.71499097e+01 + 4.41812862e+01 7.76903871e+01 7.76903871e+01 1.09530007e+02 + 2.29970521e+02 2.29970521e+02 2.63847804e+02 3.85232414e+02 + 3.85232414e+02 3.85232414e+02 6.31379592e+02 6.87878440e+02 + 6.87878440e+02 1.54576984e+03] +multiplicity = 3.7526555 2S+1 = 4.0013275 +E1 = -98.44644218133675 Ecoul = 24.070176810946293 +cycle= 3 E= -74.3762653703905 delta_E= -0.00602 |g|= 0.0347 |ddm|= 0.125 + CPU time for cycle= 3 3.85 sec, wall time 0.97 sec +diis-norm(errvec)=0.049012 +diis-c [-9.63826358e-04 -3.45796241e-02 -2.17229215e-01 1.25180884e+00] +alpha HOMO (B3u) = -1.32862934404505 LUMO (Ag) = -0.144785441741431 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.06914143965614 LUMO = -0.144785441741431 + mo_energy = [-2.14079923e+01 -2.06914144e+00 -1.44785442e-01 2.47058640e-01 + 4.15115719e-01 4.15115719e-01 1.56684788e+00 1.80926372e+00 + 1.80926372e+00 4.02487167e+00 4.02487167e+00 4.02487167e+00 + 5.15731508e+00 5.15731508e+00 5.49297925e+00 1.17085132e+01 + 1.17085132e+01 1.17085132e+01 1.30856748e+01 1.30856748e+01 + 1.65331249e+01 1.92889723e+01 1.92889723e+01 1.92889723e+01 + 1.92889723e+01 3.02564782e+01 3.02564782e+01 3.02564782e+01 + 3.21437939e+01 3.21437939e+01 4.49970244e+01 7.96937020e+01 + 7.96937020e+01 1.11247306e+02 1.22257457e+02 1.22257457e+02 + 1.22257457e+02 1.96744173e+02 1.96744173e+02 2.55451108e+02 + 4.50870854e+02 4.50870854e+02 4.50870854e+02 4.83670197e+02 + 4.83670197e+02 5.66961742e+02 1.22161161e+03 1.22161161e+03 + 1.26866748e+03 4.06596689e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15115719e-01 1.80926372e+00 4.02487167e+00 4.02487167e+00 + 5.15731508e+00 1.17085132e+01 1.17085132e+01 1.30856748e+01 + 1.92889723e+01 1.92889723e+01 1.92889723e+01 3.02564782e+01 + 3.02564782e+01 3.21437939e+01 7.96937020e+01 1.22257457e+02 + 1.22257457e+02 1.96744173e+02 4.50870854e+02 4.50870854e+02 + 4.83670197e+02 1.22161161e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15115719e-01 1.80926372e+00 4.02487167e+00 4.02487167e+00 + 5.15731508e+00 1.17085132e+01 1.17085132e+01 1.30856748e+01 + 1.92889723e+01 1.92889723e+01 1.92889723e+01 3.02564782e+01 + 3.02564782e+01 3.21437939e+01 7.96937020e+01 1.22257457e+02 + 1.22257457e+02 1.96744173e+02 4.50870854e+02 4.50870854e+02 + 4.83670197e+02 1.22161161e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15115719e-01 1.80926372e+00 4.02487167e+00 4.02487167e+00 + 5.15731508e+00 1.17085132e+01 1.17085132e+01 1.30856748e+01 + 1.92889723e+01 1.92889723e+01 1.92889723e+01 3.02564782e+01 + 3.02564782e+01 3.21437939e+01 7.96937020e+01 1.22257457e+02 + 1.22257457e+02 1.96744173e+02 4.50870854e+02 4.50870854e+02 + 4.83670197e+02 1.22161161e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.4171622 4.46713676 8.51849244 8.51849244 11.2230083 + 25.16030709 25.16030709 27.08563449 77.66870315 229.97791308 + 385.24595683 385.24595683 687.89109503] +alpha-B1u nocc = 1 HOMO = -1.32862934404524 LUMO = -0.0261496989606777 + mo_energy = [-1.32862934e+00 -2.61496990e-02 6.09788002e-01 1.41716220e+00 + 1.41716220e+00 2.35469705e+00 4.46713676e+00 4.46713676e+00 + 6.69672008e+00 8.51849244e+00 8.51849244e+00 8.51849244e+00 + 1.12230083e+01 1.12230083e+01 1.73795876e+01 2.51603071e+01 + 2.51603071e+01 2.51603071e+01 2.70856345e+01 2.70856345e+01 + 4.41500759e+01 7.76687031e+01 7.76687031e+01 1.09527196e+02 + 2.29977913e+02 2.29977913e+02 2.63857427e+02 3.85245957e+02 + 3.85245957e+02 3.85245957e+02 6.31391178e+02 6.87891095e+02 + 6.87891095e+02 1.54577840e+03] +alpha-B2u nocc = 1 HOMO = -1.32862934404517 LUMO = -0.0261496989610222 + mo_energy = [-1.32862934e+00 -2.61496990e-02 6.09788002e-01 1.41716220e+00 + 1.41716220e+00 2.35469705e+00 4.46713676e+00 4.46713676e+00 + 6.69672008e+00 8.51849244e+00 8.51849244e+00 8.51849244e+00 + 1.12230083e+01 1.12230083e+01 1.73795876e+01 2.51603071e+01 + 2.51603071e+01 2.51603071e+01 2.70856345e+01 2.70856345e+01 + 4.41500759e+01 7.76687031e+01 7.76687031e+01 1.09527196e+02 + 2.29977913e+02 2.29977913e+02 2.63857427e+02 3.85245957e+02 + 3.85245957e+02 3.85245957e+02 6.31391178e+02 6.87891095e+02 + 6.87891095e+02 1.54577840e+03] +alpha-B3u nocc = 1 HOMO = -1.32862934404505 LUMO = -0.0261496989606499 + mo_energy = [-1.32862934e+00 -2.61496990e-02 6.09788002e-01 1.41716220e+00 + 1.41716220e+00 2.35469705e+00 4.46713676e+00 4.46713676e+00 + 6.69672008e+00 8.51849244e+00 8.51849244e+00 8.51849244e+00 + 1.12230083e+01 1.12230083e+01 1.73795876e+01 2.51603071e+01 + 2.51603071e+01 2.51603071e+01 2.70856345e+01 2.70856345e+01 + 4.41500759e+01 7.76687031e+01 7.76687031e+01 1.09527196e+02 + 2.29977913e+02 2.29977913e+02 2.63857427e+02 3.85245957e+02 + 3.85245957e+02 3.85245957e+02 6.31391178e+02 6.87891095e+02 + 6.87891095e+02 1.54577840e+03] +beta-Ag nocc = 2 HOMO = -1.53315977543025 LUMO = -0.130885764417747 + mo_energy = [-2.12785675e+01 -1.53315978e+00 -1.30885764e-01 2.85582086e-01 + 4.62046649e-01 4.62046649e-01 1.65495753e+00 1.95206077e+00 + 1.95206077e+00 4.05725230e+00 4.05725230e+00 4.05725230e+00 + 5.32733567e+00 5.32733567e+00 5.60774641e+00 1.17824469e+01 + 1.17824469e+01 1.17824469e+01 1.32225924e+01 1.32225924e+01 + 1.66280192e+01 1.93313374e+01 1.93313374e+01 1.93313374e+01 + 1.93313374e+01 3.03358877e+01 3.03358877e+01 3.03358877e+01 + 3.22308647e+01 3.22308647e+01 4.50530299e+01 7.97381461e+01 + 7.97381461e+01 1.11274909e+02 1.22295556e+02 1.22295556e+02 + 1.22295556e+02 1.96762804e+02 1.96762804e+02 2.55463481e+02 + 4.50879942e+02 4.50879942e+02 4.50879942e+02 4.83676876e+02 + 4.83676876e+02 5.66966834e+02 1.22161360e+03 1.22161360e+03 + 1.26866933e+03 4.06596738e+03] +beta-B1g nocc = 0 + mo_energy = [4.62046649e-01 1.95206077e+00 4.05725230e+00 4.05725230e+00 + 5.32733567e+00 1.17824469e+01 1.17824469e+01 1.32225924e+01 + 1.93313374e+01 1.93313374e+01 1.93313374e+01 3.03358877e+01 + 3.03358877e+01 3.22308647e+01 7.97381461e+01 1.22295556e+02 + 1.22295556e+02 1.96762804e+02 4.50879942e+02 4.50879942e+02 + 4.83676876e+02 1.22161360e+03] +beta-B2g nocc = 0 + mo_energy = [4.62046649e-01 1.95206077e+00 4.05725230e+00 4.05725230e+00 + 5.32733567e+00 1.17824469e+01 1.17824469e+01 1.32225924e+01 + 1.93313374e+01 1.93313374e+01 1.93313374e+01 3.03358877e+01 + 3.03358877e+01 3.22308647e+01 7.97381461e+01 1.22295556e+02 + 1.22295556e+02 1.96762804e+02 4.50879942e+02 4.50879942e+02 + 4.83676876e+02 1.22161360e+03] +beta-B3g nocc = 0 + mo_energy = [4.62046649e-01 1.95206077e+00 4.05725230e+00 4.05725230e+00 + 5.32733567e+00 1.17824469e+01 1.17824469e+01 1.32225924e+01 + 1.93313374e+01 1.93313374e+01 1.93313374e+01 3.03358877e+01 + 3.03358877e+01 3.22308647e+01 7.97381461e+01 1.22295556e+02 + 1.22295556e+02 1.96762804e+02 4.50879942e+02 4.50879942e+02 + 4.83676876e+02 1.22161360e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44132843 4.54732483 8.55430189 8.55430189 11.33259676 + 25.22421613 25.22421613 27.17960936 77.72014157 229.99582444 + 385.25819689 385.25819689 687.89576702] +beta-B1u nocc = 0 + mo_energy = [-3.81104201e-01 2.24521423e-02 7.15995988e-01 1.44132843e+00 + 1.44132843e+00 2.49155630e+00 4.54732483e+00 4.54732483e+00 + 6.82676247e+00 8.55430189e+00 8.55430189e+00 8.55430189e+00 + 1.13325968e+01 1.13325968e+01 1.74786595e+01 2.52242161e+01 + 2.52242161e+01 2.52242161e+01 2.71796094e+01 2.71796094e+01 + 4.42096923e+01 7.77201416e+01 7.77201416e+01 1.09556170e+02 + 2.29995824e+02 2.29995824e+02 2.63869521e+02 3.85258197e+02 + 3.85258197e+02 3.85258197e+02 6.31395614e+02 6.87895767e+02 + 6.87895767e+02 1.54577980e+03] +beta-B2u nocc = 0 + mo_energy = [-3.81104201e-01 2.24521423e-02 7.15995988e-01 1.44132843e+00 + 1.44132843e+00 2.49155630e+00 4.54732483e+00 4.54732483e+00 + 6.82676247e+00 8.55430189e+00 8.55430189e+00 8.55430189e+00 + 1.13325968e+01 1.13325968e+01 1.74786595e+01 2.52242161e+01 + 2.52242161e+01 2.52242161e+01 2.71796094e+01 2.71796094e+01 + 4.42096923e+01 7.77201416e+01 7.77201416e+01 1.09556170e+02 + 2.29995824e+02 2.29995824e+02 2.63869521e+02 3.85258197e+02 + 3.85258197e+02 3.85258197e+02 6.31395614e+02 6.87895767e+02 + 6.87895767e+02 1.54577980e+03] +beta-B3u nocc = 0 + mo_energy = [-3.81104201e-01 2.24521423e-02 7.15995988e-01 1.44132843e+00 + 1.44132843e+00 2.49155630e+00 4.54732483e+00 4.54732483e+00 + 6.82676247e+00 8.55430189e+00 8.55430189e+00 8.55430189e+00 + 1.13325968e+01 1.13325968e+01 1.74786595e+01 2.52242161e+01 + 2.52242161e+01 2.52242161e+01 2.71796094e+01 2.71796094e+01 + 4.42096923e+01 7.77201416e+01 7.77201416e+01 1.09556170e+02 + 2.29995824e+02 2.29995824e+02 2.63869521e+02 3.85258197e+02 + 3.85258197e+02 3.85258197e+02 6.31395614e+02 6.87895767e+02 + 6.87895767e+02 1.54577980e+03] +multiplicity = 3.7548509 2S+1 = 4.0024247 +E1 = -98.46406796086208 Ecoul = 24.086984241983615 +cycle= 4 E= -74.3770837188785 delta_E= -0.000818 |g|= 0.00671 |ddm|= 0.0406 + CPU time for cycle= 4 3.85 sec, wall time 0.97 sec +diis-norm(errvec)=0.00949151 +diis-c [-2.46789084e-05 2.10096039e-03 4.23964059e-02 -3.30015868e-01 + 1.28551850e+00] +alpha HOMO (B3u) = -1.33064827399399 LUMO (Ag) = -0.144992779096379 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07134167605833 LUMO = -0.144992779096379 + mo_energy = [-2.14107427e+01 -2.07134168e+00 -1.44992779e-01 2.46720146e-01 + 4.15106338e-01 4.15106338e-01 1.56592514e+00 1.80838617e+00 + 1.80838617e+00 4.02430205e+00 4.02430205e+00 4.02430205e+00 + 5.15538018e+00 5.15538018e+00 5.49116833e+00 1.17066955e+01 + 1.17066955e+01 1.17066955e+01 1.30833590e+01 1.30833590e+01 + 1.65308460e+01 1.92871850e+01 1.92871850e+01 1.92871850e+01 + 1.92871850e+01 3.02541037e+01 3.02541037e+01 3.02541037e+01 + 3.21417356e+01 3.21417356e+01 4.49949244e+01 7.96921187e+01 + 7.96921187e+01 1.11245590e+02 1.22256001e+02 1.22256001e+02 + 1.22256001e+02 1.96742883e+02 1.96742883e+02 2.55449676e+02 + 4.50869791e+02 4.50869791e+02 4.50869791e+02 4.83668998e+02 + 4.83668998e+02 5.66960453e+02 1.22161041e+03 1.22161041e+03 + 1.26866623e+03 4.06596567e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15106338e-01 1.80838617e+00 4.02430205e+00 4.02430205e+00 + 5.15538018e+00 1.17066955e+01 1.17066955e+01 1.30833590e+01 + 1.92871850e+01 1.92871850e+01 1.92871850e+01 3.02541037e+01 + 3.02541037e+01 3.21417356e+01 7.96921187e+01 1.22256001e+02 + 1.22256001e+02 1.96742883e+02 4.50869791e+02 4.50869791e+02 + 4.83668998e+02 1.22161041e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15106338e-01 1.80838617e+00 4.02430205e+00 4.02430205e+00 + 5.15538018e+00 1.17066955e+01 1.17066955e+01 1.30833590e+01 + 1.92871850e+01 1.92871850e+01 1.92871850e+01 3.02541037e+01 + 3.02541037e+01 3.21417356e+01 7.96921187e+01 1.22256001e+02 + 1.22256001e+02 1.96742883e+02 4.50869791e+02 4.50869791e+02 + 4.83668998e+02 1.22161041e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15106338e-01 1.80838617e+00 4.02430205e+00 4.02430205e+00 + 5.15538018e+00 1.17066955e+01 1.17066955e+01 1.30833590e+01 + 1.92871850e+01 1.92871850e+01 1.92871850e+01 3.02541037e+01 + 3.02541037e+01 3.21417356e+01 7.96921187e+01 1.22256001e+02 + 1.22256001e+02 1.96742883e+02 4.50869791e+02 4.50869791e+02 + 4.83668998e+02 1.22161041e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41698379 4.4660797 8.51744566 8.51744566 11.22090421 + 25.15803088 25.15803088 27.08332504 77.66706862 229.97673764 + 385.24491425 385.24491425 687.88995712] +alpha-B1u nocc = 1 HOMO = -1.33064827399407 LUMO = -0.0266035154613306 + mo_energy = [-1.33064827e+00 -2.66035155e-02 6.09007417e-01 1.41698379e+00 + 1.41698379e+00 2.35340568e+00 4.46607970e+00 4.46607970e+00 + 6.69490042e+00 8.51744566e+00 8.51744566e+00 8.51744566e+00 + 1.12209042e+01 1.12209042e+01 1.73775380e+01 2.51580309e+01 + 2.51580309e+01 2.51580309e+01 2.70833250e+01 2.70833250e+01 + 4.41481838e+01 7.76670686e+01 7.76670686e+01 1.09525611e+02 + 2.29976738e+02 2.29976738e+02 2.63856062e+02 3.85244914e+02 + 3.85244914e+02 3.85244914e+02 6.31389913e+02 6.87889957e+02 + 6.87889957e+02 1.54577717e+03] +alpha-B2u nocc = 1 HOMO = -1.33064827399413 LUMO = -0.0266035154614318 + mo_energy = [-1.33064827e+00 -2.66035155e-02 6.09007417e-01 1.41698379e+00 + 1.41698379e+00 2.35340568e+00 4.46607970e+00 4.46607970e+00 + 6.69490042e+00 8.51744566e+00 8.51744566e+00 8.51744566e+00 + 1.12209042e+01 1.12209042e+01 1.73775380e+01 2.51580309e+01 + 2.51580309e+01 2.51580309e+01 2.70833250e+01 2.70833250e+01 + 4.41481838e+01 7.76670686e+01 7.76670686e+01 1.09525611e+02 + 2.29976738e+02 2.29976738e+02 2.63856062e+02 3.85244914e+02 + 3.85244914e+02 3.85244914e+02 6.31389913e+02 6.87889957e+02 + 6.87889957e+02 1.54577717e+03] +alpha-B3u nocc = 1 HOMO = -1.33064827399399 LUMO = -0.0266035154614192 + mo_energy = [-1.33064827e+00 -2.66035155e-02 6.09007417e-01 1.41698379e+00 + 1.41698379e+00 2.35340568e+00 4.46607970e+00 4.46607970e+00 + 6.69490042e+00 8.51744566e+00 8.51744566e+00 8.51744566e+00 + 1.12209042e+01 1.12209042e+01 1.73775380e+01 2.51580309e+01 + 2.51580309e+01 2.51580309e+01 2.70833250e+01 2.70833250e+01 + 4.41481838e+01 7.76670686e+01 7.76670686e+01 1.09525611e+02 + 2.29976738e+02 2.29976738e+02 2.63856062e+02 3.85244914e+02 + 3.85244914e+02 3.85244914e+02 6.31389913e+02 6.87889957e+02 + 6.87889957e+02 1.54577717e+03] +beta-Ag nocc = 2 HOMO = -1.5308644872819 LUMO = -0.130761480760815 + mo_energy = [-2.12783653e+01 -1.53086449e+00 -1.30761481e-01 2.85860454e-01 + 4.61345243e-01 4.61345243e-01 1.65520035e+00 1.95103791e+00 + 1.95103791e+00 4.05626809e+00 4.05626809e+00 4.05626809e+00 + 5.32638531e+00 5.32638531e+00 5.60745321e+00 1.17808647e+01 + 1.17808647e+01 1.17808647e+01 1.32212574e+01 1.32212574e+01 + 1.66271799e+01 1.93296075e+01 1.93296075e+01 1.93296075e+01 + 1.93296075e+01 3.03341334e+01 3.03341334e+01 3.03341334e+01 + 3.22294018e+01 3.22294018e+01 4.50520515e+01 7.97369308e+01 + 7.97369308e+01 1.11274029e+02 1.22294337e+02 1.22294337e+02 + 1.22294337e+02 1.96761861e+02 1.96761861e+02 2.55462678e+02 + 4.50879045e+02 4.50879045e+02 4.50879045e+02 4.83676027e+02 + 4.83676027e+02 5.66966020e+02 1.22161270e+03 1.22161270e+03 + 1.26866845e+03 4.06596638e+03] +beta-B1g nocc = 0 + mo_energy = [4.61345243e-01 1.95103791e+00 4.05626809e+00 4.05626809e+00 + 5.32638531e+00 1.17808647e+01 1.17808647e+01 1.32212574e+01 + 1.93296075e+01 1.93296075e+01 1.93296075e+01 3.03341334e+01 + 3.03341334e+01 3.22294018e+01 7.97369308e+01 1.22294337e+02 + 1.22294337e+02 1.96761861e+02 4.50879045e+02 4.50879045e+02 + 4.83676027e+02 1.22161270e+03] +beta-B2g nocc = 0 + mo_energy = [4.61345243e-01 1.95103791e+00 4.05626809e+00 4.05626809e+00 + 5.32638531e+00 1.17808647e+01 1.17808647e+01 1.32212574e+01 + 1.93296075e+01 1.93296075e+01 1.93296075e+01 3.03341334e+01 + 3.03341334e+01 3.22294018e+01 7.97369308e+01 1.22294337e+02 + 1.22294337e+02 1.96761861e+02 4.50879045e+02 4.50879045e+02 + 4.83676027e+02 1.22161270e+03] +beta-B3g nocc = 0 + mo_energy = [4.61345243e-01 1.95103791e+00 4.05626809e+00 4.05626809e+00 + 5.32638531e+00 1.17808647e+01 1.17808647e+01 1.32212574e+01 + 1.93296075e+01 1.93296075e+01 1.93296075e+01 3.03341334e+01 + 3.03341334e+01 3.22294018e+01 7.97369308e+01 1.22294337e+02 + 1.22294337e+02 1.96761861e+02 4.50879045e+02 4.50879045e+02 + 4.83676027e+02 1.22161270e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44067455 4.54612907 8.5530293 8.5530293 11.33115587 + 25.22233688 25.22233688 27.17802319 77.71883609 229.99486706 + 385.25725559 385.25725559 687.89489739] +beta-B1u nocc = 0 + mo_energy = [-3.82188264e-01 2.24526268e-02 7.15763431e-01 1.44067455e+00 + 1.44067455e+00 2.49075333e+00 4.54612907e+00 4.54612907e+00 + 6.82566394e+00 8.55302930e+00 8.55302930e+00 8.55302930e+00 + 1.13311559e+01 1.13311559e+01 1.74774395e+01 2.52223369e+01 + 2.52223369e+01 2.52223369e+01 2.71780232e+01 2.71780232e+01 + 4.42085753e+01 7.77188361e+01 7.77188361e+01 1.09555261e+02 + 2.29994867e+02 2.29994867e+02 2.63868724e+02 3.85257256e+02 + 3.85257256e+02 3.85257256e+02 6.31394797e+02 6.87894897e+02 + 6.87894897e+02 1.54577889e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82188264e-01 2.24526268e-02 7.15763431e-01 1.44067455e+00 + 1.44067455e+00 2.49075333e+00 4.54612907e+00 4.54612907e+00 + 6.82566394e+00 8.55302930e+00 8.55302930e+00 8.55302930e+00 + 1.13311559e+01 1.13311559e+01 1.74774395e+01 2.52223369e+01 + 2.52223369e+01 2.52223369e+01 2.71780232e+01 2.71780232e+01 + 4.42085753e+01 7.77188361e+01 7.77188361e+01 1.09555261e+02 + 2.29994867e+02 2.29994867e+02 2.63868724e+02 3.85257256e+02 + 3.85257256e+02 3.85257256e+02 6.31394797e+02 6.87894897e+02 + 6.87894897e+02 1.54577889e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82188264e-01 2.24526268e-02 7.15763431e-01 1.44067455e+00 + 1.44067455e+00 2.49075333e+00 4.54612907e+00 4.54612907e+00 + 6.82566394e+00 8.55302930e+00 8.55302930e+00 8.55302930e+00 + 1.13311559e+01 1.13311559e+01 1.74774395e+01 2.52223369e+01 + 2.52223369e+01 2.52223369e+01 2.71780232e+01 2.71780232e+01 + 4.42085753e+01 7.77188361e+01 7.77188361e+01 1.09555261e+02 + 2.29994867e+02 2.29994867e+02 2.63868724e+02 3.85257256e+02 + 3.85257256e+02 3.85257256e+02 6.31394797e+02 6.87894897e+02 + 6.87894897e+02 1.54577889e+03] +multiplicity = 3.7555002 2S+1 = 4.0027491 +E1 = -98.47098406015681 Ecoul = 24.093871225901218 +cycle= 5 E= -74.3771128342556 delta_E= -2.91e-05 |g|= 0.000709 |ddm|= 0.00916 + CPU time for cycle= 5 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=0.00100325 +diis-c [-1.20368013e-07 1.99589428e-04 -4.44477436e-03 4.04273368e-02 + -2.39111600e-01 1.20292945e+00] +alpha HOMO (B3u) = -1.33078935995972 LUMO (Ag) = -0.145026997996098 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07154937432869 LUMO = -0.145026997996098 + mo_energy = [-2.14107899e+01 -2.07154937e+00 -1.45026998e-01 2.46667072e-01 + 4.15052864e-01 4.15052864e-01 1.56583364e+00 1.80836446e+00 + 1.80836446e+00 4.02421487e+00 4.02421487e+00 4.02421487e+00 + 5.15525994e+00 5.15525994e+00 5.49103846e+00 1.17065784e+01 + 1.17065784e+01 1.17065784e+01 1.30832842e+01 1.30832842e+01 + 1.65307721e+01 1.92870526e+01 1.92870526e+01 1.92870526e+01 + 1.92870526e+01 3.02540833e+01 3.02540833e+01 3.02540833e+01 + 3.21417817e+01 3.21417817e+01 4.49949396e+01 7.96922371e+01 + 7.96922371e+01 1.11245639e+02 1.22256171e+02 1.22256171e+02 + 1.22256171e+02 1.96742979e+02 1.96742979e+02 2.55449699e+02 + 4.50869879e+02 4.50869879e+02 4.50869879e+02 4.83669003e+02 + 4.83669003e+02 5.66960409e+02 1.22161029e+03 1.22161029e+03 + 1.26866609e+03 4.06596543e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15052864e-01 1.80836446e+00 4.02421487e+00 4.02421487e+00 + 5.15525994e+00 1.17065784e+01 1.17065784e+01 1.30832842e+01 + 1.92870526e+01 1.92870526e+01 1.92870526e+01 3.02540833e+01 + 3.02540833e+01 3.21417817e+01 7.96922371e+01 1.22256171e+02 + 1.22256171e+02 1.96742979e+02 4.50869879e+02 4.50869879e+02 + 4.83669003e+02 1.22161029e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15052864e-01 1.80836446e+00 4.02421487e+00 4.02421487e+00 + 5.15525994e+00 1.17065784e+01 1.17065784e+01 1.30832842e+01 + 1.92870526e+01 1.92870526e+01 1.92870526e+01 3.02540833e+01 + 3.02540833e+01 3.21417817e+01 7.96922371e+01 1.22256171e+02 + 1.22256171e+02 1.96742979e+02 4.50869879e+02 4.50869879e+02 + 4.83669003e+02 1.22161029e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15052864e-01 1.80836446e+00 4.02421487e+00 4.02421487e+00 + 5.15525994e+00 1.17065784e+01 1.17065784e+01 1.30832842e+01 + 1.92870526e+01 1.92870526e+01 1.92870526e+01 3.02540833e+01 + 3.02540833e+01 3.21417817e+01 7.96922371e+01 1.22256171e+02 + 1.22256171e+02 1.96742979e+02 4.50869879e+02 4.50869879e+02 + 4.83669003e+02 1.22161029e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692935 4.46599933 8.51732502 8.51732502 11.22079586 + 25.15794825 25.15794825 27.08331986 77.66720807 229.97685934 + 385.24506293 385.24506293 687.88994055] +alpha-B1u nocc = 1 HOMO = -1.33078935995977 LUMO = -0.0266134615710031 + mo_energy = [-1.33078936e+00 -2.66134616e-02 6.08956838e-01 1.41692935e+00 + 1.41692935e+00 2.35333218e+00 4.46599933e+00 4.46599933e+00 + 6.69482943e+00 8.51732502e+00 8.51732502e+00 8.51732502e+00 + 1.12207959e+01 1.12207959e+01 1.73775145e+01 2.51579483e+01 + 2.51579483e+01 2.51579483e+01 2.70833199e+01 2.70833199e+01 + 4.41482330e+01 7.76672081e+01 7.76672081e+01 1.09525681e+02 + 2.29976859e+02 2.29976859e+02 2.63856087e+02 3.85245063e+02 + 3.85245063e+02 3.85245063e+02 6.31389853e+02 6.87889941e+02 + 6.87889941e+02 1.54577700e+03] +alpha-B2u nocc = 1 HOMO = -1.33078935995975 LUMO = -0.0266134615711272 + mo_energy = [-1.33078936e+00 -2.66134616e-02 6.08956838e-01 1.41692935e+00 + 1.41692935e+00 2.35333218e+00 4.46599933e+00 4.46599933e+00 + 6.69482943e+00 8.51732502e+00 8.51732502e+00 8.51732502e+00 + 1.12207959e+01 1.12207959e+01 1.73775145e+01 2.51579483e+01 + 2.51579483e+01 2.51579483e+01 2.70833199e+01 2.70833199e+01 + 4.41482330e+01 7.76672081e+01 7.76672081e+01 1.09525681e+02 + 2.29976859e+02 2.29976859e+02 2.63856087e+02 3.85245063e+02 + 3.85245063e+02 3.85245063e+02 6.31389853e+02 6.87889941e+02 + 6.87889941e+02 1.54577700e+03] +alpha-B3u nocc = 1 HOMO = -1.33078935995972 LUMO = -0.0266134615711816 + mo_energy = [-1.33078936e+00 -2.66134616e-02 6.08956838e-01 1.41692935e+00 + 1.41692935e+00 2.35333218e+00 4.46599933e+00 4.46599933e+00 + 6.69482943e+00 8.51732502e+00 8.51732502e+00 8.51732502e+00 + 1.12207959e+01 1.12207959e+01 1.73775145e+01 2.51579483e+01 + 2.51579483e+01 2.51579483e+01 2.70833199e+01 2.70833199e+01 + 4.41482330e+01 7.76672081e+01 7.76672081e+01 1.09525681e+02 + 2.29976859e+02 2.29976859e+02 2.63856087e+02 3.85245063e+02 + 3.85245063e+02 3.85245063e+02 6.31389853e+02 6.87889941e+02 + 6.87889941e+02 1.54577700e+03] +beta-Ag nocc = 2 HOMO = -1.53066793106704 LUMO = -0.130750982459583 + mo_energy = [-2.12780502e+01 -1.53066793e+00 -1.30750982e-01 2.85884926e-01 + 4.61270183e-01 4.61270183e-01 1.65523370e+00 1.95093474e+00 + 1.95093474e+00 4.05613806e+00 4.05613806e+00 4.05613806e+00 + 5.32635296e+00 5.32635296e+00 5.60749723e+00 1.17807505e+01 + 1.17807505e+01 1.17807505e+01 1.32212947e+01 1.32212947e+01 + 1.66272828e+01 1.93294665e+01 1.93294665e+01 1.93294665e+01 + 1.93294665e+01 3.03341838e+01 3.03341838e+01 3.03341838e+01 + 3.22295075e+01 3.22295075e+01 4.50522104e+01 7.97370828e+01 + 7.97370828e+01 1.11274189e+02 1.22294528e+02 1.22294528e+02 + 1.22294528e+02 1.96761995e+02 1.96761995e+02 2.55462787e+02 + 4.50879150e+02 4.50879150e+02 4.50879150e+02 4.83676078e+02 + 4.83676078e+02 5.66966043e+02 1.22161263e+03 1.22161263e+03 + 1.26866836e+03 4.06596618e+03] +beta-B1g nocc = 0 + mo_energy = [4.61270183e-01 1.95093474e+00 4.05613806e+00 4.05613806e+00 + 5.32635296e+00 1.17807505e+01 1.17807505e+01 1.32212947e+01 + 1.93294665e+01 1.93294665e+01 1.93294665e+01 3.03341838e+01 + 3.03341838e+01 3.22295075e+01 7.97370828e+01 1.22294528e+02 + 1.22294528e+02 1.96761995e+02 4.50879150e+02 4.50879150e+02 + 4.83676078e+02 1.22161263e+03] +beta-B2g nocc = 0 + mo_energy = [4.61270183e-01 1.95093474e+00 4.05613806e+00 4.05613806e+00 + 5.32635296e+00 1.17807505e+01 1.17807505e+01 1.32212947e+01 + 1.93294665e+01 1.93294665e+01 1.93294665e+01 3.03341838e+01 + 3.03341838e+01 3.22295075e+01 7.97370828e+01 1.22294528e+02 + 1.22294528e+02 1.96761995e+02 4.50879150e+02 4.50879150e+02 + 4.83676078e+02 1.22161263e+03] +beta-B3g nocc = 0 + mo_energy = [4.61270183e-01 1.95093474e+00 4.05613806e+00 4.05613806e+00 + 5.32635296e+00 1.17807505e+01 1.17807505e+01 1.32212947e+01 + 1.93294665e+01 1.93294665e+01 1.93294665e+01 3.03341838e+01 + 3.03341838e+01 3.22295075e+01 7.97370828e+01 1.22294528e+02 + 1.22294528e+02 1.96761995e+02 4.50879150e+02 4.50879150e+02 + 4.83676078e+02 1.22161263e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059464 4.54599826 8.55287272 8.55287272 11.33110738 + 25.22228997 25.22228997 27.17810204 77.71900619 229.99500966 + 385.25741201 385.25741201 687.89491587] +beta-B1u nocc = 0 + mo_energy = [-3.82244511e-01 2.24651868e-02 7.15767719e-01 1.44059464e+00 + 1.44059464e+00 2.49072854e+00 4.54599826e+00 4.54599826e+00 + 6.82564673e+00 8.55287272e+00 8.55287272e+00 8.55287272e+00 + 1.13311074e+01 1.13311074e+01 1.74774928e+01 2.52222900e+01 + 2.52222900e+01 2.52222900e+01 2.71781020e+01 2.71781020e+01 + 4.42087090e+01 7.77190062e+01 7.77190062e+01 1.09555414e+02 + 2.29995010e+02 2.29995010e+02 2.63868825e+02 3.85257412e+02 + 3.85257412e+02 3.85257412e+02 6.31394799e+02 6.87894916e+02 + 6.87894916e+02 1.54577878e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82244511e-01 2.24651868e-02 7.15767719e-01 1.44059464e+00 + 1.44059464e+00 2.49072854e+00 4.54599826e+00 4.54599826e+00 + 6.82564673e+00 8.55287272e+00 8.55287272e+00 8.55287272e+00 + 1.13311074e+01 1.13311074e+01 1.74774928e+01 2.52222900e+01 + 2.52222900e+01 2.52222900e+01 2.71781020e+01 2.71781020e+01 + 4.42087090e+01 7.77190062e+01 7.77190062e+01 1.09555414e+02 + 2.29995010e+02 2.29995010e+02 2.63868825e+02 3.85257412e+02 + 3.85257412e+02 3.85257412e+02 6.31394799e+02 6.87894916e+02 + 6.87894916e+02 1.54577878e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82244511e-01 2.24651868e-02 7.15767719e-01 1.44059464e+00 + 1.44059464e+00 2.49072854e+00 4.54599826e+00 4.54599826e+00 + 6.82564673e+00 8.55287272e+00 8.55287272e+00 8.55287272e+00 + 1.13311074e+01 1.13311074e+01 1.74774928e+01 2.52222900e+01 + 2.52222900e+01 2.52222900e+01 2.71781020e+01 2.71781020e+01 + 4.42087090e+01 7.77190062e+01 7.77190062e+01 1.09555414e+02 + 2.29995010e+02 2.29995010e+02 2.63868825e+02 3.85257412e+02 + 3.85257412e+02 3.85257412e+02 6.31394799e+02 6.87894916e+02 + 6.87894916e+02 1.54577878e+03] +multiplicity = 3.7555579 2S+1 = 4.002778 +E1 = -98.47086069527748 Ecoul = 24.093747626138818 +cycle= 6 E= -74.3771130691387 delta_E= -2.35e-07 |g|= 3.4e-05 |ddm|= 0.000844 + CPU time for cycle= 6 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=4.80693e-05 +diis-c [-4.82673769e-10 -1.77720809e-05 2.78355848e-04 -2.69275519e-03 + 2.07241023e-02 -1.30987952e-01 1.11269602e+00] +alpha HOMO (B2u) = -1.33078500468175 LUMO (Ag) = -0.145027818778781 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155405964929 LUMO = -0.145027818778781 + mo_energy = [-2.14107777e+01 -2.07155406e+00 -1.45027819e-01 2.46665732e-01 + 4.15051236e-01 4.15051236e-01 1.56583305e+00 1.80836943e+00 + 1.80836943e+00 4.02421593e+00 4.02421593e+00 4.02421593e+00 + 5.15526416e+00 5.15526416e+00 5.49104041e+00 1.17065843e+01 + 1.17065843e+01 1.17065843e+01 1.30832915e+01 1.30832915e+01 + 1.65307781e+01 1.92870586e+01 1.92870586e+01 1.92870586e+01 + 1.92870586e+01 3.02540917e+01 3.02540917e+01 3.02540917e+01 + 3.21417903e+01 3.21417903e+01 4.49949481e+01 7.96922461e+01 + 7.96922461e+01 1.11245650e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449714e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051236e-01 1.80836943e+00 4.02421593e+00 4.02421593e+00 + 5.15526416e+00 1.17065843e+01 1.17065843e+01 1.30832915e+01 + 1.92870586e+01 1.92870586e+01 1.92870586e+01 3.02540917e+01 + 3.02540917e+01 3.21417903e+01 7.96922461e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051236e-01 1.80836943e+00 4.02421593e+00 4.02421593e+00 + 5.15526416e+00 1.17065843e+01 1.17065843e+01 1.30832915e+01 + 1.92870586e+01 1.92870586e+01 1.92870586e+01 3.02540917e+01 + 3.02540917e+01 3.21417903e+01 7.96922461e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051236e-01 1.80836943e+00 4.02421593e+00 4.02421593e+00 + 5.15526416e+00 1.17065843e+01 1.17065843e+01 1.30832915e+01 + 1.92870586e+01 1.92870586e+01 1.92870586e+01 3.02540917e+01 + 3.02540917e+01 3.21417903e+01 7.96922461e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692874 4.46600323 8.51732778 8.51732778 11.22080188 + 25.15795629 25.15795629 27.08332801 77.66721614 229.97687013 + 385.24507274 385.24507274 687.88996002] +alpha-B1u nocc = 1 HOMO = -1.33078500468198 LUMO = -0.0266114617618498 + mo_energy = [-1.33078500e+00 -2.66114618e-02 6.08959421e-01 1.41692874e+00 + 1.41692874e+00 2.35333721e+00 4.46600323e+00 4.46600323e+00 + 6.69483600e+00 8.51732778e+00 8.51732778e+00 8.51732778e+00 + 1.12208019e+01 1.12208019e+01 1.73775225e+01 2.51579563e+01 + 2.51579563e+01 2.51579563e+01 2.70833280e+01 2.70833280e+01 + 4.41482423e+01 7.76672161e+01 7.76672161e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245073e+02 + 3.85245073e+02 3.85245073e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078500468175 LUMO = -0.0266114617619646 + mo_energy = [-1.33078500e+00 -2.66114618e-02 6.08959421e-01 1.41692874e+00 + 1.41692874e+00 2.35333721e+00 4.46600323e+00 4.46600323e+00 + 6.69483600e+00 8.51732778e+00 8.51732778e+00 8.51732778e+00 + 1.12208019e+01 1.12208019e+01 1.73775225e+01 2.51579563e+01 + 2.51579563e+01 2.51579563e+01 2.70833280e+01 2.70833280e+01 + 4.41482423e+01 7.76672161e+01 7.76672161e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245073e+02 + 3.85245073e+02 3.85245073e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078500468184 LUMO = -0.0266114617619677 + mo_energy = [-1.33078500e+00 -2.66114618e-02 6.08959421e-01 1.41692874e+00 + 1.41692874e+00 2.35333721e+00 4.46600323e+00 4.46600323e+00 + 6.69483600e+00 8.51732778e+00 8.51732778e+00 8.51732778e+00 + 1.12208019e+01 1.12208019e+01 1.73775225e+01 2.51579563e+01 + 2.51579563e+01 2.51579563e+01 2.70833280e+01 2.70833280e+01 + 4.41482423e+01 7.76672161e+01 7.76672161e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245073e+02 + 3.85245073e+02 3.85245073e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066715404123 LUMO = -0.130751010551422 + mo_energy = [-2.12780401e+01 -1.53066715e+00 -1.30751011e-01 2.85884985e-01 + 4.61271083e-01 4.61271083e-01 1.65523489e+00 1.95093599e+00 + 1.95093599e+00 4.05613855e+00 4.05613855e+00 4.05613855e+00 + 5.32635772e+00 5.32635772e+00 5.60750180e+00 1.17807560e+01 + 1.17807560e+01 1.17807560e+01 1.32213019e+01 1.32213019e+01 + 1.66272905e+01 1.93294720e+01 1.93294720e+01 1.93294720e+01 + 1.93294720e+01 3.03341927e+01 3.03341927e+01 3.03341927e+01 + 3.22295153e+01 3.22295153e+01 4.50522197e+01 7.97370912e+01 + 7.97370912e+01 1.11274200e+02 1.22294535e+02 1.22294535e+02 + 1.22294535e+02 1.96762007e+02 1.96762007e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271083e-01 1.95093599e+00 4.05613855e+00 4.05613855e+00 + 5.32635772e+00 1.17807560e+01 1.17807560e+01 1.32213019e+01 + 1.93294720e+01 1.93294720e+01 1.93294720e+01 3.03341927e+01 + 3.03341927e+01 3.22295153e+01 7.97370912e+01 1.22294535e+02 + 1.22294535e+02 1.96762007e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271083e-01 1.95093599e+00 4.05613855e+00 4.05613855e+00 + 5.32635772e+00 1.17807560e+01 1.17807560e+01 1.32213019e+01 + 1.93294720e+01 1.93294720e+01 1.93294720e+01 3.03341927e+01 + 3.03341927e+01 3.22295153e+01 7.97370912e+01 1.22294535e+02 + 1.22294535e+02 1.96762007e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271083e-01 1.95093599e+00 4.05613855e+00 4.05613855e+00 + 5.32635772e+00 1.17807560e+01 1.17807560e+01 1.32213019e+01 + 1.93294720e+01 1.93294720e+01 1.93294720e+01 3.03341927e+01 + 3.03341927e+01 3.22295153e+01 7.97370912e+01 1.22294535e+02 + 1.22294535e+02 1.96762007e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059503 4.54600013 8.55287448 8.55287448 11.33111403 + 25.22229842 25.22229842 27.17811031 77.71901349 229.99502011 + 385.25742148 385.25742148 687.89493543] +beta-B1u nocc = 0 + mo_energy = [-3.82240613e-01 2.24657499e-02 7.15769520e-01 1.44059503e+00 + 1.44059503e+00 2.49073125e+00 4.54600013e+00 4.54600013e+00 + 6.82565114e+00 8.55287448e+00 8.55287448e+00 8.55287448e+00 + 1.13311140e+01 1.13311140e+01 1.74775007e+01 2.52222984e+01 + 2.52222984e+01 2.52222984e+01 2.71781103e+01 2.71781103e+01 + 4.42087182e+01 7.77190135e+01 7.77190135e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240613e-01 2.24657499e-02 7.15769520e-01 1.44059503e+00 + 1.44059503e+00 2.49073125e+00 4.54600013e+00 4.54600013e+00 + 6.82565114e+00 8.55287448e+00 8.55287448e+00 8.55287448e+00 + 1.13311140e+01 1.13311140e+01 1.74775007e+01 2.52222984e+01 + 2.52222984e+01 2.52222984e+01 2.71781103e+01 2.71781103e+01 + 4.42087182e+01 7.77190135e+01 7.77190135e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240613e-01 2.24657499e-02 7.15769520e-01 1.44059503e+00 + 1.44059503e+00 2.49073125e+00 4.54600013e+00 4.54600013e+00 + 6.82565114e+00 8.55287448e+00 8.55287448e+00 8.55287448e+00 + 1.13311140e+01 1.13311140e+01 1.74775007e+01 2.52222984e+01 + 2.52222984e+01 2.52222984e+01 2.71781103e+01 2.71781103e+01 + 4.42087182e+01 7.77190135e+01 7.77190135e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47082891321531 Ecoul = 24.09371584347445 +cycle= 7 E= -74.3771130697409 delta_E= -6.02e-10 |g|= 2.39e-06 |ddm|= 3.08e-05 + CPU time for cycle= 7 3.87 sec, wall time 0.97 sec +diis-norm(errvec)=3.37455e-06 +diis-c [-3.02677387e-12 1.39990535e-07 -2.16811409e-05 2.33011164e-04 + -1.86659818e-03 1.22347748e-02 -1.38865574e-01 1.12828593e+00] +alpha HOMO (B3u) = -1.33078448122709 LUMO (Ag) = -0.14502799974167 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155488564602 LUMO = -0.14502799974167 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45028000e-01 2.46665457e-01 + 4.15051143e-01 4.15051143e-01 1.56583265e+00 1.80836937e+00 + 1.80836937e+00 4.02421586e+00 4.02421586e+00 4.02421586e+00 + 5.15526396e+00 5.15526396e+00 5.49103992e+00 1.17065841e+01 + 1.17065841e+01 1.17065841e+01 1.30832912e+01 1.30832912e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540912e+01 3.02540912e+01 3.02540912e+01 + 3.21417898e+01 3.21417898e+01 4.49949475e+01 7.96922454e+01 + 7.96922454e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051143e-01 1.80836937e+00 4.02421586e+00 4.02421586e+00 + 5.15526396e+00 1.17065841e+01 1.17065841e+01 1.30832912e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540912e+01 + 3.02540912e+01 3.21417898e+01 7.96922454e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051143e-01 1.80836937e+00 4.02421586e+00 4.02421586e+00 + 5.15526396e+00 1.17065841e+01 1.17065841e+01 1.30832912e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540912e+01 + 3.02540912e+01 3.21417898e+01 7.96922454e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051143e-01 1.80836937e+00 4.02421586e+00 4.02421586e+00 + 5.15526396e+00 1.17065841e+01 1.17065841e+01 1.30832912e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540912e+01 + 3.02540912e+01 3.21417898e+01 7.96922454e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692866 4.46600314 8.5173277 8.5173277 11.22080163 + 25.15795598 25.15795598 27.08332752 77.6672154 229.9768695 + 385.24507206 385.24507206 687.88995984] +alpha-B1u nocc = 1 HOMO = -1.33078448122716 LUMO = -0.0266116513989955 + mo_energy = [-1.33078448e+00 -2.66116514e-02 6.08959288e-01 1.41692866e+00 + 1.41692866e+00 2.35333720e+00 4.46600314e+00 4.46600314e+00 + 6.69483583e+00 8.51732770e+00 8.51732770e+00 8.51732770e+00 + 1.12208016e+01 1.12208016e+01 1.73775221e+01 2.51579560e+01 + 2.51579560e+01 2.51579560e+01 2.70833275e+01 2.70833275e+01 + 4.41482417e+01 7.76672154e+01 7.76672154e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078448122724 LUMO = -0.0266116513991817 + mo_energy = [-1.33078448e+00 -2.66116514e-02 6.08959288e-01 1.41692866e+00 + 1.41692866e+00 2.35333720e+00 4.46600314e+00 4.46600314e+00 + 6.69483583e+00 8.51732770e+00 8.51732770e+00 8.51732770e+00 + 1.12208016e+01 1.12208016e+01 1.73775221e+01 2.51579560e+01 + 2.51579560e+01 2.51579560e+01 2.70833275e+01 2.70833275e+01 + 4.41482417e+01 7.76672154e+01 7.76672154e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078448122709 LUMO = -0.0266116513990308 + mo_energy = [-1.33078448e+00 -2.66116514e-02 6.08959288e-01 1.41692866e+00 + 1.41692866e+00 2.35333720e+00 4.46600314e+00 4.46600314e+00 + 6.69483583e+00 8.51732770e+00 8.51732770e+00 8.51732770e+00 + 1.12208016e+01 1.12208016e+01 1.73775221e+01 2.51579560e+01 + 2.51579560e+01 2.51579560e+01 2.70833275e+01 2.70833275e+01 + 4.41482417e+01 7.76672154e+01 7.76672154e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066786104742 LUMO = -0.1307510486774 + mo_energy = [-2.12780407e+01 -1.53066786e+00 -1.30751049e-01 2.85884914e-01 + 4.61271085e-01 4.61271085e-01 1.65523477e+00 1.95093577e+00 + 1.95093577e+00 4.05613843e+00 4.05613843e+00 4.05613843e+00 + 5.32635746e+00 5.32635746e+00 5.60750155e+00 1.17807558e+01 + 1.17807558e+01 1.17807558e+01 1.32213014e+01 1.32213014e+01 + 1.66272901e+01 1.93294718e+01 1.93294718e+01 1.93294718e+01 + 1.93294718e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522191e+01 7.97370904e+01 + 7.97370904e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462801e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271085e-01 1.95093577e+00 4.05613843e+00 4.05613843e+00 + 5.32635746e+00 1.17807558e+01 1.17807558e+01 1.32213014e+01 + 1.93294718e+01 1.93294718e+01 1.93294718e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370904e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271085e-01 1.95093577e+00 4.05613843e+00 4.05613843e+00 + 5.32635746e+00 1.17807558e+01 1.17807558e+01 1.32213014e+01 + 1.93294718e+01 1.93294718e+01 1.93294718e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370904e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271085e-01 1.95093577e+00 4.05613843e+00 4.05613843e+00 + 5.32635746e+00 1.17807558e+01 1.17807558e+01 1.32213014e+01 + 1.93294718e+01 1.93294718e+01 1.93294718e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370904e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059499 4.54599994 8.55287433 8.55287433 11.33111375 + 25.2222981 25.2222981 27.17810974 77.71901266 229.99501947 + 385.25742078 385.25742078 687.8949353 ] +beta-B1u nocc = 0 + mo_energy = [-3.82240856e-01 2.24656519e-02 7.15769394e-01 1.44059499e+00 + 1.44059499e+00 2.49073096e+00 4.54599994e+00 4.54599994e+00 + 6.82565076e+00 8.55287433e+00 8.55287433e+00 8.55287433e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222981e+01 + 2.52222981e+01 2.52222981e+01 2.71781097e+01 2.71781097e+01 + 4.42087176e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995019e+02 2.29995019e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240856e-01 2.24656519e-02 7.15769394e-01 1.44059499e+00 + 1.44059499e+00 2.49073096e+00 4.54599994e+00 4.54599994e+00 + 6.82565076e+00 8.55287433e+00 8.55287433e+00 8.55287433e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222981e+01 + 2.52222981e+01 2.52222981e+01 2.71781097e+01 2.71781097e+01 + 4.42087176e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995019e+02 2.29995019e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240856e-01 2.24656519e-02 7.15769394e-01 1.44059499e+00 + 1.44059499e+00 2.49073096e+00 4.54599994e+00 4.54599994e+00 + 6.82565076e+00 8.55287433e+00 8.55287433e+00 8.55287433e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222981e+01 + 2.52222981e+01 2.52222981e+01 2.71781097e+01 2.71781097e+01 + 4.42087176e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995019e+02 2.29995019e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083118389548 Ecoul = 24.093718114152168 +cycle= 8 E= -74.3771130697433 delta_E= -2.46e-12 |g|= 2.06e-07 |ddm|= 3.15e-06 + CPU time for cycle= 8 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=2.9146e-07 +diis-c [-6.55925660e-15 1.12009230e-07 2.05275476e-06 -2.37808502e-05 + 1.96579742e-04 -1.25785148e-03 1.67464704e-02 -1.86634204e-01 + 1.17097062e+00] +alpha HOMO (B1u) = -1.3307843984719 LUMO (Ag) = -0.145027992577024 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715548891357 LUMO = -0.145027992577024 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027993e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080171 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.3307843984719 LUMO = -0.0266116376283985 + mo_energy = [-1.33078440e+00 -2.66116376e-02 6.08959323e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078439847199 LUMO = -0.0266116376288309 + mo_energy = [-1.33078440e+00 -2.66116376e-02 6.08959323e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078439847201 LUMO = -0.0266116376288942 + mo_energy = [-1.33078440e+00 -2.66116376e-02 6.08959323e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782818387 LUMO = -0.130751046154891 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093582e+00 + 1.95093582e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807558e+01 + 1.17807558e+01 1.17807558e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093582e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807558e+01 1.17807558e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093582e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807558e+01 1.17807558e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093582e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807558e+01 1.17807558e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111383 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656603e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656603e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656603e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083117244318 Ecoul = 24.093718102699967 +cycle= 9 E= -74.3771130697432 delta_E= 9.95e-14 |g|= 7.13e-09 |ddm|= 1.53e-07 + CPU time for cycle= 9 3.87 sec, wall time 0.97 sec +diis-norm(errvec)=1.00839e-08 +Linear dependence found in DIIS error vectors. +diis-c [-1.86150092e-15 5.85858175e-01 9.23579477e-07 -1.12608747e-05 + 9.67271977e-05 -6.23689730e-04 7.72378950e-03 -7.99746057e-02 + 4.86929941e-01] +alpha HOMO (B2u) = -1.33078439618458 LUMO (Ag) = -0.145027991812634 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155488657911 LUMO = -0.145027991812634 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665466e-01 + 4.15051172e-01 4.15051172e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526404e+00 5.15526404e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307776e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949476e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051172e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526404e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051172e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526404e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051172e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526404e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.4660032 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332762 77.66721549 229.97686958 + 385.24507213 385.24507213 687.88995993] +alpha-B1u nocc = 1 HOMO = -1.33078439618471 LUMO = -0.0266116364933985 + mo_energy = [-1.33078440e+00 -2.66116365e-02 6.08959325e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600320e+00 4.46600320e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078439618458 LUMO = -0.0266116364936165 + mo_energy = [-1.33078440e+00 -2.66116365e-02 6.08959325e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600320e+00 4.46600320e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078439618459 LUMO = -0.0266116364933982 + mo_energy = [-1.33078440e+00 -2.66116365e-02 6.08959325e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600320e+00 4.46600320e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782234661 LUMO = -0.130751045889043 + mo_energy = [-2.12780406e+01 -1.53066782e+00 -1.30751046e-01 2.85884925e-01 + 4.61271112e-01 4.61271112e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613849e+00 4.05613849e+00 4.05613849e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295148e+01 3.22295148e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271112e-01 1.95093583e+00 4.05613849e+00 4.05613849e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295148e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271112e-01 1.95093583e+00 4.05613849e+00 4.05613849e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295148e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271112e-01 1.95093583e+00 4.05613849e+00 4.05613849e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295148e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059502 4.54600001 8.5528744 8.5528744 11.33111384 + 25.2222982 25.2222982 27.17810983 77.71901273 229.99501955 + 385.25742085 385.25742085 687.8949354 ] +beta-B1u nocc = 0 + mo_energy = [-3.82240790e-01 2.24656613e-02 7.15769421e-01 1.44059502e+00 + 1.44059502e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775003e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240790e-01 2.24656613e-02 7.15769421e-01 1.44059502e+00 + 1.44059502e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775003e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240790e-01 2.24656613e-02 7.15769421e-01 1.44059502e+00 + 1.44059502e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775003e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116398707 Ecoul = 24.09371809424369 +cycle= 10 E= -74.3771130697434 delta_E= -1.71e-13 |g|= 4.91e-09 |ddm|= 7.04e-09 + CPU time for cycle= 10 3.87 sec, wall time 0.98 sec +diis-norm(errvec)=6.93855e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.35243016e-15 3.64633933e-01 3.64826399e-01 -2.00712558e-06 + 2.88257886e-05 -2.13903882e-04 3.50173591e-03 -4.42507376e-02 + 3.11475754e-01] +alpha HOMO (B1u) = -1.33078439749168 LUMO (Ag) = -0.145027991965159 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155488818901 LUMO = -0.145027991965159 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665466e-01 + 4.15051172e-01 4.15051172e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526404e+00 5.15526404e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949476e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051172e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526404e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051172e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526404e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051172e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526404e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.4660032 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332762 77.66721549 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078439749168 LUMO = -0.0266116366952953 + mo_energy = [-1.33078440e+00 -2.66116367e-02 6.08959325e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600320e+00 4.46600320e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078439749186 LUMO = -0.0266116366952761 + mo_energy = [-1.33078440e+00 -2.66116367e-02 6.08959325e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600320e+00 4.46600320e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078439749179 LUMO = -0.0266116366955462 + mo_energy = [-1.33078440e+00 -2.66116367e-02 6.08959325e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600320e+00 4.46600320e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782330302 LUMO = -0.130751045936652 + mo_energy = [-2.12780406e+01 -1.53066782e+00 -1.30751046e-01 2.85884925e-01 + 4.61271112e-01 4.61271112e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295148e+01 3.22295148e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271112e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295148e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271112e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295148e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271112e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295148e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.2222982 25.2222982 27.17810983 77.71901273 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240791e-01 2.24656611e-02 7.15769420e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775003e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240791e-01 2.24656611e-02 7.15769420e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775003e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240791e-01 2.24656611e-02 7.15769420e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775003e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116624943 Ecoul = 24.093718096506173 +cycle= 11 E= -74.3771130697432 delta_E= 1.42e-13 |g|= 3.63e-09 |ddm|= 1.92e-09 + CPU time for cycle= 11 3.85 sec, wall time 0.97 sec +diis-norm(errvec)=5.13745e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.59436782e-16 3.31064961e-01 3.41097910e-01 3.39652485e-01 + 5.80447016e-09 -3.19305377e-06 5.44509159e-05 6.98532875e-05 + -1.19364729e-02] +alpha HOMO (B1u) = -1.33078440008436 LUMO (Ag) = -0.145027992173083 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489188701 LUMO = -0.145027992173083 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440008436 LUMO = -0.0266116368523129 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440008437 LUMO = -0.0266116368521764 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.3307844000844 LUMO = -0.0266116368520319 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782525217 LUMO = -0.130751046040015 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.4708311685992 Ecoul = 24.09371809885598 +cycle= 12 E= -74.3771130697432 delta_E= 2.84e-14 |g|= 6.51e-10 |ddm|= 3.97e-09 + CPU time for cycle= 12 3.87 sec, wall time 0.97 sec +diis-norm(errvec)=9.20717e-10 +Linear dependence found in DIIS error vectors. +diis-c [-5.42668958e-17 2.47625354e-01 2.53151648e-01 2.52262341e-01 + 2.53726308e-01 -2.28647111e-06 4.38971850e-05 -1.12044675e-04 + -6.69521690e-03] +alpha HOMO (B1u) = -1.33078440005013 LUMO (Ag) = -0.145027992173419 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489187593 LUMO = -0.145027992173419 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440005013 LUMO = -0.0266116368513925 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440005023 LUMO = -0.026611636851393 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440005016 LUMO = -0.0266116368512244 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782516624 LUMO = -0.130751046036991 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.4708311685078 Ecoul = 24.093718098764505 +cycle= 13 E= -74.3771130697433 delta_E= -8.53e-14 |g|= 5.33e-10 |ddm|= 2.24e-10 + CPU time for cycle= 13 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=7.53792e-10 +Linear dependence found in DIIS error vectors. +diis-c [-7.83716950e-16 1.97097586e-01 2.01728270e-01 2.01026281e-01 + 2.02260853e-01 2.02284157e-01 1.59759305e-05 -9.25113190e-05 + -4.32061143e-03] +alpha HOMO (B1u) = -1.330784400006 LUMO (Ag) = -0.145027992172554 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489185445 LUMO = -0.145027992172554 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.330784400006 LUMO = -0.0266116368472018 + mo_energy = [-1.33078440e+00 -2.66116368e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440000601 LUMO = -0.0266116368471007 + mo_energy = [-1.33078440e+00 -2.66116368e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440000611 LUMO = -0.0266116368471631 + mo_energy = [-1.33078440e+00 -2.66116368e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782537111 LUMO = -0.130751046049172 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116834389 Ecoul = 24.093718098600693 +cycle= 14 E= -74.3771130697432 delta_E= 9.95e-14 |g|= 6.2e-10 |ddm|= 6.65e-10 + CPU time for cycle= 14 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=8.76651e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.45823153e-17 1.64585987e-01 1.67717720e-01 1.67369013e-01 + 1.68700043e-01 1.68706680e-01 1.68802832e-01 2.06416926e-04 + -6.08869325e-03] +alpha HOMO (B2u) = -1.33078440010274 LUMO (Ag) = -0.145027992183699 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715548919899 LUMO = -0.145027992183699 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686956 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440010297 LUMO = -0.0266116368535216 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440010274 LUMO = -0.0266116368535918 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440010288 LUMO = -0.0266116368535016 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.530667825475 LUMO = -0.130751046054272 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501953 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.4708311683597 Ecoul = 24.093718098616392 +cycle= 15 E= -74.3771130697433 delta_E= -9.95e-14 |g|= 5.66e-10 |ddm|= 1.9e-10 + CPU time for cycle= 15 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=8.00472e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 2.39120493e-16 1.41836578e-01 1.42850970e-01 1.42736805e-01 + 1.43846861e-01 1.43838864e-01 1.43883063e-01 1.43902905e-01 + -2.89604629e-03] +alpha HOMO (B3u) = -1.3307844000706 LUMO (Ag) = -0.145027992185203 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489196774 LUMO = -0.145027992185203 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440007083 LUMO = -0.0266116368538719 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440007068 LUMO = -0.0266116368537749 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.3307844000706 LUMO = -0.0266116368538322 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782539669 LUMO = -0.130751046050255 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116831513 Ecoul = 24.093718098571912 +cycle= 16 E= -74.3771130697432 delta_E= 8.53e-14 |g|= 5e-10 |ddm|= 6.92e-11 + CPU time for cycle= 16 3.87 sec, wall time 1.00 sec +diis-norm(errvec)=7.07878e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078440010124 LUMO (Ag) = -0.145027992186124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489195681 LUMO = -0.145027992186124 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440010138 LUMO = -0.0266116368576541 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440010124 LUMO = -0.0266116368575591 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.3307844001013 LUMO = -0.0266116368575914 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782535362 LUMO = -0.130751046048794 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.4708311682989 Ecoul = 24.093718098555634 +cycle= 17 E= -74.3771130697433 delta_E= -5.68e-14 |g|= 4.63e-10 |ddm|= 1.07e-10 + CPU time for cycle= 17 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=6.54462e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078440016342 LUMO (Ag) = -0.145027992189075 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489207409 LUMO = -0.145027992189075 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440016356 LUMO = -0.0266116368587029 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440016342 LUMO = -0.0266116368587009 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440016355 LUMO = -0.0266116368585766 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782531893 LUMO = -0.130751046046805 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501953 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116837797 Ecoul = 24.09371809863465 +cycle= 18 E= -74.3771130697433 delta_E= -4.26e-14 |g|= 2.99e-10 |ddm|= 2.1e-10 + CPU time for cycle= 18 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=4.22875e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078440013143 LUMO (Ag) = -0.145027992188079 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489207273 LUMO = -0.145027992188079 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013148 LUMO = -0.0266116368560534 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440013143 LUMO = -0.0266116368561447 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013143 LUMO = -0.0266116368562127 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782522807 LUMO = -0.130751046043326 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116834423 Ecoul = 24.093718098600995 +cycle= 19 E= -74.3771130697432 delta_E= 7.11e-14 |g|= 1.97e-10 |ddm|= 1.23e-10 + CPU time for cycle= 19 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=2.78365e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078440011471 LUMO (Ag) = -0.145027992187163 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489208526 LUMO = -0.145027992187163 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440011473 LUMO = -0.0266116368546637 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440011471 LUMO = -0.0266116368544981 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440011478 LUMO = -0.0266116368545551 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782518438 LUMO = -0.130751046040778 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116832023 Ecoul = 24.09371809857697 +cycle= 20 E= -74.3771130697433 delta_E= -1.42e-14 |g|= 1.34e-10 |ddm|= 7.92e-11 + CPU time for cycle= 20 3.85 sec, wall time 0.97 sec +diis-norm(errvec)=1.88845e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078440011892 LUMO (Ag) = -0.145027992187974 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489209454 LUMO = -0.145027992187974 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440011895 LUMO = -0.0266116368546478 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440011892 LUMO = -0.0266116368548747 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440011894 LUMO = -0.026611636854725 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.5306678251844 LUMO = -0.130751046041529 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116832296 Ecoul = 24.093718098579647 +cycle= 21 E= -74.3771130697433 delta_E= -5.68e-14 |g|= 1.23e-10 |ddm|= 2.13e-11 + CPU time for cycle= 21 3.85 sec, wall time 0.97 sec +diis-norm(errvec)=1.74104e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078440012128 LUMO (Ag) = -0.145027992188859 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489210023 LUMO = -0.145027992188859 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440012144 LUMO = -0.0266116368545078 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.3307844001214 LUMO = -0.0266116368547897 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440012128 LUMO = -0.0266116368548404 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782518321 LUMO = -0.13075104604164 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.4708311683226 Ecoul = 24.09371809857929 +cycle= 22 E= -74.3771130697433 delta_E= 0 |g|= 1.17e-10 |ddm|= 1.77e-11 + CPU time for cycle= 22 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=1.66719e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078440012517 LUMO (Ag) = -0.145027992188275 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489210815 LUMO = -0.145027992188275 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440012551 LUMO = -0.0266116368552183 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440012517 LUMO = -0.0266116368550987 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.3307844001254 LUMO = -0.0266116368550214 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782517229 LUMO = -0.130751046040427 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116832886 Ecoul = 24.093718098585494 +cycle= 23 E= -74.3771130697434 delta_E= -4.26e-14 |g|= 9.79e-11 |ddm|= 3.02e-11 + CPU time for cycle= 23 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=1.38348e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078440012946 LUMO (Ag) = -0.145027992188964 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489211538 LUMO = -0.145027992188964 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440012956 LUMO = -0.026611636855071 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440012946 LUMO = -0.0266116368554193 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440012951 LUMO = -0.026611636855199 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782516029 LUMO = -0.130751046040248 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.4708311683382 Ecoul = 24.093718098594934 +cycle= 24 E= -74.3771130697433 delta_E= 9.95e-14 |g|= 7.96e-11 |ddm|= 1.96e-11 + CPU time for cycle= 24 3.87 sec, wall time 0.97 sec +diis-norm(errvec)=1.12228e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078440013255 LUMO (Ag) = -0.145027992188837 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489212012 LUMO = -0.145027992188837 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013284 LUMO = -0.0266116368552303 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440013255 LUMO = -0.0266116368553577 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013264 LUMO = -0.026611636855198 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782515003 LUMO = -0.130751046039792 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.4708311683462 Ecoul = 24.093718098602952 +cycle= 25 E= -74.3771130697432 delta_E= 1.42e-14 |g|= 6.19e-11 |ddm|= 1.8e-11 + CPU time for cycle= 25 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=8.75939e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078440013445 LUMO (Ag) = -0.14502799218855 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489212559 LUMO = -0.14502799218855 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013467 LUMO = -0.0266116368553173 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440013445 LUMO = -0.0266116368552023 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013447 LUMO = -0.0266116368554229 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782514012 LUMO = -0.130751046039727 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116835393 Ecoul = 24.093718098610694 +cycle= 26 E= -74.3771130697432 delta_E= 1.42e-14 |g|= 4.79e-11 |ddm|= 1.96e-11 + CPU time for cycle= 26 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=6.80467e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078440013623 LUMO (Ag) = -0.145027992189123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489213047 LUMO = -0.145027992189123 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013623 LUMO = -0.0266116368554571 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.3307844001363 LUMO = -0.0266116368554142 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013624 LUMO = -0.026611636855434 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782513433 LUMO = -0.130751046039294 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116835964 Ecoul = 24.093718098616357 +cycle= 27 E= -74.3771130697433 delta_E= -4.26e-14 |g|= 4e-11 |ddm|= 2.24e-11 + CPU time for cycle= 27 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=5.72547e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078440013692 LUMO (Ag) = -0.145027992189076 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489213228 LUMO = -0.145027992189076 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013713 LUMO = -0.0266116368555261 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440013693 LUMO = -0.0266116368555449 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013692 LUMO = -0.0266116368554818 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.5306678251292 LUMO = -0.13075104603887 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116836315 Ecoul = 24.093718098619917 +cycle= 28 E= -74.3771130697432 delta_E= 4.26e-14 |g|= 3.54e-11 |ddm|= 1.41e-11 + CPU time for cycle= 28 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=5.11147e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078440013735 LUMO (Ag) = -0.145027992188568 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489213351 LUMO = -0.145027992188568 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013743 LUMO = -0.0266116368554032 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440013756 LUMO = -0.0266116368552617 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013735 LUMO = -0.0266116368552726 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782512738 LUMO = -0.130751046038138 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116836511 Ecoul = 24.093718098621792 +cycle= 29 E= -74.3771130697433 delta_E= -8.53e-14 |g|= 2.84e-11 |ddm|= 1.91e-11 + CPU time for cycle= 29 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=4.06701e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078440013781 LUMO (Ag) = -0.145027992188689 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489213493 LUMO = -0.145027992188689 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013781 LUMO = -0.0266116368554969 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440013788 LUMO = -0.0266116368555201 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013783 LUMO = -0.0266116368552805 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782512422 LUMO = -0.130751046038087 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116836772 Ecoul = 24.093718098624386 +cycle= 30 E= -74.3771130697433 delta_E= -1.42e-14 |g|= 2.52e-11 |ddm|= 4.3e-11 + CPU time for cycle= 30 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=3.58336e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078440013815 LUMO (Ag) = -0.145027992188964 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489213537 LUMO = -0.145027992188964 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013817 LUMO = -0.0266116368553524 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440013815 LUMO = -0.0266116368553653 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013826 LUMO = -0.0266116368552938 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782512009 LUMO = -0.13075104603766 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116836933 Ecoul = 24.093718098626006 +cycle= 31 E= -74.3771130697433 delta_E= 0 |g|= 2.5e-11 |ddm|= 1.81e-11 + CPU time for cycle= 31 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=3.44845e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078440013836 LUMO (Ag) = -0.14502799218877 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489213594 LUMO = -0.14502799218877 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013858 LUMO = -0.0266116368553153 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440013852 LUMO = -0.0266116368553043 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013836 LUMO = -0.0266116368552925 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782511833 LUMO = -0.130751046037224 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116837074 Ecoul = 24.093718098627374 +cycle= 32 E= -74.3771130697434 delta_E= -2.84e-14 |g|= 2.38e-11 |ddm|= 2.5e-11 + CPU time for cycle= 32 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=3.27189e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078440013856 LUMO (Ag) = -0.145027992188649 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489213651 LUMO = -0.145027992188649 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013856 LUMO = -0.0266116368553596 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440013862 LUMO = -0.0266116368558601 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013861 LUMO = -0.0266116368554435 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782511573 LUMO = -0.130751046037284 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116837182 Ecoul = 24.093718098628482 +cycle= 33 E= -74.3771130697433 delta_E= 2.84e-14 |g|= 1.77e-11 |ddm|= 1.57e-11 + CPU time for cycle= 33 3.86 sec, wall time 0.97 sec +diis-norm(errvec)=2.61596e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3307844001387 LUMO (Ag) = -0.145027992188976 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489213732 LUMO = -0.145027992188976 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013879 LUMO = -0.0266116368555814 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.3307844001387 LUMO = -0.0266116368551616 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013877 LUMO = -0.0266116368554036 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782511421 LUMO = -0.130751046037444 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116837459 Ecoul = 24.093718098631282 +cycle= 34 E= -74.3771130697433 delta_E= 2.84e-14 |g|= 1.55e-11 |ddm|= 8.62e-12 + CPU time for cycle= 34 3.86 sec, wall time 0.97 sec +alpha HOMO (B3u) = -1.33078440013914 LUMO (Ag) = -0.145027992188203 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155489213769 LUMO = -0.145027992188203 + mo_energy = [-2.14107785e+01 -2.07155489e+00 -1.45027992e-01 2.46665465e-01 + 4.15051171e-01 4.15051171e-01 1.56583267e+00 1.80836941e+00 + 1.80836941e+00 4.02421591e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 5.15526403e+00 5.49103997e+00 1.17065842e+01 + 1.17065842e+01 1.17065842e+01 1.30832913e+01 1.30832913e+01 + 1.65307775e+01 1.92870585e+01 1.92870585e+01 1.92870585e+01 + 1.92870585e+01 3.02540913e+01 3.02540913e+01 3.02540913e+01 + 3.21417899e+01 3.21417899e+01 4.49949475e+01 7.96922455e+01 + 7.96922455e+01 1.11245649e+02 1.22256178e+02 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 1.96742990e+02 2.55449713e+02 + 4.50869892e+02 4.50869892e+02 4.50869892e+02 4.83669020e+02 + 4.83669020e+02 5.66960429e+02 1.22161032e+03 1.22161032e+03 + 1.26866612e+03 4.06596546e+03] +alpha-B1g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B2g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-B3g nocc = 0 + mo_energy = [4.15051171e-01 1.80836941e+00 4.02421591e+00 4.02421591e+00 + 5.15526403e+00 1.17065842e+01 1.17065842e+01 1.30832913e+01 + 1.92870585e+01 1.92870585e+01 1.92870585e+01 3.02540913e+01 + 3.02540913e+01 3.21417899e+01 7.96922455e+01 1.22256178e+02 + 1.22256178e+02 1.96742990e+02 4.50869892e+02 4.50869892e+02 + 4.83669020e+02 1.22161032e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.41692868 4.46600319 8.51732776 8.51732776 11.22080172 + 25.15795608 25.15795608 27.08332761 77.66721548 229.97686957 + 385.24507212 385.24507212 687.88995992] +alpha-B1u nocc = 1 HOMO = -1.33078440013929 LUMO = -0.0266116368555381 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B2u nocc = 1 HOMO = -1.33078440013917 LUMO = -0.0266116368556144 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +alpha-B3u nocc = 1 HOMO = -1.33078440013914 LUMO = -0.0266116368553847 + mo_energy = [-1.33078440e+00 -2.66116369e-02 6.08959324e-01 1.41692868e+00 + 1.41692868e+00 2.35333726e+00 4.46600319e+00 4.46600319e+00 + 6.69483592e+00 8.51732776e+00 8.51732776e+00 8.51732776e+00 + 1.12208017e+01 1.12208017e+01 1.73775222e+01 2.51579561e+01 + 2.51579561e+01 2.51579561e+01 2.70833276e+01 2.70833276e+01 + 4.41482418e+01 7.76672155e+01 7.76672155e+01 1.09525692e+02 + 2.29976870e+02 2.29976870e+02 2.63856102e+02 3.85245072e+02 + 3.85245072e+02 3.85245072e+02 6.31389874e+02 6.87889960e+02 + 6.87889960e+02 1.54577703e+03] +beta-Ag nocc = 2 HOMO = -1.53066782510877 LUMO = -0.130751046037503 + mo_energy = [-2.12780406e+01 -1.53066783e+00 -1.30751046e-01 2.85884924e-01 + 4.61271111e-01 4.61271111e-01 1.65523480e+00 1.95093583e+00 + 1.95093583e+00 4.05613848e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 5.32635753e+00 5.60750161e+00 1.17807559e+01 + 1.17807559e+01 1.17807559e+01 1.32213015e+01 1.32213015e+01 + 1.66272902e+01 1.93294719e+01 1.93294719e+01 1.93294719e+01 + 1.93294719e+01 3.03341923e+01 3.03341923e+01 3.03341923e+01 + 3.22295147e+01 3.22295147e+01 4.50522192e+01 7.97370905e+01 + 7.97370905e+01 1.11274200e+02 1.22294534e+02 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 1.96762006e+02 2.55462802e+02 + 4.50879163e+02 4.50879163e+02 4.50879163e+02 4.83676095e+02 + 4.83676095e+02 5.66966063e+02 1.22161266e+03 1.22161266e+03 + 1.26866839e+03 4.06596621e+03] +beta-B1g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B2g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-B3g nocc = 0 + mo_energy = [4.61271111e-01 1.95093583e+00 4.05613848e+00 4.05613848e+00 + 5.32635753e+00 1.17807559e+01 1.17807559e+01 1.32213015e+01 + 1.93294719e+01 1.93294719e+01 1.93294719e+01 3.03341923e+01 + 3.03341923e+01 3.22295147e+01 7.97370905e+01 1.22294534e+02 + 1.22294534e+02 1.96762006e+02 4.50879163e+02 4.50879163e+02 + 4.83676095e+02 1.22161266e+03] +beta-Au nocc = 0 + mo_energy = [ 1.44059501 4.54600001 8.5528744 8.5528744 11.33111384 + 25.22229819 25.22229819 27.17810983 77.71901272 229.99501954 + 385.25742084 385.25742084 687.89493539] +beta-B1u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82240794e-01 2.24656606e-02 7.15769419e-01 1.44059501e+00 + 1.44059501e+00 2.49073101e+00 4.54600001e+00 4.54600001e+00 + 6.82565083e+00 8.55287440e+00 8.55287440e+00 8.55287440e+00 + 1.13311138e+01 1.13311138e+01 1.74775002e+01 2.52222982e+01 + 2.52222982e+01 2.52222982e+01 2.71781098e+01 2.71781098e+01 + 4.42087177e+01 7.77190127e+01 7.77190127e+01 1.09555425e+02 + 2.29995020e+02 2.29995020e+02 2.63868840e+02 3.85257421e+02 + 3.85257421e+02 3.85257421e+02 6.31394821e+02 6.87894935e+02 + 6.87894935e+02 1.54577881e+03] +multiplicity = 3.7555576 2S+1 = 4.0027778 +E1 = -98.47083116837824 Ecoul = 24.093718098634962 +Extra cycle E= -74.3771130697433 delta_E= 2.84e-14 |g|= 9.6e-12 |ddm|= 8.62e-12 + CPU time for scf_cycle 221.62 sec, wall time 57.24 sec + CPU time for SCF 221.66 sec, wall time 57.31 sec +converged SCF energy = -74.3771130697433 = 3.7555576 2S+1 = 4.0027778 diff --git a/O+/NR/AE/PySCF-MRCC/aCV7Z/CC4/mrcc.out b/O+/NR/AE/PySCF-MRCC/aCV7Z/CC4/mrcc.out new file mode 100644 index 0000000..a43c5d5 --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV7Z/CC4/mrcc.out @@ -0,0 +1,687 @@ +Starting run at: Tue Jun 10 17:04:04 EDT 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-06-10 17:04:05 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV7Z-FELLER +iface=cfour +uncontract=off +calc=CC(4) +ccprog=mrcc +mem=1950GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+1 +mult=4 +refdet=serialno +1,2 +3-5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv7z-feller + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(4) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+1 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1950gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-06-10 17:04:06 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 53 + Number of diagrams in T^4 equations: 74 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 1.1562E+16 + Probable CPU time per iteration step (hours): 115619.43 + Required memory (Mbytes): 3445172.6 + Number of intermediates: 104 + Number of intermediates to be stored: 44 + Length of intermediate file (Mbytes): 92076.8 + + ************************ 2025-06-10 17:04:09 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 4 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 485 + Number of 2 -fold excitations: 327538 + Number of 3 -fold excitations: 115953940 + Number of 4 -fold excitations: 19792499697 + Total number of configurations: 19908781661 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 66161.9 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1344375.9629 1344602.1413 + Integer: 396567.1856 + Total: 1740943.1485 1741169.3269 + + + ************************ 2025-06-10 20:54:50 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 4.5266E+11 + Probable CPU time per iteration step (hours): 4.53 + Required memory (Mbytes): 3445172.6 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 52221.0 + + ************************ 2025-06-10 20:54:53 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 485 + Number of 2 -fold excitations: 327538 + Total number of configurations: 328024 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 39303.1 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 20720810 + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 81827444 + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 13405686 + Number of 3 -fold excitations: 115953940 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 28514.1124 212207.3065 + Integer: 35.9030 + Total: 28550.0154 212243.2095 + + + ************************ 2025-06-10 20:55:01 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 10 + Allocation of 212207.3 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 485 + Number of 2-fold excitations: 327538 + Total number of determinants: 328024 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 39303.1 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.377129661458 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 3.50872404 + CPU time [min]: 115.007 Wall time [min]: 112.672 + + Iteration 1 CC energy: -74.55018059 Energy decrease: 0.17305093 + ====================================================================== + Norm of residual vector: 0.18481029 + CPU time [min]: 138.302 Wall time [min]: 133.016 + + Iteration 2 CC energy: -74.56105205 Energy decrease: 0.01087146 + ====================================================================== + Norm of residual vector: 0.02881053 + CPU time [min]: 161.719 Wall time [min]: 153.325 + + Iteration 3 CC energy: -74.56302631 Energy decrease: 0.00197427 + ====================================================================== + Norm of residual vector: 0.00666223 + CPU time [min]: 185.203 Wall time [min]: 174.250 + + Iteration 4 CC energy: -74.56306334 Energy decrease: 0.00003703 + ====================================================================== + Norm of residual vector: 0.00149083 + CPU time [min]: 208.983 Wall time [min]: 194.920 + + Iteration 5 CC energy: -74.56305751 Energy decrease: 0.00000584 + ====================================================================== + Norm of residual vector: 0.00036444 + CPU time [min]: 232.178 Wall time [min]: 215.437 + + Iteration 6 CC energy: -74.56306104 Energy decrease: 0.00000353 + ====================================================================== + Norm of residual vector: 0.00006863 + CPU time [min]: 255.616 Wall time [min]: 235.945 + + Iteration 7 CC energy: -74.56306128 Energy decrease: 0.00000024 + ====================================================================== + Norm of residual vector: 0.00001192 + CPU time [min]: 278.975 Wall time [min]: 256.546 + + Iteration 8 CC energy: -74.56306146 Energy decrease: 0.00000017 + ====================================================================== + Norm of residual vector: 0.00000210 + CPU time [min]: 302.055 Wall time [min]: 277.034 + + Iteration 9 CC energy: -74.56306142 Energy decrease: 0.00000003 + ====================================================================== + Norm of residual vector: 0.00000047 + CPU time [min]: 325.220 Wall time [min]: 297.535 + + Iteration 10 CC energy: -74.56306142 Energy decrease: 0.00000001 + ====================================================================== + + Iteration has converged in 10 steps. + + Final results: + Total CCSD energy [au]: -74.563061415525 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 2 + Number of excitations: 20720810 + CPU time [min]: 342.854 Wall time [min]: 300.017 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 1 + Number of excitations: 81827444 + CPU time [min]: 377.596 Wall time [min]: 304.744 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 0 + Number of excitations: 13405686 + CPU time [min]: 387.404 Wall time [min]: 306.043 + ====================================================================== + Number of 3-fold excitations: 115953940 + + + CPU time [min]: 387.437 Wall time [min]: 306.046 + + Total CCSD[T] energy [au]: -74.565462881852 + Total CCSD(T) energy [au]: -74.565446681667 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.022410 3a 2b -> 30a 3b + -0.024499 3a 2b -> 55a 3b + 0.014035 3a 2b -> 87a 3b + -0.019458 3a 2b -> 32a 5b + -0.021292 3a 2b -> 57a 5b + 0.012718 3a 2b -> 89a 5b + -0.019458 3a 2b -> 33a 4b + -0.021292 3a 2b -> 58a 4b + 0.012718 3a 2b -> 90a 4b + 0.020212 4a 2b -> 29a 4b + 0.020188 4a 2b -> 54a 4b + 0.014033 4a 2b -> 55a 4b + -0.010759 4a 2b -> 87a 4b + -0.019458 4a 2b -> 31a 5b + -0.021292 4a 2b -> 56a 5b + 0.012718 4a 2b -> 88a 5b + -0.019458 4a 2b -> 33a 3b + -0.021292 4a 2b -> 58a 3b + 0.012718 4a 2b -> 90a 3b + -0.018603 5a 2b -> 29a 5b + 0.012598 5a 2b -> 30a 5b + -0.022247 5a 2b -> 54a 5b + 0.010467 5a 2b -> 55a 5b + 0.014315 5a 2b -> 86a 5b + -0.019458 5a 2b -> 31a 4b + -0.021292 5a 2b -> 56a 4b + 0.012718 5a 2b -> 88a 4b + -0.019458 5a 2b -> 32a 3b + -0.021292 5a 2b -> 57a 3b + 0.012718 5a 2b -> 89a 3b + + ************************ 2025-06-11 02:01:06 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 4.0591E+14 + Probable CPU time per iteration step (hours): 4059.09 + Required memory (Mbytes): 3445172.6 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 53189.4 + + ************************ 2025-06-11 02:01:06 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 485 + Number of 2 -fold excitations: 327538 + Number of 3 -fold excitations: 115953940 + Total number of configurations: 116281964 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 40033.1 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 2 + Number of excitations: 8245876004 + Spin case 2 Alpha: 3 Beta: 1 + Number of excitations: 10877123740 + Spin case 3 Alpha: 4 Beta: 0 + Number of excitations: 669499953 + Number of 4 -fold excitations: 19792499697 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 98464.6495 209352.5262 + Integer: 2669.6226 + Total: 101134.2720 212022.1487 + + + ************************ 2025-06-11 02:09:46 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 10 + Allocation of 209352.5 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 485 + Number of 2-fold excitations: 327538 + Number of 3-fold excitations: 115953940 + Total number of determinants: 116281964 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 40033.1 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.377129661458 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.24120283 + CPU time [min]: 274.809 Wall time [min]: 154.383 + + Iteration 1 CC energy: -74.56306142 Energy decrease: 1.6725E-09 + ====================================================================== + Norm of residual vector: 0.02755860 + CPU time [min]: 458.676 Wall time [min]: 209.589 + + Iteration 2 CC energy: -74.56516086 Energy decrease: 0.00209944 + ====================================================================== + Norm of residual vector: 0.00758853 + CPU time [min]: 638.042 Wall time [min]: 263.685 + + Iteration 3 CC energy: -74.56555266 Energy decrease: 0.00039180 + ====================================================================== + Norm of residual vector: 0.00132187 + CPU time [min]: 821.609 Wall time [min]: 318.405 + + Iteration 4 CC energy: -74.56560207 Energy decrease: 0.00004941 + ====================================================================== + Norm of residual vector: 0.00035982 + CPU time [min]: 1002.643 Wall time [min]: 373.231 + + Iteration 5 CC energy: -74.56561150 Energy decrease: 0.00000943 + ====================================================================== + Norm of residual vector: 0.00010919 + CPU time [min]: 1181.915 Wall time [min]: 428.278 + + Iteration 6 CC energy: -74.56561079 Energy decrease: 0.00000071 + ====================================================================== + Norm of residual vector: 0.00003251 + CPU time [min]: 1365.620 Wall time [min]: 484.236 + + Iteration 7 CC energy: -74.56561114 Energy decrease: 0.00000035 + ====================================================================== + + Fatal error in exec mrcc. + Program will stop. + + ************************ 2025-06-11 10:41:44 ************************* + Error at the termination of mrcc. + ********************************************************************** +Program finished with exit code 1 at: Wed Jun 11 10:41:44 EDT 2025 diff --git a/O+/NR/AE/PySCF-MRCC/aCV7Z/CC4/pyscf.out b/O+/NR/AE/PySCF-MRCC/aCV7Z/CC4/pyscf.out new file mode 100644 index 0000000..b5e937b --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV7Z/CC4/pyscf.out @@ -0,0 +1,25498 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Cation/+1/AE/aCV7Z/CC-4-5/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface +from pyscf.scf import atom_hf + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCV7Z-FELLER.gbs', 'O') + }, + charge = 1, + spin = 3, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 1024000, +) + +original_AtomSphAverageRHF = atom_hf.AtomSphAverageRHF + +class CustomAtomSphAverageRHF(original_AtomSphAverageRHF): + def __init__(self, mol): + super().__init__(mol) + self.max_cycle = 9999 + self.direct_scf = False + +atom_hf.AtomSphAverageRHF = CustomAtomSphAverageRHF + +mf = mol.UHF().set( + conv_tol=1e-8, + max_cycle=9999, + ddm_tol=1e-10, + direct_scf=False, + chkfile=name + '.chk', + init_guess='atom', + irrep_nelec={'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +) + +mf.kernel() + +atom_hf.AtomSphAverageRHF = original_AtomSphAverageRHF + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nl31201.narval.calcul.quebec', release='4.18.0-553.34.1.el8_10.x86_64', version='#1 SMP Wed Jan 8 14:44:18 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Fri Mar 28 03:26:11 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 1024000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 7 +[INPUT] charge = 1 +[INPUT] spin (= nelec alpha-beta = 2S) = 3 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [1 /1 ] 482.933 1 +[INPUT] 0 0 [1 /1 ] 262.463 1 +[INPUT] 0 0 [1 /1 ] 142.643 1 +[INPUT] 0 0 [1 /1 ] 77.523 1 +[INPUT] 0 0 [1 /1 ] 42.132 1 +[INPUT] 0 0 [1 /1 ] 22.898 1 +[INPUT] 0 0 [18 /2 ] 1678790 1.4e-06 -3e-07 + 251388 1.12e-05 -2.5e-06 + 57213.7 5.89e-05 -1.34e-05 + 16207.4 0.000249 -5.6e-05 + 5288.28 0.000907 -0.000206 + 1909.48 0.002957 -0.000672 + 744.923 0.008791 -0.002013 + 309.075 0.02398 -0.005535 + 134.864 0.059381 -0.014079 + 61.3313 0.12965 -0.032113 + 28.838 0.236064 -0.064676 + 13.945 0.322921 -0.107154 + 6.89908 0.267395 -0.132438 + 3.43158 0.093844 -0.045655 + 1.53984 0.007533 0.218384 + 0.709751 0.000632 0.453379 + 0.323047 0.000356 0.387353 + 0.144222 3.3e-05 0.095866 +[INPUT] 0 0 [1 /1 ] 6.89908 1 +[INPUT] 0 0 [1 /1 ] 3.43158 1 +[INPUT] 0 0 [1 /1 ] 1.53984 1 +[INPUT] 0 0 [1 /1 ] 0.709751 1 +[INPUT] 0 0 [1 /1 ] 0.323047 1 +[INPUT] 0 0 [1 /1 ] 0.144222 1 +[INPUT] 0 0 [1 /1 ] 0.05547 1 +[INPUT] 1 0 [1 /1 ] 521.189 1 +[INPUT] 1 0 [1 /1 ] 261.289 1 +[INPUT] 1 0 [1 /1 ] 130.992 1 +[INPUT] 1 0 [1 /1 ] 65.671 1 +[INPUT] 1 0 [1 /1 ] 32.923 1 +[INPUT] 1 0 [1 /1 ] 16.505 1 +[INPUT] 1 0 [1 /1 ] 3.50933 1 +[INPUT] 1 0 [1 /1 ] 1.69568 1 +[INPUT] 1 0 [1 /1 ] 0.822742 1 +[INPUT] 1 0 [12 /1 ] 1349.06 3.23e-05 + 319.457 0.000286 + 103.78 0.001616 + 39.6282 0.006785 + 16.6614 0.022499 + 7.46417 0.061674 + 3.50933 0.136845 + 1.69568 0.232486 + 0.822742 0.299821 + 0.395733 0.288244 + 0.187644 0.174555 + 0.085841 0.038727 +[INPUT] 1 0 [1 /1 ] 0.395733 1 +[INPUT] 1 0 [1 /1 ] 0.187644 1 +[INPUT] 1 0 [1 /1 ] 0.085841 1 +[INPUT] 1 0 [1 /1 ] 0.028614 1 +[INPUT] 2 0 [1 /1 ] 390.029 1 +[INPUT] 2 0 [1 /1 ] 191.817 1 +[INPUT] 2 0 [1 /1 ] 94.336 1 +[INPUT] 2 0 [1 /1 ] 46.395 1 +[INPUT] 2 0 [1 /1 ] 22.817 1 +[INPUT] 2 0 [1 /1 ] 10.0643 1 +[INPUT] 2 0 [1 /1 ] 4.84326 1 +[INPUT] 2 0 [1 /1 ] 2.33073 1 +[INPUT] 2 0 [1 /1 ] 1.12162 1 +[INPUT] 2 0 [1 /1 ] 0.53976 1 +[INPUT] 2 0 [1 /1 ] 0.25975 1 +[INPUT] 2 0 [1 /1 ] 0.1039 1 +[INPUT] 3 0 [1 /1 ] 239.218 1 +[INPUT] 3 0 [1 /1 ] 103.223 1 +[INPUT] 3 0 [1 /1 ] 44.541 1 +[INPUT] 3 0 [1 /1 ] 19.22 1 +[INPUT] 3 0 [1 /1 ] 6.91171 1 +[INPUT] 3 0 [1 /1 ] 3.41994 1 +[INPUT] 3 0 [1 /1 ] 1.6922 1 +[INPUT] 3 0 [1 /1 ] 0.83731 1 +[INPUT] 3 0 [1 /1 ] 0.414305 1 +[INPUT] 3 0 [1 /1 ] 0.172627 1 +[INPUT] 4 0 [1 /1 ] 161.389 1 +[INPUT] 4 0 [1 /1 ] 62.049 1 +[INPUT] 4 0 [1 /1 ] 23.856 1 +[INPUT] 4 0 [1 /1 ] 7.23799 1 +[INPUT] 4 0 [1 /1 ] 3.41576 1 +[INPUT] 4 0 [1 /1 ] 1.61197 1 +[INPUT] 4 0 [1 /1 ] 0.760721 1 +[INPUT] 4 0 [1 /1 ] 0.345782 1 +[INPUT] 5 0 [1 /1 ] 112.323 1 +[INPUT] 5 0 [1 /1 ] 37.616 1 +[INPUT] 5 0 [1 /1 ] 5.73311 1 +[INPUT] 5 0 [1 /1 ] 2.58248 1 +[INPUT] 5 0 [1 /1 ] 1.16328 1 +[INPUT] 5 0 [1 /1 ] 0.58164 1 +[INPUT] 6 0 [1 /1 ] 73.62 1 +[INPUT] 6 0 [1 /1 ] 4.813 1 +[INPUT] 6 0 [1 /1 ] 2.078 1 +[INPUT] 6 0 [1 /1 ] 1.039 1 +[INPUT] 7 0 [1 /1 ] 3.123 1 +[INPUT] 7 0 [1 /1 ] 1.232 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 79 +num. orbitals of irrep B1g = 40 +num. orbitals of irrep B2g = 40 +num. orbitals of irrep B3g = 40 +num. orbitals of irrep Au = 28 +num. orbitals of irrep B1u = 60 +num. orbitals of irrep B2u = 60 +num. orbitals of irrep B3u = 60 +number of shells = 70 +number of NR pGTOs = 456 +number of NR cGTOs = 407 +basis = {'O': [[0, [482.933, 1.0]], [0, [262.463, 1.0]], [0, [142.643, 1.0]], [0, [77.523, 1.0]], [0, [42.132, 1.0]], [0, [22.898, 1.0]], [0, [1678790.0, 1.4e-06, -3e-07], [251388.0, 1.12e-05, -2.5e-06], [57213.7, 5.89e-05, -1.34e-05], [16207.4, 0.000249, -5.6e-05], [5288.28, 0.000907, -0.000206], [1909.48, 0.002957, -0.000672], [744.923, 0.008791, -0.002013], [309.075, 0.02398, -0.005535], [134.864, 0.059381, -0.014079], [61.3313, 0.12965, -0.032113], [28.838, 0.236064, -0.064676], [13.945, 0.322921, -0.107154], [6.89908, 0.267395, -0.132438], [3.43158, 0.093844, -0.045655], [1.53984, 0.007533, 0.218384], [0.709751, 0.000632, 0.453379], [0.323047, 0.000356, 0.387353], [0.144222, 3.3e-05, 0.095866]], [0, [6.89908, 1.0]], [0, [3.43158, 1.0]], [0, [1.53984, 1.0]], [0, [0.709751, 1.0]], [0, [0.323047, 1.0]], [0, [0.144222, 1.0]], [0, [0.05547, 1.0]], [1, [521.189, 1.0]], [1, [261.289, 1.0]], [1, [130.992, 1.0]], [1, [65.671, 1.0]], [1, [32.923, 1.0]], [1, [16.505, 1.0]], [1, [3.50933, 1.0]], [1, [1.69568, 1.0]], [1, [0.822742, 1.0]], [1, [1349.06, 3.23e-05], [319.457, 0.000286], [103.78, 0.001616], [39.6282, 0.006785], [16.6614, 0.022499], [7.46417, 0.061674], [3.50933, 0.136845], [1.69568, 0.232486], [0.822742, 0.299821], [0.395733, 0.288244], [0.187644, 0.174555], [0.085841, 0.038727]], [1, [0.395733, 1.0]], [1, [0.187644, 1.0]], [1, [0.085841, 1.0]], [1, [0.028614, 1.0]], [2, [390.029, 1.0]], [2, [191.817, 1.0]], [2, [94.336, 1.0]], [2, [46.395, 1.0]], [2, [22.817, 1.0]], [2, [10.0643, 1.0]], [2, [4.84326, 1.0]], [2, [2.33073, 1.0]], [2, [1.12162, 1.0]], [2, [0.53976, 1.0]], [2, [0.25975, 1.0]], [2, [0.1039, 1.0]], [3, [239.218, 1.0]], [3, [103.223, 1.0]], [3, [44.541, 1.0]], [3, [19.22, 1.0]], [3, [6.91171, 1.0]], [3, [3.41994, 1.0]], [3, [1.6922, 1.0]], [3, [0.83731, 1.0]], [3, [0.414305, 1.0]], [3, [0.172627, 1.0]], [4, [161.389, 1.0]], [4, [62.049, 1.0]], [4, [23.856, 1.0]], [4, [7.23799, 1.0]], [4, [3.41576, 1.0]], [4, [1.61197, 1.0]], [4, [0.760721, 1.0]], [4, [0.345782, 1.0]], [5, [112.323, 1.0]], [5, [37.616, 1.0]], [5, [5.73311, 1.0]], [5, [2.58248, 1.0]], [5, [1.16328, 1.0]], [5, [0.58164, 1.0]], [6, [73.62, 1.0]], [6, [4.813, 1.0]], [6, [2.078, 1.0]], [6, [1.039, 1.0]], [7, [3.123, 1.0]], [7, [1.232, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [482.933] +bas 1, expnt(s) = [262.463] +bas 2, expnt(s) = [142.643] +bas 3, expnt(s) = [77.523] +bas 4, expnt(s) = [42.132] +bas 5, expnt(s) = [22.898] +bas 6, expnt(s) = [1.67879e+06 2.51388e+05 5.72137e+04 1.62074e+04 5.28828e+03 1.90948e+03 + 7.44923e+02 3.09075e+02 1.34864e+02 6.13313e+01 2.88380e+01 1.39450e+01 + 6.89908e+00 3.43158e+00 1.53984e+00 7.09751e-01 3.23047e-01 1.44222e-01] +bas 7, expnt(s) = [6.89908] +bas 8, expnt(s) = [3.43158] +bas 9, expnt(s) = [1.53984] +bas 10, expnt(s) = [0.709751] +bas 11, expnt(s) = [0.323047] +bas 12, expnt(s) = [0.144222] +bas 13, expnt(s) = [0.05547] +bas 14, expnt(s) = [521.189] +bas 15, expnt(s) = [261.289] +bas 16, expnt(s) = [130.992] +bas 17, expnt(s) = [65.671] +bas 18, expnt(s) = [32.923] +bas 19, expnt(s) = [16.505] +bas 20, expnt(s) = [3.50933] +bas 21, expnt(s) = [1.69568] +bas 22, expnt(s) = [0.822742] +bas 23, expnt(s) = [1.34906e+03 3.19457e+02 1.03780e+02 3.96282e+01 1.66614e+01 7.46417e+00 + 3.50933e+00 1.69568e+00 8.22742e-01 3.95733e-01 1.87644e-01 8.58410e-02] +bas 24, expnt(s) = [0.395733] +bas 25, expnt(s) = [0.187644] +bas 26, expnt(s) = [0.085841] +bas 27, expnt(s) = [0.028614] +bas 28, expnt(s) = [390.029] +bas 29, expnt(s) = [191.817] +bas 30, expnt(s) = [94.336] +bas 31, expnt(s) = [46.395] +bas 32, expnt(s) = [22.817] +bas 33, expnt(s) = [10.0643] +bas 34, expnt(s) = [4.84326] +bas 35, expnt(s) = [2.33073] +bas 36, expnt(s) = [1.12162] +bas 37, expnt(s) = [0.53976] +bas 38, expnt(s) = [0.25975] +bas 39, expnt(s) = [0.1039] +bas 40, expnt(s) = [239.218] +bas 41, expnt(s) = [103.223] +bas 42, expnt(s) = [44.541] +bas 43, expnt(s) = [19.22] +bas 44, expnt(s) = [6.91171] +bas 45, expnt(s) = [3.41994] +bas 46, expnt(s) = [1.6922] +bas 47, expnt(s) = [0.83731] +bas 48, expnt(s) = [0.414305] +bas 49, expnt(s) = [0.172627] +bas 50, expnt(s) = [161.389] +bas 51, expnt(s) = [62.049] +bas 52, expnt(s) = [23.856] +bas 53, expnt(s) = [7.23799] +bas 54, expnt(s) = [3.41576] +bas 55, expnt(s) = [1.61197] +bas 56, expnt(s) = [0.760721] +bas 57, expnt(s) = [0.345782] +bas 58, expnt(s) = [112.323] +bas 59, expnt(s) = [37.616] +bas 60, expnt(s) = [5.73311] +bas 61, expnt(s) = [2.58248] +bas 62, expnt(s) = [1.16328] +bas 63, expnt(s) = [0.58164] +bas 64, expnt(s) = [73.62] +bas 65, expnt(s) = [4.813] +bas 66, expnt(s) = [2.078] +bas 67, expnt(s) = [1.039] +bas 68, expnt(s) = [3.123] +bas 69, expnt(s) = [1.232] +CPU time: 1.59 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 1 1 0 24 25 0] + [ 0 0 1 1 0 26 27 0] + [ 0 0 1 1 0 28 29 0] + [ 0 0 1 1 0 30 31 0] + [ 0 0 1 1 0 32 33 0] + [ 0 0 1 1 0 34 35 0] + [ 0 0 18 2 0 36 54 0] + [ 0 0 1 1 0 90 91 0] + [ 0 0 1 1 0 92 93 0] + [ 0 0 1 1 0 94 95 0] + [ 0 0 1 1 0 96 97 0] + [ 0 0 1 1 0 98 99 0] + [ 0 0 1 1 0 100 101 0] + [ 0 0 1 1 0 102 103 0] + [ 0 1 1 1 0 104 105 0] + [ 0 1 1 1 0 106 107 0] + [ 0 1 1 1 0 108 109 0] + [ 0 1 1 1 0 110 111 0] + [ 0 1 1 1 0 112 113 0] + [ 0 1 1 1 0 114 115 0] + [ 0 1 1 1 0 116 117 0] + [ 0 1 1 1 0 118 119 0] + [ 0 1 1 1 0 120 121 0] + [ 0 1 12 1 0 122 134 0] + [ 0 1 1 1 0 146 147 0] + [ 0 1 1 1 0 148 149 0] + [ 0 1 1 1 0 150 151 0] + [ 0 1 1 1 0 152 153 0] + [ 0 2 1 1 0 154 155 0] + [ 0 2 1 1 0 156 157 0] + [ 0 2 1 1 0 158 159 0] + [ 0 2 1 1 0 160 161 0] + [ 0 2 1 1 0 162 163 0] + [ 0 2 1 1 0 164 165 0] + [ 0 2 1 1 0 166 167 0] + [ 0 2 1 1 0 168 169 0] + [ 0 2 1 1 0 170 171 0] + [ 0 2 1 1 0 172 173 0] + [ 0 2 1 1 0 174 175 0] + [ 0 2 1 1 0 176 177 0] + [ 0 3 1 1 0 178 179 0] + [ 0 3 1 1 0 180 181 0] + [ 0 3 1 1 0 182 183 0] + [ 0 3 1 1 0 184 185 0] + [ 0 3 1 1 0 186 187 0] + [ 0 3 1 1 0 188 189 0] + [ 0 3 1 1 0 190 191 0] + [ 0 3 1 1 0 192 193 0] + [ 0 3 1 1 0 194 195 0] + [ 0 3 1 1 0 196 197 0] + [ 0 4 1 1 0 198 199 0] + [ 0 4 1 1 0 200 201 0] + [ 0 4 1 1 0 202 203 0] + [ 0 4 1 1 0 204 205 0] + [ 0 4 1 1 0 206 207 0] + [ 0 4 1 1 0 208 209 0] + [ 0 4 1 1 0 210 211 0] + [ 0 4 1 1 0 212 213 0] + [ 0 5 1 1 0 214 215 0] + [ 0 5 1 1 0 216 217 0] + [ 0 5 1 1 0 218 219 0] + [ 0 5 1 1 0 220 221 0] + [ 0 5 1 1 0 222 223 0] + [ 0 5 1 1 0 224 225 0] + [ 0 6 1 1 0 226 227 0] + [ 0 6 1 1 0 228 229 0] + [ 0 6 1 1 0 230 231 0] + [ 0 6 1 1 0 232 233 0] + [ 0 7 1 1 0 234 235 0] + [ 0 7 1 1 0 236 237 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 4.82933000e+02 2.60273640e+02 2.62463000e+02 1.64746460e+02 + 1.42643000e+02 1.04280444e+02 7.75230000e+01 6.60066896e+01 + 4.21320000e+01 4.17805431e+01 2.28980000e+01 2.64461945e+01 + 1.67879000e+06 2.51388000e+05 5.72137000e+04 1.62074000e+04 + 5.28828000e+03 1.90948000e+03 7.44923000e+02 3.09075000e+02 + 1.34864000e+02 6.13313000e+01 2.88380000e+01 1.39450000e+01 + 6.89908000e+00 3.43158000e+00 1.53984000e+00 7.09751000e-01 + 3.23047000e-01 1.44222000e-01 1.64964392e-01 3.17681061e-01 + 5.50497328e-01 9.03647924e-01 1.42104560e+00 2.15800554e+00 + 3.16691723e+00 4.46593072e+00 5.93723760e+00 7.17875354e+00 + 7.42195830e+00 5.88742073e+00 2.87581909e+00 5.97780855e-01 + 2.63081046e-02 1.23470010e-03 3.85402189e-04 1.95120307e-05 + -3.53495460e-02 -7.09110181e-02 -1.25240597e-01 -2.03230247e-01 + -3.22751565e-01 -4.90423095e-01 -7.25174656e-01 -1.03081526e+00 + -1.40769686e+00 -1.77810667e+00 -2.03344444e+00 -1.95360870e+00 + -1.42436504e+00 -2.90819985e-01 7.62680810e-01 8.85739913e-01 + 4.19345042e-01 5.66830939e-02 6.89908000e+00 1.07549504e+01 + 3.43158000e+00 6.36994409e+00 1.53984000e+00 3.49238185e+00 + 7.09751000e-01 1.95363998e+00 3.23047000e-01 1.08259074e+00 + 1.44222000e-01 5.91273833e-01 5.54700000e-02 2.88774372e-01 + 5.21189000e+02 7.26487998e+03 2.61289000e+02 3.06468471e+03 + 1.30992000e+02 1.29282684e+03 6.56710000e+01 5.45382790e+02 + 3.29230000e+01 2.30069286e+02 1.65050000e+01 9.70518467e+01 + 3.50933000e+00 1.40124686e+01 1.69568000e+00 5.64500414e+00 + 8.22742000e-01 2.28593553e+00 1.34906000e+03 3.19457000e+02 + 1.03780000e+02 3.96282000e+01 1.66614000e+01 7.46417000e+00 + 3.50933000e+00 1.69568000e+00 8.22742000e-01 3.95733000e-01 + 1.87644000e-01 8.58410000e-02 7.70417679e-01 1.12685018e+00 + 1.56159380e+00 1.96806719e+00 2.20946545e+00 2.21979902e+00 + 1.91753735e+00 1.31238517e+00 6.85371860e-01 2.63935462e-01 + 6.28905339e-02 5.24948805e-03 3.95733000e-01 9.15666292e-01 + 1.87644000e-01 3.60290446e-01 8.58410000e-02 1.35551040e-01 + 2.86140000e-02 3.43326723e-02 3.90029000e+02 8.93200506e+04 + 1.91817000e+02 2.57977483e+04 9.43360000e+01 7.45100640e+03 + 4.63950000e+01 2.15205789e+03 2.28170000e+01 6.21558250e+02 + 1.00643000e+01 1.48388635e+02 4.84326000e+00 4.12591720e+01 + 2.33073000e+00 1.14720314e+01 1.12162000e+00 3.18977052e+00 + 5.39760000e-01 8.86912153e-01 2.59750000e-01 2.46604848e-01 + 1.03900000e-01 4.96142687e-02 2.39218000e+02 4.43911643e+05 + 1.03223000e+02 6.69896077e+04 4.45410000e+01 1.01092812e+04 + 1.92200000e+01 1.52565197e+03 6.91171000e+00 1.52783957e+02 + 3.41994000e+00 3.13727044e+01 1.69220000e+00 6.44208819e+00 + 8.37310000e-01 1.32283138e+00 4.14305000e-01 2.71631889e-01 + 1.72627000e-01 3.78882886e-02 1.61389000e+02 1.55085935e+06 + 6.20490000e+01 1.11928263e+05 2.38560000e+01 8.07816230e+03 + 7.23799000e+00 3.03996473e+02 3.41576000e+00 3.85486622e+01 + 1.61197000e+00 4.88821983e+00 7.60721000e-01 6.19853371e-01 + 3.45782000e-01 7.08966400e-02 1.12323000e+02 3.65827216e+06 + 3.76160000e+01 1.04523452e+05 5.73311000e+00 2.31217738e+02 + 2.58248000e+00 1.73130227e+01 1.16328000e+00 1.29636293e+00 + 5.81640000e-01 1.36263368e-01 7.36200000e+01 4.41108447e+06 + 4.81300000e+00 1.59356784e+02 2.07800000e+00 6.83096189e+00 + 1.03900000e+00 5.07714280e-01 3.12300000e+00 2.87227736e+01 + 1.23200000e+00 5.51303754e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-08 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = out.chk +max_memory 1024000 MB (current use 92 MB) +number electrons alpha = 5 beta = 2 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 184336590.05502322 +Set gradient conv threshold to 0.0001 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = CustomAtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = /tmp/tmpnb3u26fl +max_memory 1024000 MB (current use 97 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999991747252427 +E1 = -103.09127865482728 E_coul = 28.805807167213544 +init E= -74.2854714876137 +l = 0 e_0 = -20.7014964 +l = 0 e_1 = -1.26312211 +l = 0 e_2 = 0.0946427572 +l = 0 e_3 = 0.513683152 +l = 0 e_4 = 1.73267242 +l = 0 e_5 = 4.90621883 +l = 0 e_6 = 12.7927117 +l = 0 e_7 = 30.9493274 +l = 0 e_8 = 68.8719418 +l = 0 e_9 = 142.988525 +l = 0 e_10 = 285.474115 +l = 0 e_11 = 560.790478 +l = 0 e_12 = 1107.45489 +l = 0 e_13 = 2258.39684 +l = 0 e_14 = 6791.83336 +l = 1 e_0 = -0.391076241 +l = 1 e_1 = 0.0665004031 +l = 1 e_2 = 0.285940008 +l = 1 e_3 = 0.847716386 +l = 1 e_4 = 2.11550699 +l = 1 e_5 = 4.8759228 +l = 1 e_6 = 10.8992514 +l = 1 e_7 = 24.31748 +l = 1 e_8 = 54.6791717 +l = 1 e_9 = 121.07893 +l = 1 e_10 = 261.065879 +l = 1 e_11 = 552.546778 +l = 1 e_12 = 1175.3508 +l = 1 e_13 = 2582.00545 +l = 2 e_0 = 0.309407224 +l = 2 e_1 = 0.925265472 +l = 2 e_2 = 2.14290219 +l = 2 e_3 = 4.61339777 +l = 2 e_4 = 9.75188308 +l = 2 e_5 = 20.6725874 +l = 2 e_6 = 44.3362161 +l = 2 e_7 = 97.2642725 +l = 2 e_8 = 212.301852 +l = 2 e_9 = 455.966155 +l = 2 e_10 = 978.958996 +l = 2 e_11 = 2174.56055 +l = 3 e_0 = 0.689085413 +l = 3 e_1 = 1.92989127 +l = 3 e_2 = 4.32720693 +l = 3 e_3 = 9.00234083 +l = 3 e_4 = 18.4753621 +l = 3 e_5 = 38.6892592 +l = 3 e_6 = 91.9412588 +l = 3 e_7 = 224.943404 +l = 3 e_8 = 546.478127 +l = 3 e_9 = 1362.02368 +l = 4 e_0 = 1.70761512 +l = 4 e_1 = 4.42203216 +l = 4 e_2 = 9.83224553 +l = 4 e_3 = 21.1061213 +l = 4 e_4 = 46.2718637 +l = 4 e_5 = 129.050015 +l = 4 e_6 = 357.313332 +l = 4 e_7 = 988.256896 +l = 5 e_0 = 3.40540609 +l = 5 e_1 = 8.19474206 +l = 5 e_2 = 18.2633311 +l = 5 e_3 = 41.5390415 +l = 5 e_4 = 225.869826 +l = 5 e_5 = 746.797841 +l = 6 e_0 = 7.13826831 +l = 6 e_1 = 16.7494677 +l = 6 e_2 = 38.989557 +l = 6 e_3 = 529.583898 +l = 7 e_0 = 10.0954878 +l = 7 e_1 = 27.3032285 + CPU time for initialize scf 304.08 sec, wall time 79.90 sec +l = 0 e_0 = -20.7014964 +l = 0 e_1 = -1.26312211 +l = 0 e_2 = 0.0946427572 +l = 0 e_3 = 0.513683152 +l = 0 e_4 = 1.73267242 +l = 0 e_5 = 4.90621883 +l = 0 e_6 = 12.7927117 +l = 0 e_7 = 30.9493274 +l = 0 e_8 = 68.8719418 +l = 0 e_9 = 142.988525 +l = 0 e_10 = 285.474115 +l = 0 e_11 = 560.790478 +l = 0 e_12 = 1107.45489 +l = 0 e_13 = 2258.39684 +l = 0 e_14 = 6791.83336 +l = 1 e_0 = -0.391076241 +l = 1 e_1 = 0.0665004031 +l = 1 e_2 = 0.285940008 +l = 1 e_3 = 0.847716386 +l = 1 e_4 = 2.11550699 +l = 1 e_5 = 4.8759228 +l = 1 e_6 = 10.8992514 +l = 1 e_7 = 24.31748 +l = 1 e_8 = 54.6791717 +l = 1 e_9 = 121.07893 +l = 1 e_10 = 261.065879 +l = 1 e_11 = 552.546778 +l = 1 e_12 = 1175.3508 +l = 1 e_13 = 2582.00545 +l = 2 e_0 = 0.309407224 +l = 2 e_1 = 0.925265472 +l = 2 e_2 = 2.14290219 +l = 2 e_3 = 4.61339777 +l = 2 e_4 = 9.75188308 +l = 2 e_5 = 20.6725874 +l = 2 e_6 = 44.3362161 +l = 2 e_7 = 97.2642725 +l = 2 e_8 = 212.301852 +l = 2 e_9 = 455.966155 +l = 2 e_10 = 978.958996 +l = 2 e_11 = 2174.56055 +l = 3 e_0 = 0.689085413 +l = 3 e_1 = 1.92989127 +l = 3 e_2 = 4.32720693 +l = 3 e_3 = 9.00234083 +l = 3 e_4 = 18.4753621 +l = 3 e_5 = 38.6892592 +l = 3 e_6 = 91.9412588 +l = 3 e_7 = 224.943404 +l = 3 e_8 = 546.478127 +l = 3 e_9 = 1362.02368 +l = 4 e_0 = 1.70761512 +l = 4 e_1 = 4.42203216 +l = 4 e_2 = 9.83224553 +l = 4 e_3 = 21.1061213 +l = 4 e_4 = 46.2718637 +l = 4 e_5 = 129.050015 +l = 4 e_6 = 357.313332 +l = 4 e_7 = 988.256896 +l = 5 e_0 = 3.40540609 +l = 5 e_1 = 8.19474206 +l = 5 e_2 = 18.2633311 +l = 5 e_3 = 41.5390415 +l = 5 e_4 = 225.869826 +l = 5 e_5 = 746.797841 +l = 6 e_0 = 7.13826831 +l = 6 e_1 = 16.7494677 +l = 6 e_2 = 38.989557 +l = 6 e_3 = 529.583898 +l = 7 e_0 = 10.0954878 +l = 7 e_1 = 27.3032285 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.38806697277231 E_coul = 28.092176681964926 +cycle= 1 E= -74.2958902908074 delta_E= -0.0104 |g|= 0 |ddm|= 3.37 + CPU time for cycle= 1 14.52 sec, wall time 3.67 sec +diis-norm(errvec)=0.135656 +diis-c [-0.01840242 1. ] +l = 0 e_0 = -20.8761732 +l = 0 e_1 = -1.33249235 +l = 0 e_2 = 0.091595706 +l = 0 e_3 = 0.501548551 +l = 0 e_4 = 1.70391068 +l = 0 e_5 = 4.84955711 +l = 0 e_6 = 12.7001548 +l = 0 e_7 = 30.8234223 +l = 0 e_8 = 68.721459 +l = 0 e_9 = 142.821312 +l = 0 e_10 = 285.295202 +l = 0 e_11 = 560.602694 +l = 0 e_12 = 1107.25928 +l = 0 e_13 = 2258.19236 +l = 0 e_14 = 6791.61751 +l = 1 e_0 = -0.447176726 +l = 1 e_1 = 0.0659287694 +l = 1 e_2 = 0.281272311 +l = 1 e_3 = 0.83276581 +l = 1 e_4 = 2.0831998 +l = 1 e_5 = 4.81907231 +l = 1 e_6 = 10.811356 +l = 1 e_7 = 24.1963556 +l = 1 e_8 = 54.5301312 +l = 1 e_9 = 120.911122 +l = 1 e_10 = 260.885883 +l = 1 e_11 = 552.357759 +l = 1 e_12 = 1175.15361 +l = 1 e_13 = 2581.79886 +l = 2 e_0 = 0.307581718 +l = 2 e_1 = 0.913738196 +l = 2 e_2 = 2.11612702 +l = 2 e_3 = 4.56579965 +l = 2 e_4 = 9.67609129 +l = 2 e_5 = 20.5645369 +l = 2 e_6 = 44.1981745 +l = 2 e_7 = 97.1034041 +l = 2 e_8 = 212.126572 +l = 2 e_9 = 455.781085 +l = 2 e_10 = 978.765551 +l = 2 e_11 = 2174.35754 +l = 3 e_0 = 0.687419775 +l = 3 e_1 = 1.91923589 +l = 3 e_2 = 4.29795059 +l = 3 e_3 = 8.94537744 +l = 3 e_4 = 18.384413 +l = 3 e_5 = 38.5626827 +l = 3 e_6 = 91.7829769 +l = 3 e_7 = 224.767904 +l = 3 e_8 = 546.291873 +l = 3 e_9 = 1361.82708 +l = 4 e_0 = 1.70357657 +l = 4 e_1 = 4.40288893 +l = 4 e_2 = 9.78433423 +l = 4 e_3 = 21.019632 +l = 4 e_4 = 46.1446998 +l = 4 e_5 = 128.885967 +l = 4 e_6 = 357.133407 +l = 4 e_7 = 988.065937 +l = 5 e_0 = 3.39788741 +l = 5 e_1 = 8.16649029 +l = 5 e_2 = 18.1977523 +l = 5 e_3 = 41.4260947 +l = 5 e_4 = 225.69663 +l = 5 e_5 = 746.611768 +l = 6 e_0 = 7.12150638 +l = 6 e_1 = 16.7011656 +l = 6 e_2 = 38.8925256 +l = 6 e_3 = 529.4031 +l = 7 e_0 = 10.0752754 +l = 7 e_1 = 27.237875 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.75731535333384 E_coul = 28.460173954347788 +cycle= 2 E= -74.297141398986 delta_E= -0.00125 |g|= 0 |ddm|= 0.0836 + CPU time for cycle= 2 14.20 sec, wall time 3.61 sec +diis-norm(errvec)=0.058921 +diis-c [-3.12743101e-04 2.94723370e-01 7.05276630e-01] +l = 0 e_0 = -20.8114105 +l = 0 e_1 = -1.31011337 +l = 0 e_2 = 0.0926148508 +l = 0 e_3 = 0.505265953 +l = 0 e_4 = 1.71338331 +l = 0 e_5 = 4.86941004 +l = 0 e_6 = 12.7337182 +l = 0 e_7 = 30.8697984 +l = 0 e_8 = 68.7772046 +l = 0 e_9 = 142.883359 +l = 0 e_10 = 285.361618 +l = 0 e_11 = 560.672329 +l = 0 e_12 = 1107.33146 +l = 0 e_13 = 2258.26671 +l = 0 e_14 = 6791.69369 +l = 1 e_0 = -0.425744994 +l = 1 e_1 = 0.0661634584 +l = 1 e_2 = 0.283142935 +l = 1 e_3 = 0.838526141 +l = 1 e_4 = 2.09531483 +l = 1 e_5 = 4.84009447 +l = 1 e_6 = 10.8436936 +l = 1 e_7 = 24.240978 +l = 1 e_8 = 54.585176 +l = 1 e_9 = 120.97326 +l = 1 e_10 = 260.952689 +l = 1 e_11 = 552.427898 +l = 1 e_12 = 1175.22633 +l = 1 e_13 = 2581.87371 +l = 2 e_0 = 0.308294772 +l = 2 e_1 = 0.917838235 +l = 2 e_2 = 2.12593732 +l = 2 e_3 = 4.58324032 +l = 2 e_4 = 9.703948 +l = 2 e_5 = 20.6044754 +l = 2 e_6 = 44.249298 +l = 2 e_7 = 97.1630354 +l = 2 e_8 = 212.191716 +l = 2 e_9 = 455.850019 +l = 2 e_10 = 978.837398 +l = 2 e_11 = 2174.43182 +l = 3 e_0 = 0.688078479 +l = 3 e_1 = 1.92304584 +l = 3 e_2 = 4.30849256 +l = 3 e_3 = 8.9661336 +l = 3 e_4 = 18.4179034 +l = 3 e_5 = 38.6095242 +l = 3 e_6 = 91.8415971 +l = 3 e_7 = 224.833158 +l = 3 e_8 = 546.361429 +l = 3 e_9 = 1361.90001 +l = 4 e_0 = 1.70508177 +l = 4 e_1 = 4.40968889 +l = 4 e_2 = 9.8016315 +l = 4 e_3 = 21.0514363 +l = 4 e_4 = 46.1917788 +l = 4 e_5 = 128.94669 +l = 4 e_6 = 357.200432 +l = 4 e_7 = 988.137287 +l = 5 e_0 = 3.40060223 +l = 5 e_1 = 8.17651446 +l = 5 e_2 = 18.2216169 +l = 5 e_3 = 41.4678871 +l = 5 e_4 = 225.760785 +l = 5 e_5 = 746.681347 +l = 6 e_0 = 7.12741614 +l = 6 e_1 = 16.7185038 +l = 6 e_2 = 38.9283092 +l = 6 e_3 = 529.470386 +l = 7 e_0 = 10.0823906 +l = 7 e_1 = 27.2615861 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62525535108098 E_coul = 28.327730316823335 +cycle= 3 E= -74.2975250342576 delta_E= -0.000384 |g|= 0 |ddm|= 0.0263 + CPU time for cycle= 3 14.37 sec, wall time 3.65 sec +diis-norm(errvec)=0.00672393 +diis-c [-2.20610467e-06 -9.48877306e-02 -1.01796495e-01 1.19668423e+00] +l = 0 e_0 = -20.8148282 +l = 0 e_1 = -1.31226639 +l = 0 e_2 = 0.0925155105 +l = 0 e_3 = 0.504850873 +l = 0 e_4 = 1.71257629 +l = 0 e_5 = 4.86807862 +l = 0 e_6 = 12.7317646 +l = 0 e_7 = 30.867255 +l = 0 e_8 = 68.774217 +l = 0 e_9 = 142.880113 +l = 0 e_10 = 285.358302 +l = 0 e_11 = 560.669104 +l = 0 e_12 = 1107.32843 +l = 0 e_13 = 2258.26392 +l = 0 e_14 = 6791.69114 +l = 1 e_0 = -0.426672103 +l = 1 e_1 = 0.066157653 +l = 1 e_2 = 0.283070984 +l = 1 e_3 = 0.838262051 +l = 1 e_4 = 2.09472192 +l = 1 e_5 = 4.83899582 +l = 1 e_6 = 10.84195 +l = 1 e_7 = 24.2385547 +l = 1 e_8 = 54.5821898 +l = 1 e_9 = 120.969966 +l = 1 e_10 = 260.949341 +l = 1 e_11 = 552.42468 +l = 1 e_12 = 1175.22334 +l = 1 e_13 = 2581.87098 +l = 2 e_0 = 0.308256865 +l = 2 e_1 = 0.917577249 +l = 2 e_2 = 2.1254033 +l = 2 e_3 = 4.58228694 +l = 2 e_4 = 9.70244587 +l = 2 e_5 = 20.6023282 +l = 2 e_6 = 44.2465039 +l = 2 e_7 = 97.159768 +l = 2 e_8 = 212.188286 +l = 2 e_9 = 455.846678 +l = 2 e_10 = 978.834289 +l = 2 e_11 = 2174.429 +l = 3 e_0 = 0.688044701 +l = 3 e_1 = 1.92280376 +l = 3 e_2 = 4.30788106 +l = 3 e_3 = 8.96499633 +l = 3 e_4 = 18.416115 +l = 3 e_5 = 38.6069728 +l = 3 e_6 = 91.8383152 +l = 3 e_7 = 224.82964 +l = 3 e_8 = 546.35807 +l = 3 e_9 = 1361.897 +l = 4 e_0 = 1.70498944 +l = 4 e_1 = 4.40926014 +l = 4 e_2 = 9.80065902 +l = 4 e_3 = 21.049755 +l = 4 e_4 = 46.1892285 +l = 4 e_5 = 128.943251 +l = 4 e_6 = 357.19687 +l = 4 e_7 = 988.134059 +l = 5 e_0 = 3.40042338 +l = 5 e_1 = 8.17589649 +l = 5 e_2 = 18.220328 +l = 5 e_3 = 41.4656758 +l = 5 e_4 = 225.757147 +l = 5 e_5 = 746.677895 +l = 6 e_0 = 7.12702228 +l = 6 e_1 = 16.7175144 +l = 6 e_2 = 38.9264398 +l = 6 e_3 = 529.466738 +l = 7 e_0 = 10.0819221 +l = 7 e_1 = 27.2602971 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63313011382007 E_coul = 28.335600666647505 +cycle= 4 E= -74.2975294471726 delta_E= -4.41e-06 |g|= 0 |ddm|= 0.00498 + CPU time for cycle= 4 14.64 sec, wall time 3.72 sec +diis-norm(errvec)=0.000279464 +diis-c [-4.29197688e-09 1.27298058e-03 1.68581460e-03 -5.58702619e-02 + 1.05291147e+00] +l = 0 e_0 = -20.8149714 +l = 0 e_1 = -1.31236925 +l = 0 e_2 = 0.0925022394 +l = 0 e_3 = 0.504819458 +l = 0 e_4 = 1.71252082 +l = 0 e_5 = 4.86799543 +l = 0 e_6 = 12.7316573 +l = 0 e_7 = 30.8671301 +l = 0 e_8 = 68.7740816 +l = 0 e_9 = 142.879975 +l = 0 e_10 = 285.358169 +l = 0 e_11 = 560.668983 +l = 0 e_12 = 1107.32833 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426727078 +l = 1 e_1 = 0.0661560697 +l = 1 e_2 = 0.283060417 +l = 1 e_3 = 0.83823537 +l = 1 e_4 = 2.0946745 +l = 1 e_5 = 4.83892299 +l = 1 e_6 = 10.8418518 +l = 1 e_7 = 24.2384345 +l = 1 e_8 = 54.5820542 +l = 1 e_9 = 120.969826 +l = 1 e_10 = 260.949207 +l = 1 e_11 = 552.42456 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.308248053 +l = 2 e_1 = 0.917551966 +l = 2 e_2 = 2.1253582 +l = 2 e_3 = 4.58221781 +l = 2 e_4 = 9.70235383 +l = 2 e_5 = 20.6022142 +l = 2 e_6 = 44.2463707 +l = 2 e_7 = 97.1596236 +l = 2 e_8 = 212.188142 +l = 2 e_9 = 455.846548 +l = 2 e_10 = 978.834179 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688035458 +l = 3 e_1 = 1.92277425 +l = 3 e_2 = 4.30782653 +l = 3 e_3 = 8.96491662 +l = 3 e_4 = 18.4160115 +l = 3 e_5 = 38.6068455 +l = 3 e_6 = 91.8381677 +l = 3 e_7 = 224.829491 +l = 3 e_8 = 546.357939 +l = 3 e_9 = 1361.8969 +l = 4 e_0 = 1.70497119 +l = 4 e_1 = 4.40921407 +l = 4 e_2 = 9.8005843 +l = 4 e_3 = 21.0496541 +l = 4 e_4 = 46.1891007 +l = 4 e_5 = 128.943099 +l = 4 e_6 = 357.196722 +l = 4 e_7 = 988.13394 +l = 5 e_0 = 3.40039485 +l = 5 e_1 = 8.17583757 +l = 5 e_2 = 18.2202397 +l = 5 e_3 = 41.4655579 +l = 5 e_4 = 225.75699 +l = 5 e_5 = 746.677759 +l = 6 e_0 = 7.12697557 +l = 6 e_1 = 16.7174368 +l = 6 e_2 = 38.9263319 +l = 6 e_3 = 529.466586 +l = 7 e_0 = 10.0818701 +l = 7 e_1 = 27.2602076 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63345324131794 E_coul = 28.335923784997792 +cycle= 5 E= -74.2975294563201 delta_E= -9.15e-09 |g|= 0 |ddm|= 9.2e-05 + CPU time for cycle= 5 14.08 sec, wall time 3.55 sec +diis-norm(errvec)=1.16013e-05 +diis-c [-1.36966225e-11 -8.03740035e-05 -1.66288183e-04 8.29030349e-03 + -2.01441082e-01 1.19339744e+00] +l = 0 e_0 = -20.8149733 +l = 0 e_1 = -1.31237276 +l = 0 e_2 = 0.0925008835 +l = 0 e_3 = 0.504817899 +l = 0 e_4 = 1.71251829 +l = 0 e_5 = 4.86799229 +l = 0 e_6 = 12.7316546 +l = 0 e_7 = 30.8671279 +l = 0 e_8 = 68.7740797 +l = 0 e_9 = 142.879973 +l = 0 e_10 = 285.358167 +l = 0 e_11 = 560.668981 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729355 +l = 1 e_1 = 0.0661559349 +l = 1 e_2 = 0.283059561 +l = 1 e_3 = 0.838233589 +l = 1 e_4 = 2.0946719 +l = 1 e_5 = 4.83891986 +l = 1 e_6 = 10.8418489 +l = 1 e_7 = 24.2384322 +l = 1 e_8 = 54.5820523 +l = 1 e_9 = 120.969824 +l = 1 e_10 = 260.949205 +l = 1 e_11 = 552.424558 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.308246852 +l = 2 e_1 = 0.917550083 +l = 2 e_2 = 2.12535537 +l = 2 e_3 = 4.58221449 +l = 2 e_4 = 9.70235089 +l = 2 e_5 = 20.6022118 +l = 2 e_6 = 44.2463688 +l = 2 e_7 = 97.1596218 +l = 2 e_8 = 212.18814 +l = 2 e_9 = 455.846546 +l = 2 e_10 = 978.834177 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034182 +l = 3 e_1 = 1.92277154 +l = 3 e_2 = 4.307823 +l = 3 e_3 = 8.96491327 +l = 3 e_4 = 18.4160089 +l = 3 e_5 = 38.6068435 +l = 3 e_6 = 91.8381659 +l = 3 e_7 = 224.82949 +l = 3 e_8 = 546.357937 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.70496894 +l = 4 e_1 = 4.40921037 +l = 4 e_2 = 9.80058066 +l = 4 e_3 = 21.0496514 +l = 4 e_4 = 46.1890988 +l = 4 e_5 = 128.943097 +l = 4 e_6 = 357.19672 +l = 4 e_7 = 988.133937 +l = 5 e_0 = 3.40039171 +l = 5 e_1 = 8.17583353 +l = 5 e_2 = 18.2202365 +l = 5 e_3 = 41.4655558 +l = 5 e_4 = 225.756988 +l = 5 e_5 = 746.677757 +l = 6 e_0 = 7.12697145 +l = 6 e_1 = 16.717433 +l = 6 e_2 = 38.9263295 +l = 6 e_3 = 529.466584 +l = 7 e_0 = 10.0818658 +l = 7 e_1 = 27.2602043 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344146466207 E_coul = 28.33591200827462 +cycle= 6 E= -74.2975294563875 delta_E= -6.73e-11 |g|= 0 |ddm|= 2.48e-05 + CPU time for cycle= 6 14.25 sec, wall time 3.63 sec +diis-norm(errvec)=1.38015e-06 +diis-c [-1.03206490e-13 -2.18560884e-06 1.65454308e-05 -2.48483353e-04 + 5.77475684e-03 -6.80386158e-02 1.06249798e+00] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237344 +l = 0 e_2 = 0.0925007988 +l = 0 e_3 = 0.50481773 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316538 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729923 +l = 1 e_1 = 0.0661559228 +l = 1 e_2 = 0.283059481 +l = 1 e_3 = 0.838233381 +l = 1 e_4 = 2.09467151 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.308246781 +l = 2 e_1 = 0.917549887 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221392 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.68803411 +l = 3 e_1 = 1.92277132 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.70496881 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058004 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890978 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.4003915 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344346427218 E_coul = 28.335914007884437 +cycle= 7 E= -74.2975294563877 delta_E= -2.84e-13 |g|= 0 |ddm|= 4.71e-07 + CPU time for cycle= 7 14.21 sec, wall time 3.60 sec +diis-norm(errvec)=3.83181e-08 +diis-c [-2.86646081e-16 5.69001940e-07 -7.15779101e-07 -7.32893766e-06 + 2.48470944e-04 1.87652315e-03 -1.05461482e-01 1.10334396e+00] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344622651 E_coul = 28.33591398983889 +cycle= 8 E= -74.2975294563876 delta_E= 1.14e-13 |g|= 0 |ddm|= 8.52e-08 + CPU time for cycle= 8 14.18 sec, wall time 3.58 sec +diis-norm(errvec)=1.6251e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.05648838e-15 2.51878370e-07 -2.07944484e-07 -5.42057792e-06 + 1.62286722e-04 3.74322431e-04 -4.15270589e-02 4.91983635e-01 + 5.49012192e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344662934 E_coul = 28.335913990241675 +cycle= 9 E= -74.2975294563877 delta_E= -4.26e-14 |g|= 0 |ddm|= 8.06e-10 + CPU time for cycle= 9 14.19 sec, wall time 3.58 sec +diis-norm(errvec)=9.98903e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.74389806e-16 3.56382925e-01 -4.42596083e-07 2.12393569e-06 + 1.26961790e-05 9.02304690e-04 -3.24551599e-02 3.19062120e-01 + 3.56093432e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890978 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344560551 E_coul = 28.335913989217655 +cycle= 10 E= -74.2975294563878 delta_E= -1.85e-13 |g|= 0 |ddm|= 1.56e-09 + CPU time for cycle= 10 14.18 sec, wall time 3.57 sec +diis-norm(errvec)=8.19214e-10 +Linear dependence found in DIIS error vectors. +diis-c [-1.60638117e-16 2.55356489e-01 2.55410252e-01 -5.35973757e-06 + 1.80281137e-04 -7.95213567e-04 -9.37743212e-03 2.44009682e-01 + 2.55221301e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344586979 E_coul = 28.33591398948203 +cycle= 11 E= -74.2975294563878 delta_E= 8.53e-14 |g|= 0 |ddm|= 1.46e-09 + CPU time for cycle= 11 14.09 sec, wall time 3.55 sec +diis-norm(errvec)=1.00465e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.99752463e-16 2.02994384e-01 2.03014814e-01 2.02986521e-01 + 3.44503701e-05 -5.34403790e-05 -7.44868350e-03 1.95575754e-01 + 2.02896200e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007977 +l = 0 e_3 = 0.50481773 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729928 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221392 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034109 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058004 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890978 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344384858 E_coul = 28.335913987460817 +cycle= 12 E= -74.2975294563878 delta_E= 0 |g|= 0 |ddm|= 6.22e-10 + CPU time for cycle= 12 14.06 sec, wall time 3.54 sec +diis-norm(errvec)=1.93592e-09 +Linear dependence found in DIIS error vectors. +diis-c [-7.46806088e-16 1.67196125e-01 1.67144902e-01 1.67140432e-01 + 1.66994919e-01 2.44426868e-05 -1.76141368e-03 1.66098652e-01 + 1.67161942e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007977 +l = 0 e_3 = 0.50481773 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729928 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221392 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034109 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058004 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890978 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334434447227 E_coul = 28.335913988334973 +cycle= 13 E= -74.2975294563877 delta_E= 2.84e-14 |g|= 0 |ddm|= 9.33e-10 + CPU time for cycle= 13 14.10 sec, wall time 3.57 sec +diis-norm(errvec)=1.58971e-09 +Linear dependence found in DIIS error vectors. +diis-c [-7.85216300e-17 1.43249789e-01 1.43206564e-01 1.43203869e-01 + 1.43085109e-01 1.43148599e-01 -1.41258981e-03 1.42292620e-01 + 1.43226039e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.50481773 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729928 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034109 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058004 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890978 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344529601 E_coul = 28.33591398890826 +cycle= 14 E= -74.2975294563877 delta_E= -1.42e-14 |g|= 0 |ddm|= 5.7e-10 + CPU time for cycle= 14 14.11 sec, wall time 3.56 sec +diis-norm(errvec)=1.27782e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034109 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344709486 E_coul = 28.335913990707105 +cycle= 15 E= -74.2975294563878 delta_E= -1.42e-14 |g|= 0 |ddm|= 4.75e-10 + CPU time for cycle= 15 14.11 sec, wall time 3.56 sec +diis-norm(errvec)=9.50532e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233378 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344727643 E_coul = 28.33591399088869 +cycle= 16 E= -74.2975294563877 delta_E= 2.84e-14 |g|= 0 |ddm|= 7.31e-10 + CPU time for cycle= 16 14.10 sec, wall time 3.55 sec +diis-norm(errvec)=3.34746e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344719975 E_coul = 28.335913990812 +cycle= 17 E= -74.2975294563877 delta_E= -1.42e-14 |g|= 0 |ddm|= 4.63e-10 + CPU time for cycle= 17 14.10 sec, wall time 3.55 sec +diis-norm(errvec)=2.9193e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344715496 E_coul = 28.33591399076726 +cycle= 18 E= -74.2975294563877 delta_E= 4.26e-14 |g|= 0 |ddm|= 4.33e-10 + CPU time for cycle= 18 14.11 sec, wall time 3.56 sec +diis-norm(errvec)=2.62599e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344705058 E_coul = 28.33591399066281 +cycle= 19 E= -74.2975294563878 delta_E= -5.68e-14 |g|= 0 |ddm|= 5.11e-10 + CPU time for cycle= 19 14.08 sec, wall time 3.54 sec +diis-norm(errvec)=2.37383e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344696577 E_coul = 28.335913990577986 +cycle= 20 E= -74.2975294563878 delta_E= -2.84e-14 |g|= 0 |ddm|= 7.91e-10 + CPU time for cycle= 20 14.11 sec, wall time 3.55 sec +diis-norm(errvec)=2.01143e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344675183 E_coul = 28.335913990364144 +cycle= 21 E= -74.2975294563877 delta_E= 1.14e-13 |g|= 0 |ddm|= 3.09e-10 + CPU time for cycle= 21 14.06 sec, wall time 3.54 sec +diis-norm(errvec)=1.40583e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344659612 E_coul = 28.335913990208528 +cycle= 22 E= -74.2975294563876 delta_E= 8.53e-14 |g|= 0 |ddm|= 6.82e-10 + CPU time for cycle= 22 14.03 sec, wall time 3.53 sec +diis-norm(errvec)=8.95064e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344649246 E_coul = 28.335913990104615 +cycle= 23 E= -74.2975294563878 delta_E= -2.56e-13 |g|= 0 |ddm|= 6.64e-10 + CPU time for cycle= 23 14.10 sec, wall time 3.55 sec +diis-norm(errvec)=1.8796e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344650521 E_coul = 28.335913990117472 +cycle= 24 E= -74.2975294563877 delta_E= 1.14e-13 |g|= 0 |ddm|= 2.88e-10 + CPU time for cycle= 24 14.09 sec, wall time 3.55 sec +diis-norm(errvec)=1.26486e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344655225 E_coul = 28.33591399016452 +cycle= 25 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 5.37e-10 + CPU time for cycle= 25 14.12 sec, wall time 3.57 sec +diis-norm(errvec)=5.88983e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334434465913 E_coul = 28.335913990203604 +cycle= 26 E= -74.2975294563877 delta_E= 4.26e-14 |g|= 0 |ddm|= 9.58e-10 + CPU time for cycle= 26 14.08 sec, wall time 3.56 sec +diis-norm(errvec)=1.81781e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344662454 E_coul = 28.335913990236868 +cycle= 27 E= -74.2975294563877 delta_E= 1.42e-14 |g|= 0 |ddm|= 4.14e-10 + CPU time for cycle= 27 14.10 sec, wall time 3.56 sec +diis-norm(errvec)=7.63253e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344664966 E_coul = 28.335913990262014 +cycle= 28 E= -74.2975294563877 delta_E= 2.84e-14 |g|= 0 |ddm|= 2.52e-10 + CPU time for cycle= 28 14.07 sec, wall time 3.55 sec +diis-norm(errvec)=5.17529e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344666748 E_coul = 28.33591399027982 +cycle= 29 E= -74.2975294563877 delta_E= -1.42e-14 |g|= 0 |ddm|= 3e-10 + CPU time for cycle= 29 14.07 sec, wall time 3.55 sec +diis-norm(errvec)=3.05149e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344667105 E_coul = 28.335913990283302 +cycle= 30 E= -74.2975294563877 delta_E= -8.53e-14 |g|= 0 |ddm|= 2.54e-10 + CPU time for cycle= 30 14.09 sec, wall time 3.55 sec +diis-norm(errvec)=6.15653e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344666484 E_coul = 28.335913990277096 +cycle= 31 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 5.42e-10 + CPU time for cycle= 31 14.07 sec, wall time 4.32 sec +diis-norm(errvec)=9.10539e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344665263 E_coul = 28.33591399026493 +cycle= 32 E= -74.2975294563877 delta_E= 4.26e-14 |g|= 0 |ddm|= 7.74e-10 + CPU time for cycle= 32 14.07 sec, wall time 3.54 sec +diis-norm(errvec)=4.34214e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334434466429 E_coul = 28.33591399025522 +cycle= 33 E= -74.2975294563877 delta_E= 2.84e-14 |g|= 0 |ddm|= 6.36e-10 + CPU time for cycle= 33 14.10 sec, wall time 3.55 sec +diis-norm(errvec)=1.32781e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663659 E_coul = 28.33591399024885 +cycle= 34 E= -74.2975294563877 delta_E= -5.68e-14 |g|= 0 |ddm|= 8.05e-10 + CPU time for cycle= 34 14.07 sec, wall time 3.54 sec +diis-norm(errvec)=9.12389e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663324 E_coul = 28.335913990245494 +cycle= 35 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 5.27e-10 + CPU time for cycle= 35 14.09 sec, wall time 3.55 sec +diis-norm(errvec)=4.59856e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663255 E_coul = 28.335913990244897 +cycle= 36 E= -74.2975294563877 delta_E= 8.53e-14 |g|= 0 |ddm|= 3.17e-10 + CPU time for cycle= 36 14.11 sec, wall time 3.56 sec +diis-norm(errvec)=4.31052e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663363 E_coul = 28.335913990245867 +cycle= 37 E= -74.2975294563878 delta_E= -1.14e-13 |g|= 0 |ddm|= 4.15e-10 + CPU time for cycle= 37 14.13 sec, wall time 3.57 sec +diis-norm(errvec)=1.11666e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663543 E_coul = 28.33591399024781 +cycle= 38 E= -74.2975294563876 delta_E= 1.42e-13 |g|= 0 |ddm|= 5.72e-10 + CPU time for cycle= 38 14.12 sec, wall time 3.56 sec +diis-norm(errvec)=4.90265e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663798 E_coul = 28.335913990250237 +cycle= 39 E= -74.2975294563877 delta_E= -1.28e-13 |g|= 0 |ddm|= 4.12e-10 + CPU time for cycle= 39 14.04 sec, wall time 3.53 sec +diis-norm(errvec)=8.66599e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334434466392 E_coul = 28.33591399025155 +cycle= 40 E= -74.2975294563877 delta_E= 9.95e-14 |g|= 0 |ddm|= 3.61e-10 + CPU time for cycle= 40 14.05 sec, wall time 3.54 sec +diis-norm(errvec)=1.13712e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344664027 E_coul = 28.33591399025244 +cycle= 41 E= -74.2975294563878 delta_E= -1.85e-13 |g|= 0 |ddm|= 2.48e-10 + CPU time for cycle= 41 14.08 sec, wall time 3.59 sec +diis-norm(errvec)=1.79579e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344664034 E_coul = 28.335913990252617 +cycle= 42 E= -74.2975294563877 delta_E= 1.14e-13 |g|= 0 |ddm|= 1.19e-09 + CPU time for cycle= 42 14.08 sec, wall time 3.56 sec +diis-norm(errvec)=7.64056e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344664011 E_coul = 28.335913990252344 +cycle= 43 E= -74.2975294563878 delta_E= -4.26e-14 |g|= 0 |ddm|= 9.7e-10 + CPU time for cycle= 43 14.08 sec, wall time 3.55 sec +diis-norm(errvec)=1.18972e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663965 E_coul = 28.33591399025182 +cycle= 44 E= -74.2975294563878 delta_E= -5.68e-14 |g|= 0 |ddm|= 4.7e-10 + CPU time for cycle= 44 14.05 sec, wall time 3.54 sec +diis-norm(errvec)=8.41553e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663902 E_coul = 28.335913990251345 +cycle= 45 E= -74.2975294563877 delta_E= 1.42e-13 |g|= 0 |ddm|= 3.61e-10 + CPU time for cycle= 45 14.05 sec, wall time 3.54 sec +diis-norm(errvec)=5.66982e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663885 E_coul = 28.33591399025117 +cycle= 46 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 2.62e-10 + CPU time for cycle= 46 14.06 sec, wall time 3.54 sec +diis-norm(errvec)=6.20937e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663864 E_coul = 28.33591399025089 +cycle= 47 E= -74.2975294563877 delta_E= -7.11e-14 |g|= 0 |ddm|= 1.06e-09 + CPU time for cycle= 47 14.03 sec, wall time 3.55 sec +diis-norm(errvec)=9.16171e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663832 E_coul = 28.335913990250635 +cycle= 48 E= -74.2975294563877 delta_E= 5.68e-14 |g|= 0 |ddm|= 5.92e-10 + CPU time for cycle= 48 14.07 sec, wall time 3.54 sec +diis-norm(errvec)=4.7791e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663861 E_coul = 28.335913990250916 +cycle= 49 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 1.14e-09 + CPU time for cycle= 49 14.09 sec, wall time 3.55 sec +diis-norm(errvec)=2.00506e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663885 E_coul = 28.335913990251182 +cycle= 50 E= -74.2975294563877 delta_E= 2.84e-14 |g|= 0 |ddm|= 1.45e-09 + CPU time for cycle= 50 14.06 sec, wall time 3.54 sec +diis-norm(errvec)=9.97749e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663881 E_coul = 28.33591399025106 +cycle= 51 E= -74.2975294563877 delta_E= -8.53e-14 |g|= 0 |ddm|= 9.56e-10 + CPU time for cycle= 51 14.10 sec, wall time 3.55 sec +diis-norm(errvec)=9.1965e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663903 E_coul = 28.335913990251274 +cycle= 52 E= -74.2975294563878 delta_E= -1.42e-14 |g|= 0 |ddm|= 6.92e-10 + CPU time for cycle= 52 14.06 sec, wall time 3.54 sec +diis-norm(errvec)=4.73026e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663885 E_coul = 28.335913990251136 +cycle= 53 E= -74.2975294563877 delta_E= 5.68e-14 |g|= 0 |ddm|= 7.3e-10 + CPU time for cycle= 53 14.09 sec, wall time 3.55 sec +diis-norm(errvec)=8.73838e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663889 E_coul = 28.33591399025128 +cycle= 54 E= -74.2975294563876 delta_E= 9.95e-14 |g|= 0 |ddm|= 1.4e-10 + CPU time for cycle= 54 14.05 sec, wall time 3.54 sec +diis-norm(errvec)=1.99644e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663892 E_coul = 28.335913990251193 +cycle= 55 E= -74.2975294563877 delta_E= -1.28e-13 |g|= 0 |ddm|= 3.3e-10 + CPU time for cycle= 55 14.02 sec, wall time 3.53 sec +diis-norm(errvec)=1.26224e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334434466387 E_coul = 28.33591399025106 +cycle= 56 E= -74.2975294563876 delta_E= 9.95e-14 |g|= 0 |ddm|= 9.41e-10 + CPU time for cycle= 56 14.02 sec, wall time 3.53 sec +diis-norm(errvec)=1.12758e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663899 E_coul = 28.335913990251264 +cycle= 57 E= -74.2975294563877 delta_E= -9.95e-14 |g|= 0 |ddm|= 6.75e-10 + CPU time for cycle= 57 14.07 sec, wall time 3.54 sec +diis-norm(errvec)=2.22103e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663868 E_coul = 28.33591399025097 +cycle= 58 E= -74.2975294563877 delta_E= 2.84e-14 |g|= 0 |ddm|= 4.71e-10 + CPU time for cycle= 58 14.08 sec, wall time 3.55 sec +diis-norm(errvec)=1.16754e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663892 E_coul = 28.335913990251193 +cycle= 59 E= -74.2975294563877 delta_E= -2.84e-14 |g|= 0 |ddm|= 4.33e-10 + CPU time for cycle= 59 14.10 sec, wall time 3.55 sec +diis-norm(errvec)=2.6678e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663915 E_coul = 28.335913990251417 +cycle= 60 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 9.73e-11 + CPU time for cycle= 60 14.09 sec, wall time 3.55 sec +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663881 E_coul = 28.335913990251115 +Extra cycle E= -74.2975294563877 delta_E= 4.26e-14 |g|= 0 |ddm|= 9.73e-11 + CPU time for scf_cycle 1164.87 sec, wall time 297.82 sec + CPU time for SCF 1164.87 sec, wall time 297.82 sec +Atomic HF for atom O converged. SCF energy = -74.2975294563877 + +Atom O, E = -74.2975294564 +Nelec from initial guess = (np.float64(4.0000000000000036), np.float64(4.0000000000000036)) +E1 = -102.63344344663881 Ecoul = 28.33591399025111 +init E= -74.2975294563877 + CPU time for initialize scf 1480.77 sec, wall time 380.35 sec +alpha HOMO (B3u) = -0.426729928820372 LUMO (B3u) = 0.0661559225348862 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.31237344650434 LUMO = 0.0925007976071821 + mo_energy = [-2.08149744e+01 -1.31237345e+00 9.25007976e-02 3.08246780e-01 + 3.08246780e-01 5.04817729e-01 9.17549885e-01 9.17549885e-01 + 1.70496880e+00 1.70496880e+00 1.70496880e+00 1.71251792e+00 + 2.12535499e+00 2.12535499e+00 4.40921001e+00 4.40921001e+00 + 4.40921001e+00 4.58221391e+00 4.58221391e+00 4.86799167e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 7.12697110e+00 + 9.70235012e+00 9.70235012e+00 9.80058003e+00 9.80058003e+00 + 9.80058003e+00 1.27316537e+01 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 1.67174324e+01 2.06022109e+01 2.06022109e+01 + 2.10496506e+01 2.10496506e+01 2.10496506e+01 3.08671269e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 3.89263286e+01 + 4.42463677e+01 4.42463677e+01 4.61890977e+01 4.61890977e+01 + 4.61890977e+01 6.87740786e+01 9.71596206e+01 9.71596206e+01 + 1.28943096e+02 1.28943096e+02 1.28943096e+02 1.42879972e+02 + 2.12188139e+02 2.12188139e+02 2.85358166e+02 3.57196719e+02 + 3.57196719e+02 3.57196719e+02 4.55846545e+02 4.55846545e+02 + 5.29466582e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 5.60668980e+02 9.78834176e+02 9.78834176e+02 9.88133936e+02 + 9.88133936e+02 9.88133936e+02 1.10732832e+03 2.17442892e+03 + 2.17442892e+03 2.25826384e+03 6.79169108e+03] +alpha-B1g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +alpha-B2g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +alpha-B3g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +alpha-Au nocc = 0 + mo_energy = [6.88034108e-01 1.92277131e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 8.17583306e+00 8.17583306e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.82202357e+01 + 1.82202357e+01 1.84160080e+01 2.72602035e+01 2.72602035e+01 + 2.72602035e+01 3.86068425e+01 4.14655548e+01 4.14655548e+01 + 9.18381648e+01 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 5.46357936e+02 7.46677755e+02 7.46677755e+02 1.36189689e+03] +alpha-B1u nocc = 1 HOMO = -0.426729928820588 LUMO = 0.06615592253527 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +alpha-B2u nocc = 1 HOMO = -0.426729928820583 LUMO = 0.0661559225353118 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +alpha-B3u nocc = 1 HOMO = -0.426729928820372 LUMO = 0.0661559225348862 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +beta-Ag nocc = 2 HOMO = -1.31237344650434 LUMO = 0.0925007976071821 + mo_energy = [-2.08149744e+01 -1.31237345e+00 9.25007976e-02 3.08246780e-01 + 3.08246780e-01 5.04817729e-01 9.17549885e-01 9.17549885e-01 + 1.70496880e+00 1.70496880e+00 1.70496880e+00 1.71251792e+00 + 2.12535499e+00 2.12535499e+00 4.40921001e+00 4.40921001e+00 + 4.40921001e+00 4.58221391e+00 4.58221391e+00 4.86799167e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 7.12697110e+00 + 9.70235012e+00 9.70235012e+00 9.80058003e+00 9.80058003e+00 + 9.80058003e+00 1.27316537e+01 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 1.67174324e+01 2.06022109e+01 2.06022109e+01 + 2.10496506e+01 2.10496506e+01 2.10496506e+01 3.08671269e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 3.89263286e+01 + 4.42463677e+01 4.42463677e+01 4.61890977e+01 4.61890977e+01 + 4.61890977e+01 6.87740786e+01 9.71596206e+01 9.71596206e+01 + 1.28943096e+02 1.28943096e+02 1.28943096e+02 1.42879972e+02 + 2.12188139e+02 2.12188139e+02 2.85358166e+02 3.57196719e+02 + 3.57196719e+02 3.57196719e+02 4.55846545e+02 4.55846545e+02 + 5.29466582e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 5.60668980e+02 9.78834176e+02 9.78834176e+02 9.88133936e+02 + 9.88133936e+02 9.88133936e+02 1.10732832e+03 2.17442892e+03 + 2.17442892e+03 2.25826384e+03 6.79169108e+03] +beta-B1g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +beta-B2g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +beta-B3g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +beta-Au nocc = 0 + mo_energy = [6.88034108e-01 1.92277131e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 8.17583306e+00 8.17583306e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.82202357e+01 + 1.82202357e+01 1.84160080e+01 2.72602035e+01 2.72602035e+01 + 2.72602035e+01 3.86068425e+01 4.14655548e+01 4.14655548e+01 + 9.18381648e+01 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 5.46357936e+02 7.46677755e+02 7.46677755e+02 1.36189689e+03] +beta-B1u nocc = 0 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +beta-B2u nocc = 0 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +beta-B3u nocc = 0 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +multiplicity = 3.75 2S+1 = 4 +E1 = -96.46757649951292 Ecoul = 22.25352461989882 +cycle= 1 E= -74.2140518796141 delta_E= 0.0835 |g|= 0.546 |ddm|= 0.609 + CPU time for cycle= 1 28.25 sec, wall time 7.19 sec +diis-norm(errvec)=0.771922 +diis-c [-0.59586335 1. ] +alpha HOMO (B3u) = -1.46986439754391 LUMO (Ag) = -0.169018789284083 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.23481210811985 LUMO = -0.169018789284083 + mo_energy = [-2.19014483e+01 -2.23481211e+00 -1.69018789e-01 5.08028861e-02 + 5.08028861e-02 1.63507647e-01 5.12798070e-01 5.12798070e-01 + 1.21281953e+00 1.35770422e+00 1.35770422e+00 1.35770422e+00 + 1.58265512e+00 1.58265512e+00 3.90375180e+00 3.90375180e+00 + 3.90375180e+00 3.91371663e+00 3.91371663e+00 4.19076872e+00 + 6.62701574e+00 6.62701574e+00 6.62701574e+00 6.62701574e+00 + 8.91442826e+00 8.91442826e+00 9.12985509e+00 9.12985509e+00 + 9.12985509e+00 1.19032845e+01 1.60439229e+01 1.60439229e+01 + 1.60439229e+01 1.60439229e+01 1.97101439e+01 1.97101439e+01 + 2.02268922e+01 2.02268922e+01 2.02268922e+01 2.99366175e+01 + 3.80730232e+01 3.80730232e+01 3.80730232e+01 3.80730232e+01 + 4.32760576e+01 4.32760576e+01 4.52446872e+01 4.52446872e+01 + 4.52446872e+01 6.77830058e+01 9.61397121e+01 9.61397121e+01 + 1.27911330e+02 1.27911330e+02 1.27911330e+02 1.41854278e+02 + 2.11143202e+02 2.11143202e+02 2.84312899e+02 3.56140509e+02 + 3.56140509e+02 3.56140509e+02 4.54789827e+02 4.54789827e+02 + 5.28407717e+02 5.28407717e+02 5.28407717e+02 5.28407717e+02 + 5.59613211e+02 9.77772069e+02 9.77772069e+02 9.87070476e+02 + 9.87070476e+02 9.87070476e+02 1.10626717e+03 2.17336446e+03 + 2.17336446e+03 2.25720007e+03 6.79062588e+03] +alpha-B1g nocc = 0 + mo_energy = [5.08028861e-02 5.12798070e-01 1.35770422e+00 1.35770422e+00 + 1.58265512e+00 3.90375180e+00 3.90375180e+00 3.91371663e+00 + 6.62701574e+00 6.62701574e+00 6.62701574e+00 8.91442826e+00 + 9.12985509e+00 9.12985509e+00 1.60439229e+01 1.60439229e+01 + 1.60439229e+01 1.97101439e+01 2.02268922e+01 2.02268922e+01 + 3.80730232e+01 3.80730232e+01 3.80730232e+01 4.32760576e+01 + 4.52446872e+01 4.52446872e+01 9.61397121e+01 1.27911330e+02 + 1.27911330e+02 2.11143202e+02 3.56140509e+02 3.56140509e+02 + 4.54789827e+02 5.28407717e+02 5.28407717e+02 5.28407717e+02 + 9.77772069e+02 9.87070476e+02 9.87070476e+02 2.17336446e+03] +alpha-B2g nocc = 0 + mo_energy = [5.08028861e-02 5.12798070e-01 1.35770422e+00 1.35770422e+00 + 1.58265512e+00 3.90375180e+00 3.90375180e+00 3.91371663e+00 + 6.62701574e+00 6.62701574e+00 6.62701574e+00 8.91442826e+00 + 9.12985509e+00 9.12985509e+00 1.60439229e+01 1.60439229e+01 + 1.60439229e+01 1.97101439e+01 2.02268922e+01 2.02268922e+01 + 3.80730232e+01 3.80730232e+01 3.80730232e+01 4.32760576e+01 + 4.52446872e+01 4.52446872e+01 9.61397121e+01 1.27911330e+02 + 1.27911330e+02 2.11143202e+02 3.56140509e+02 3.56140509e+02 + 4.54789827e+02 5.28407717e+02 5.28407717e+02 5.28407717e+02 + 9.77772069e+02 9.87070476e+02 9.87070476e+02 2.17336446e+03] +alpha-B3g nocc = 0 + mo_energy = [5.08028861e-02 5.12798070e-01 1.35770422e+00 1.35770422e+00 + 1.58265512e+00 3.90375180e+00 3.90375180e+00 3.91371663e+00 + 6.62701574e+00 6.62701574e+00 6.62701574e+00 8.91442826e+00 + 9.12985509e+00 9.12985509e+00 1.60439229e+01 1.60439229e+01 + 1.60439229e+01 1.97101439e+01 2.02268922e+01 2.02268922e+01 + 3.80730232e+01 3.80730232e+01 3.80730232e+01 4.32760576e+01 + 4.52446872e+01 4.52446872e+01 9.61397121e+01 1.27911330e+02 + 1.27911330e+02 2.11143202e+02 3.56140509e+02 3.56140509e+02 + 4.54789827e+02 5.28407717e+02 5.28407717e+02 5.28407717e+02 + 9.77772069e+02 9.87070476e+02 9.87070476e+02 2.17336446e+03] +alpha-Au nocc = 0 + mo_energy = [4.12579068e-01 1.50521022e+00 2.99289577e+00 2.99289577e+00 + 3.74129662e+00 7.60615024e+00 7.60615024e+00 8.25459411e+00 + 9.55714930e+00 9.55714930e+00 9.55714930e+00 1.74751768e+01 + 1.74751768e+01 1.75776385e+01 2.65165349e+01 2.65165349e+01 + 2.65165349e+01 3.76638227e+01 4.05621925e+01 4.05621925e+01 + 9.08196283e+01 2.23780824e+02 2.24707172e+02 2.24707172e+02 + 5.45297989e+02 7.45615375e+02 7.45615375e+02 1.36083283e+03] +alpha-B1u nocc = 1 HOMO = -1.46986439754399 LUMO = -0.108497286948495 + mo_energy = [-1.46986440e+00 -1.08497287e-01 3.03104585e-02 4.12579068e-01 + 4.12579068e-01 4.54922655e-01 1.50521022e+00 1.50521022e+00 + 1.56212460e+00 2.99289577e+00 2.99289577e+00 2.99289577e+00 + 3.74129662e+00 3.74129662e+00 4.15915625e+00 7.60615024e+00 + 7.60615024e+00 7.60615024e+00 8.25459411e+00 8.25459411e+00 + 9.55714930e+00 9.55714930e+00 9.55714930e+00 9.55714930e+00 + 1.00299176e+01 1.74751768e+01 1.74751768e+01 1.74751768e+01 + 1.75776385e+01 1.75776385e+01 2.33199437e+01 2.65165349e+01 + 2.65165349e+01 2.65165349e+01 2.65165349e+01 3.76638227e+01 + 3.76638227e+01 4.05621925e+01 4.05621925e+01 4.05621925e+01 + 5.35922336e+01 9.08196283e+01 9.08196283e+01 1.19941020e+02 + 2.23780824e+02 2.23780824e+02 2.24707172e+02 2.24707172e+02 + 2.24707172e+02 2.59900780e+02 5.45297989e+02 5.45297989e+02 + 5.51366562e+02 7.45615375e+02 7.45615375e+02 7.45615375e+02 + 1.17416075e+03 1.36083283e+03 1.36083283e+03 2.58080639e+03] +alpha-B2u nocc = 1 HOMO = -1.46986439754422 LUMO = -0.108497286948253 + mo_energy = [-1.46986440e+00 -1.08497287e-01 3.03104585e-02 4.12579068e-01 + 4.12579068e-01 4.54922655e-01 1.50521022e+00 1.50521022e+00 + 1.56212460e+00 2.99289577e+00 2.99289577e+00 2.99289577e+00 + 3.74129662e+00 3.74129662e+00 4.15915625e+00 7.60615024e+00 + 7.60615024e+00 7.60615024e+00 8.25459411e+00 8.25459411e+00 + 9.55714930e+00 9.55714930e+00 9.55714930e+00 9.55714930e+00 + 1.00299176e+01 1.74751768e+01 1.74751768e+01 1.74751768e+01 + 1.75776385e+01 1.75776385e+01 2.33199437e+01 2.65165349e+01 + 2.65165349e+01 2.65165349e+01 2.65165349e+01 3.76638227e+01 + 3.76638227e+01 4.05621925e+01 4.05621925e+01 4.05621925e+01 + 5.35922336e+01 9.08196283e+01 9.08196283e+01 1.19941020e+02 + 2.23780824e+02 2.23780824e+02 2.24707172e+02 2.24707172e+02 + 2.24707172e+02 2.59900780e+02 5.45297989e+02 5.45297989e+02 + 5.51366562e+02 7.45615375e+02 7.45615375e+02 7.45615375e+02 + 1.17416075e+03 1.36083283e+03 1.36083283e+03 2.58080639e+03] +alpha-B3u nocc = 1 HOMO = -1.46986439754391 LUMO = -0.1084972869486 + mo_energy = [-1.46986440e+00 -1.08497287e-01 3.03104585e-02 4.12579068e-01 + 4.12579068e-01 4.54922655e-01 1.50521022e+00 1.50521022e+00 + 1.56212460e+00 2.99289577e+00 2.99289577e+00 2.99289577e+00 + 3.74129662e+00 3.74129662e+00 4.15915625e+00 7.60615024e+00 + 7.60615024e+00 7.60615024e+00 8.25459411e+00 8.25459411e+00 + 9.55714930e+00 9.55714930e+00 9.55714930e+00 9.55714930e+00 + 1.00299176e+01 1.74751768e+01 1.74751768e+01 1.74751768e+01 + 1.75776385e+01 1.75776385e+01 2.33199437e+01 2.65165349e+01 + 2.65165349e+01 2.65165349e+01 2.65165349e+01 3.76638227e+01 + 3.76638227e+01 4.05621925e+01 4.05621925e+01 4.05621925e+01 + 5.35922336e+01 9.08196283e+01 9.08196283e+01 1.19941020e+02 + 2.23780824e+02 2.23780824e+02 2.24707172e+02 2.24707172e+02 + 2.24707172e+02 2.59900780e+02 5.45297989e+02 5.45297989e+02 + 5.51366562e+02 7.45615375e+02 7.45615375e+02 7.45615375e+02 + 1.17416075e+03 1.36083283e+03 1.36083283e+03 2.58080639e+03] +beta-Ag nocc = 2 HOMO = -1.76965767661064 LUMO = -0.145038598953467 + mo_energy = [-2.18050614e+01 -1.76965768e+00 -1.45038599e-01 6.70922339e-02 + 6.70922339e-02 2.00385338e-01 5.78073962e-01 5.78073962e-01 + 1.27810682e+00 1.36721512e+00 1.36721512e+00 1.36721512e+00 + 1.68899344e+00 1.68899344e+00 3.93438752e+00 3.93438752e+00 + 3.93438752e+00 4.02982944e+00 4.02982944e+00 4.27272262e+00 + 6.64241563e+00 6.64241563e+00 6.64241563e+00 6.64241563e+00 + 9.01712016e+00 9.01712016e+00 9.18100471e+00 9.18100471e+00 + 9.18100471e+00 1.19763487e+01 1.60726882e+01 1.60726882e+01 + 1.60726882e+01 1.60726882e+01 1.97873562e+01 1.97873562e+01 + 2.02845376e+01 2.02845376e+01 2.02845376e+01 2.99865982e+01 + 3.81093093e+01 3.81093093e+01 3.81093093e+01 3.81093093e+01 + 4.33255329e+01 4.33255329e+01 4.52921728e+01 4.52921728e+01 + 4.52921728e+01 6.78125679e+01 9.61665128e+01 9.61665128e+01 + 1.27936323e+02 1.27936323e+02 1.27936323e+02 1.41870455e+02 + 2.11155846e+02 2.11155846e+02 2.84321170e+02 3.56149247e+02 + 3.56149247e+02 3.56149247e+02 4.54795245e+02 4.54795245e+02 + 5.28414131e+02 5.28414131e+02 5.28414131e+02 5.28414131e+02 + 5.59617149e+02 9.77774180e+02 9.77774180e+02 9.87072868e+02 + 9.87072868e+02 9.87072868e+02 1.10626890e+03 2.17336517e+03 + 2.17336517e+03 2.25720075e+03 6.79062608e+03] +beta-B1g nocc = 0 + mo_energy = [6.70922339e-02 5.78073962e-01 1.36721512e+00 1.36721512e+00 + 1.68899344e+00 3.93438752e+00 3.93438752e+00 4.02982944e+00 + 6.64241563e+00 6.64241563e+00 6.64241563e+00 9.01712016e+00 + 9.18100471e+00 9.18100471e+00 1.60726882e+01 1.60726882e+01 + 1.60726882e+01 1.97873562e+01 2.02845376e+01 2.02845376e+01 + 3.81093093e+01 3.81093093e+01 3.81093093e+01 4.33255329e+01 + 4.52921728e+01 4.52921728e+01 9.61665128e+01 1.27936323e+02 + 1.27936323e+02 2.11155846e+02 3.56149247e+02 3.56149247e+02 + 4.54795245e+02 5.28414131e+02 5.28414131e+02 5.28414131e+02 + 9.77774180e+02 9.87072868e+02 9.87072868e+02 2.17336517e+03] +beta-B2g nocc = 0 + mo_energy = [6.70922339e-02 5.78073962e-01 1.36721512e+00 1.36721512e+00 + 1.68899344e+00 3.93438752e+00 3.93438752e+00 4.02982944e+00 + 6.64241563e+00 6.64241563e+00 6.64241563e+00 9.01712016e+00 + 9.18100471e+00 9.18100471e+00 1.60726882e+01 1.60726882e+01 + 1.60726882e+01 1.97873562e+01 2.02845376e+01 2.02845376e+01 + 3.81093093e+01 3.81093093e+01 3.81093093e+01 4.33255329e+01 + 4.52921728e+01 4.52921728e+01 9.61665128e+01 1.27936323e+02 + 1.27936323e+02 2.11155846e+02 3.56149247e+02 3.56149247e+02 + 4.54795245e+02 5.28414131e+02 5.28414131e+02 5.28414131e+02 + 9.77774180e+02 9.87072868e+02 9.87072868e+02 2.17336517e+03] +beta-B3g nocc = 0 + mo_energy = [6.70922339e-02 5.78073962e-01 1.36721512e+00 1.36721512e+00 + 1.68899344e+00 3.93438752e+00 3.93438752e+00 4.02982944e+00 + 6.64241563e+00 6.64241563e+00 6.64241563e+00 9.01712016e+00 + 9.18100471e+00 9.18100471e+00 1.60726882e+01 1.60726882e+01 + 1.60726882e+01 1.97873562e+01 2.02845376e+01 2.02845376e+01 + 3.81093093e+01 3.81093093e+01 3.81093093e+01 4.33255329e+01 + 4.52921728e+01 4.52921728e+01 9.61665128e+01 1.27936323e+02 + 1.27936323e+02 2.11155846e+02 3.56149247e+02 3.56149247e+02 + 4.54795245e+02 5.28414131e+02 5.28414131e+02 5.28414131e+02 + 9.77774180e+02 9.87072868e+02 9.87072868e+02 2.17336517e+03] +beta-Au nocc = 0 + mo_energy = [4.19422431e-01 1.53670292e+00 3.00408266e+00 3.00408266e+00 + 3.80163720e+00 7.63392099e+00 7.63392099e+00 8.33022398e+00 + 9.57091412e+00 9.57091412e+00 9.57091412e+00 1.75177278e+01 + 1.75177278e+01 1.76496014e+01 2.65439266e+01 2.65439266e+01 + 2.65439266e+01 3.77187153e+01 4.06060117e+01 4.06060117e+01 + 9.08509273e+01 2.23794091e+02 2.24723315e+02 2.24723315e+02 + 5.45302729e+02 7.45619248e+02 7.45619248e+02 1.36083424e+03] +beta-B1u nocc = 0 + mo_energy = [-5.83148163e-01 -9.59789493e-02 5.59160765e-02 4.19422431e-01 + 4.19422431e-01 5.12322213e-01 1.53670292e+00 1.53670292e+00 + 1.64652434e+00 3.00408266e+00 3.00408266e+00 3.00408266e+00 + 3.80163720e+00 3.80163720e+00 4.25143181e+00 7.63392099e+00 + 7.63392099e+00 7.63392099e+00 8.33022398e+00 8.33022398e+00 + 9.57091412e+00 9.57091412e+00 9.57091412e+00 9.57091412e+00 + 1.01115554e+01 1.75177278e+01 1.75177278e+01 1.75177278e+01 + 1.76496014e+01 1.76496014e+01 2.33801838e+01 2.65439266e+01 + 2.65439266e+01 2.65439266e+01 2.65439266e+01 3.77187153e+01 + 3.77187153e+01 4.06060117e+01 4.06060117e+01 4.06060117e+01 + 5.36291677e+01 9.08509273e+01 9.08509273e+01 1.19960452e+02 + 2.23794091e+02 2.23794091e+02 2.24723315e+02 2.24723315e+02 + 2.24723315e+02 2.59909976e+02 5.45302729e+02 5.45302729e+02 + 5.51370561e+02 7.45619248e+02 7.45619248e+02 7.45619248e+02 + 1.17416233e+03 1.36083424e+03 1.36083424e+03 2.58080695e+03] +beta-B2u nocc = 0 + mo_energy = [-5.83148163e-01 -9.59789493e-02 5.59160765e-02 4.19422431e-01 + 4.19422431e-01 5.12322213e-01 1.53670292e+00 1.53670292e+00 + 1.64652434e+00 3.00408266e+00 3.00408266e+00 3.00408266e+00 + 3.80163720e+00 3.80163720e+00 4.25143181e+00 7.63392099e+00 + 7.63392099e+00 7.63392099e+00 8.33022398e+00 8.33022398e+00 + 9.57091412e+00 9.57091412e+00 9.57091412e+00 9.57091412e+00 + 1.01115554e+01 1.75177278e+01 1.75177278e+01 1.75177278e+01 + 1.76496014e+01 1.76496014e+01 2.33801838e+01 2.65439266e+01 + 2.65439266e+01 2.65439266e+01 2.65439266e+01 3.77187153e+01 + 3.77187153e+01 4.06060117e+01 4.06060117e+01 4.06060117e+01 + 5.36291677e+01 9.08509273e+01 9.08509273e+01 1.19960452e+02 + 2.23794091e+02 2.23794091e+02 2.24723315e+02 2.24723315e+02 + 2.24723315e+02 2.59909976e+02 5.45302729e+02 5.45302729e+02 + 5.51370561e+02 7.45619248e+02 7.45619248e+02 7.45619248e+02 + 1.17416233e+03 1.36083424e+03 1.36083424e+03 2.58080695e+03] +beta-B3u nocc = 0 + mo_energy = [-5.83148163e-01 -9.59789493e-02 5.59160765e-02 4.19422431e-01 + 4.19422431e-01 5.12322213e-01 1.53670292e+00 1.53670292e+00 + 1.64652434e+00 3.00408266e+00 3.00408266e+00 3.00408266e+00 + 3.80163720e+00 3.80163720e+00 4.25143181e+00 7.63392099e+00 + 7.63392099e+00 7.63392099e+00 8.33022398e+00 8.33022398e+00 + 9.57091412e+00 9.57091412e+00 9.57091412e+00 9.57091412e+00 + 1.01115554e+01 1.75177278e+01 1.75177278e+01 1.75177278e+01 + 1.76496014e+01 1.76496014e+01 2.33801838e+01 2.65439266e+01 + 2.65439266e+01 2.65439266e+01 2.65439266e+01 3.77187153e+01 + 3.77187153e+01 4.06060117e+01 4.06060117e+01 4.06060117e+01 + 5.36291677e+01 9.08509273e+01 9.08509273e+01 1.19960452e+02 + 2.23794091e+02 2.23794091e+02 2.24723315e+02 2.24723315e+02 + 2.24723315e+02 2.59909976e+02 5.45302729e+02 5.45302729e+02 + 5.51370561e+02 7.45619248e+02 7.45619248e+02 7.45619248e+02 + 1.17416233e+03 1.36083424e+03 1.36083424e+03 2.58080695e+03] +multiplicity = 3.7504027 2S+1 = 4.0002014 +E1 = -98.57965084997088 Ecoul = 24.20939554779219 +cycle= 2 E= -74.3702553021787 delta_E= -0.156 |g|= 0.15 |ddm|= 0.378 + CPU time for cycle= 2 28.34 sec, wall time 7.15 sec +diis-norm(errvec)=0.212443 +diis-c [-0.03610872 0.11266036 0.88733964] +alpha HOMO (B2u) = -1.33415219203515 LUMO (Ag) = -0.150749956880652 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07923915155161 LUMO = -0.150749956880652 + mo_energy = [-2.14313948e+01 -2.07923915e+00 -1.50749957e-01 6.24357808e-02 + 6.24357808e-02 1.91523506e-01 5.53735045e-01 5.53735045e-01 + 1.27653864e+00 1.36994099e+00 1.36994099e+00 1.36994099e+00 + 1.65199426e+00 1.65199426e+00 3.95520158e+00 3.95520158e+00 + 3.95520158e+00 4.02901727e+00 4.02901727e+00 4.32772736e+00 + 6.67036211e+00 6.67036211e+00 6.67036211e+00 6.67036211e+00 + 9.10733813e+00 9.10733813e+00 9.25573600e+00 9.25573600e+00 + 9.25573600e+00 1.21447949e+01 1.61713236e+01 1.61713236e+01 + 1.61713236e+01 1.61713236e+01 1.99981559e+01 1.99981559e+01 + 2.04586906e+01 2.04586906e+01 2.04586906e+01 3.02777666e+01 + 3.83375630e+01 3.83375630e+01 3.83375630e+01 3.83375630e+01 + 4.36528797e+01 4.36528797e+01 4.55924967e+01 4.55924967e+01 + 4.55924967e+01 6.81967520e+01 9.65832947e+01 9.65832947e+01 + 1.28364937e+02 1.28364937e+02 1.28364937e+02 1.42315639e+02 + 2.11627790e+02 2.11627790e+02 2.84805395e+02 3.56639758e+02 + 3.56639758e+02 3.56639758e+02 4.55299625e+02 4.55299625e+02 + 5.28910111e+02 5.28910111e+02 5.28910111e+02 5.28910111e+02 + 5.60126584e+02 9.78298918e+02 9.78298918e+02 9.87595354e+02 + 9.87595354e+02 9.87595354e+02 1.10679543e+03 2.17390422e+03 + 2.17390422e+03 2.25773994e+03 6.79117509e+03] +alpha-B1g nocc = 0 + mo_energy = [6.24357808e-02 5.53735045e-01 1.36994099e+00 1.36994099e+00 + 1.65199426e+00 3.95520158e+00 3.95520158e+00 4.02901727e+00 + 6.67036211e+00 6.67036211e+00 6.67036211e+00 9.10733813e+00 + 9.25573600e+00 9.25573600e+00 1.61713236e+01 1.61713236e+01 + 1.61713236e+01 1.99981559e+01 2.04586906e+01 2.04586906e+01 + 3.83375630e+01 3.83375630e+01 3.83375630e+01 4.36528797e+01 + 4.55924967e+01 4.55924967e+01 9.65832947e+01 1.28364937e+02 + 1.28364937e+02 2.11627790e+02 3.56639758e+02 3.56639758e+02 + 4.55299625e+02 5.28910111e+02 5.28910111e+02 5.28910111e+02 + 9.78298918e+02 9.87595354e+02 9.87595354e+02 2.17390422e+03] +alpha-B2g nocc = 0 + mo_energy = [6.24357808e-02 5.53735045e-01 1.36994099e+00 1.36994099e+00 + 1.65199426e+00 3.95520158e+00 3.95520158e+00 4.02901727e+00 + 6.67036211e+00 6.67036211e+00 6.67036211e+00 9.10733813e+00 + 9.25573600e+00 9.25573600e+00 1.61713236e+01 1.61713236e+01 + 1.61713236e+01 1.99981559e+01 2.04586906e+01 2.04586906e+01 + 3.83375630e+01 3.83375630e+01 3.83375630e+01 4.36528797e+01 + 4.55924967e+01 4.55924967e+01 9.65832947e+01 1.28364937e+02 + 1.28364937e+02 2.11627790e+02 3.56639758e+02 3.56639758e+02 + 4.55299625e+02 5.28910111e+02 5.28910111e+02 5.28910111e+02 + 9.78298918e+02 9.87595354e+02 9.87595354e+02 2.17390422e+03] +alpha-B3g nocc = 0 + mo_energy = [6.24357808e-02 5.53735045e-01 1.36994099e+00 1.36994099e+00 + 1.65199426e+00 3.95520158e+00 3.95520158e+00 4.02901727e+00 + 6.67036211e+00 6.67036211e+00 6.67036211e+00 9.10733813e+00 + 9.25573600e+00 9.25573600e+00 1.61713236e+01 1.61713236e+01 + 1.61713236e+01 1.99981559e+01 2.04586906e+01 2.04586906e+01 + 3.83375630e+01 3.83375630e+01 3.83375630e+01 4.36528797e+01 + 4.55924967e+01 4.55924967e+01 9.65832947e+01 1.28364937e+02 + 1.28364937e+02 2.11627790e+02 3.56639758e+02 3.56639758e+02 + 4.55299625e+02 5.28910111e+02 5.28910111e+02 5.28910111e+02 + 9.78298918e+02 9.87595354e+02 9.87595354e+02 2.17390422e+03] +alpha-Au nocc = 0 + mo_energy = [4.19090253e-01 1.53739869e+00 3.01331313e+00 3.01331313e+00 + 3.81886672e+00 7.68001158e+00 7.68001158e+00 8.40212945e+00 + 9.60886647e+00 9.60886647e+00 9.60886647e+00 1.76499964e+01 + 1.76499964e+01 1.78192050e+01 2.66915093e+01 2.66915093e+01 + 2.66915093e+01 3.80082775e+01 4.08708651e+01 4.08708651e+01 + 9.12560793e+01 2.24267084e+02 2.25187395e+02 2.25187395e+02 + 5.45812194e+02 7.46130926e+02 7.46130926e+02 1.36136576e+03] +alpha-B1u nocc = 1 HOMO = -1.33415219203522 LUMO = -0.10181263352904 + mo_energy = [-1.33415219e+00 -1.01812634e-01 4.30221655e-02 4.19090253e-01 + 4.19090253e-01 4.87924277e-01 1.53739869e+00 1.53739869e+00 + 1.63482458e+00 3.01331313e+00 3.01331313e+00 3.01331313e+00 + 3.81886672e+00 3.81886672e+00 4.29817671e+00 7.68001158e+00 + 7.68001158e+00 7.68001158e+00 8.40212945e+00 8.40212945e+00 + 9.60886647e+00 9.60886647e+00 9.60886647e+00 9.60886647e+00 + 1.02581739e+01 1.76499964e+01 1.76499964e+01 1.76499964e+01 + 1.78192050e+01 1.78192050e+01 2.36454340e+01 2.66915093e+01 + 2.66915093e+01 2.66915093e+01 2.66915093e+01 3.80082775e+01 + 3.80082775e+01 4.08708651e+01 4.08708651e+01 4.08708651e+01 + 5.39997288e+01 9.12560793e+01 9.12560793e+01 1.20402902e+02 + 2.24267084e+02 2.24267084e+02 2.25187395e+02 2.25187395e+02 + 2.25187395e+02 2.60396039e+02 5.45812194e+02 5.45812194e+02 + 5.51883158e+02 7.46130926e+02 7.46130926e+02 7.46130926e+02 + 1.17469213e+03 1.36136576e+03 1.36136576e+03 2.58134893e+03] +alpha-B2u nocc = 1 HOMO = -1.33415219203515 LUMO = -0.101812633529534 + mo_energy = [-1.33415219e+00 -1.01812634e-01 4.30221655e-02 4.19090253e-01 + 4.19090253e-01 4.87924277e-01 1.53739869e+00 1.53739869e+00 + 1.63482458e+00 3.01331313e+00 3.01331313e+00 3.01331313e+00 + 3.81886672e+00 3.81886672e+00 4.29817671e+00 7.68001158e+00 + 7.68001158e+00 7.68001158e+00 8.40212945e+00 8.40212945e+00 + 9.60886647e+00 9.60886647e+00 9.60886647e+00 9.60886647e+00 + 1.02581739e+01 1.76499964e+01 1.76499964e+01 1.76499964e+01 + 1.78192050e+01 1.78192050e+01 2.36454340e+01 2.66915093e+01 + 2.66915093e+01 2.66915093e+01 2.66915093e+01 3.80082775e+01 + 3.80082775e+01 4.08708651e+01 4.08708651e+01 4.08708651e+01 + 5.39997288e+01 9.12560793e+01 9.12560793e+01 1.20402902e+02 + 2.24267084e+02 2.24267084e+02 2.25187395e+02 2.25187395e+02 + 2.25187395e+02 2.60396039e+02 5.45812194e+02 5.45812194e+02 + 5.51883158e+02 7.46130926e+02 7.46130926e+02 7.46130926e+02 + 1.17469213e+03 1.36136576e+03 1.36136576e+03 2.58134893e+03] +alpha-B3u nocc = 1 HOMO = -1.33415219203524 LUMO = -0.101812633529295 + mo_energy = [-1.33415219e+00 -1.01812634e-01 4.30221655e-02 4.19090253e-01 + 4.19090253e-01 4.87924277e-01 1.53739869e+00 1.53739869e+00 + 1.63482458e+00 3.01331313e+00 3.01331313e+00 3.01331313e+00 + 3.81886672e+00 3.81886672e+00 4.29817671e+00 7.68001158e+00 + 7.68001158e+00 7.68001158e+00 8.40212945e+00 8.40212945e+00 + 9.60886647e+00 9.60886647e+00 9.60886647e+00 9.60886647e+00 + 1.02581739e+01 1.76499964e+01 1.76499964e+01 1.76499964e+01 + 1.78192050e+01 1.78192050e+01 2.36454340e+01 2.66915093e+01 + 2.66915093e+01 2.66915093e+01 2.66915093e+01 3.80082775e+01 + 3.80082775e+01 4.08708651e+01 4.08708651e+01 4.08708651e+01 + 5.39997288e+01 9.12560793e+01 9.12560793e+01 1.20402902e+02 + 2.24267084e+02 2.24267084e+02 2.25187395e+02 2.25187395e+02 + 2.25187395e+02 2.60396039e+02 5.45812194e+02 5.45812194e+02 + 5.51883158e+02 7.46130926e+02 7.46130926e+02 7.46130926e+02 + 1.17469213e+03 1.36136576e+03 1.36136576e+03 2.58134893e+03] +beta-Ag nocc = 2 HOMO = -1.56649612809563 LUMO = -0.1363898422963 + mo_energy = [-2.13062992e+01 -1.56649613e+00 -1.36389842e-01 7.04975716e-02 + 7.04975716e-02 2.24070946e-01 6.02328091e-01 6.02328091e-01 + 1.34817346e+00 1.37488086e+00 1.37488086e+00 1.37488086e+00 + 1.76064245e+00 1.76064245e+00 3.98025722e+00 3.98025722e+00 + 3.98025722e+00 4.16779173e+00 4.16779173e+00 4.42666203e+00 + 6.68181552e+00 6.68181552e+00 6.68181552e+00 6.68181552e+00 + 9.23685951e+00 9.23685951e+00 9.30989841e+00 9.30989841e+00 + 9.30989841e+00 1.22361182e+01 1.62007511e+01 1.62007511e+01 + 1.62007511e+01 1.62007511e+01 2.00973721e+01 2.00973721e+01 + 2.05282345e+01 2.05282345e+01 2.05282345e+01 3.03413015e+01 + 3.83813753e+01 3.83813753e+01 3.83813753e+01 3.83813753e+01 + 4.37173077e+01 4.37173077e+01 4.56533584e+01 4.56533584e+01 + 4.56533584e+01 6.82346365e+01 9.66184884e+01 9.66184884e+01 + 1.28397990e+02 1.28397990e+02 1.28397990e+02 1.42336351e+02 + 2.11644332e+02 2.11644332e+02 2.84815846e+02 3.56651340e+02 + 3.56651340e+02 3.56651340e+02 4.55306553e+02 4.55306553e+02 + 5.28918675e+02 5.28918675e+02 5.28918675e+02 5.28918675e+02 + 5.60131400e+02 9.78301460e+02 9.78301460e+02 9.87598388e+02 + 9.87598388e+02 9.87598388e+02 1.10679740e+03 2.17390494e+03 + 2.17390494e+03 2.25774059e+03 6.79117521e+03] +beta-B1g nocc = 0 + mo_energy = [7.04975716e-02 6.02328091e-01 1.37488086e+00 1.37488086e+00 + 1.76064245e+00 3.98025722e+00 3.98025722e+00 4.16779173e+00 + 6.68181552e+00 6.68181552e+00 6.68181552e+00 9.23685951e+00 + 9.30989841e+00 9.30989841e+00 1.62007511e+01 1.62007511e+01 + 1.62007511e+01 2.00973721e+01 2.05282345e+01 2.05282345e+01 + 3.83813753e+01 3.83813753e+01 3.83813753e+01 4.37173077e+01 + 4.56533584e+01 4.56533584e+01 9.66184884e+01 1.28397990e+02 + 1.28397990e+02 2.11644332e+02 3.56651340e+02 3.56651340e+02 + 4.55306553e+02 5.28918675e+02 5.28918675e+02 5.28918675e+02 + 9.78301460e+02 9.87598388e+02 9.87598388e+02 2.17390494e+03] +beta-B2g nocc = 0 + mo_energy = [7.04975716e-02 6.02328091e-01 1.37488086e+00 1.37488086e+00 + 1.76064245e+00 3.98025722e+00 3.98025722e+00 4.16779173e+00 + 6.68181552e+00 6.68181552e+00 6.68181552e+00 9.23685951e+00 + 9.30989841e+00 9.30989841e+00 1.62007511e+01 1.62007511e+01 + 1.62007511e+01 2.00973721e+01 2.05282345e+01 2.05282345e+01 + 3.83813753e+01 3.83813753e+01 3.83813753e+01 4.37173077e+01 + 4.56533584e+01 4.56533584e+01 9.66184884e+01 1.28397990e+02 + 1.28397990e+02 2.11644332e+02 3.56651340e+02 3.56651340e+02 + 4.55306553e+02 5.28918675e+02 5.28918675e+02 5.28918675e+02 + 9.78301460e+02 9.87598388e+02 9.87598388e+02 2.17390494e+03] +beta-B3g nocc = 0 + mo_energy = [7.04975716e-02 6.02328091e-01 1.37488086e+00 1.37488086e+00 + 1.76064245e+00 3.98025722e+00 3.98025722e+00 4.16779173e+00 + 6.68181552e+00 6.68181552e+00 6.68181552e+00 9.23685951e+00 + 9.30989841e+00 9.30989841e+00 1.62007511e+01 1.62007511e+01 + 1.62007511e+01 2.00973721e+01 2.05282345e+01 2.05282345e+01 + 3.83813753e+01 3.83813753e+01 3.83813753e+01 4.37173077e+01 + 4.56533584e+01 4.56533584e+01 9.66184884e+01 1.28397990e+02 + 1.28397990e+02 2.11644332e+02 3.56651340e+02 3.56651340e+02 + 4.55306553e+02 5.28918675e+02 5.28918675e+02 5.28918675e+02 + 9.78301460e+02 9.87598388e+02 9.87598388e+02 2.17390494e+03] +beta-Au nocc = 0 + mo_energy = [4.22184307e-01 1.55987174e+00 3.02002255e+00 3.02002255e+00 + 3.87747095e+00 7.70492916e+00 7.70492916e+00 8.48907488e+00 + 9.61970025e+00 9.61970025e+00 9.61970025e+00 1.76976235e+01 + 1.76976235e+01 1.79086672e+01 2.67214643e+01 2.67214643e+01 + 2.67214643e+01 3.80790850e+01 4.09256525e+01 4.09256525e+01 + 9.12973170e+01 2.24284623e+02 2.25208907e+02 2.25208907e+02 + 5.45818320e+02 7.46136023e+02 7.46136023e+02 1.36136742e+03] +beta-B1u nocc = 0 + mo_energy = [-3.99101109e-01 -8.81463880e-02 7.63413649e-02 4.22184307e-01 + 4.22184307e-01 5.62952407e-01 1.55987174e+00 1.55987174e+00 + 1.74373426e+00 3.02002255e+00 3.02002255e+00 3.02002255e+00 + 3.87747095e+00 3.87747095e+00 4.41544335e+00 7.70492916e+00 + 7.70492916e+00 7.70492916e+00 8.48907488e+00 8.48907488e+00 + 9.61970025e+00 9.61970025e+00 9.61970025e+00 9.61970025e+00 + 1.03618241e+01 1.76976235e+01 1.76976235e+01 1.76976235e+01 + 1.79086672e+01 1.79086672e+01 2.37227743e+01 2.67214643e+01 + 2.67214643e+01 2.67214643e+01 2.67214643e+01 3.80790850e+01 + 3.80790850e+01 4.09256525e+01 4.09256525e+01 4.09256525e+01 + 5.40475836e+01 9.12973170e+01 9.12973170e+01 1.20428055e+02 + 2.24284623e+02 2.24284623e+02 2.25208907e+02 2.25208907e+02 + 2.25208907e+02 2.60407768e+02 5.45818320e+02 5.45818320e+02 + 5.51888070e+02 7.46136023e+02 7.46136023e+02 7.46136023e+02 + 1.17469392e+03 1.36136742e+03 1.36136742e+03 2.58134943e+03] +beta-B2u nocc = 0 + mo_energy = [-3.99101109e-01 -8.81463880e-02 7.63413649e-02 4.22184307e-01 + 4.22184307e-01 5.62952407e-01 1.55987174e+00 1.55987174e+00 + 1.74373426e+00 3.02002255e+00 3.02002255e+00 3.02002255e+00 + 3.87747095e+00 3.87747095e+00 4.41544335e+00 7.70492916e+00 + 7.70492916e+00 7.70492916e+00 8.48907488e+00 8.48907488e+00 + 9.61970025e+00 9.61970025e+00 9.61970025e+00 9.61970025e+00 + 1.03618241e+01 1.76976235e+01 1.76976235e+01 1.76976235e+01 + 1.79086672e+01 1.79086672e+01 2.37227743e+01 2.67214643e+01 + 2.67214643e+01 2.67214643e+01 2.67214643e+01 3.80790850e+01 + 3.80790850e+01 4.09256525e+01 4.09256525e+01 4.09256525e+01 + 5.40475836e+01 9.12973170e+01 9.12973170e+01 1.20428055e+02 + 2.24284623e+02 2.24284623e+02 2.25208907e+02 2.25208907e+02 + 2.25208907e+02 2.60407768e+02 5.45818320e+02 5.45818320e+02 + 5.51888070e+02 7.46136023e+02 7.46136023e+02 7.46136023e+02 + 1.17469392e+03 1.36136742e+03 1.36136742e+03 2.58134943e+03] +beta-B3u nocc = 0 + mo_energy = [-3.99101109e-01 -8.81463880e-02 7.63413649e-02 4.22184307e-01 + 4.22184307e-01 5.62952407e-01 1.55987174e+00 1.55987174e+00 + 1.74373426e+00 3.02002255e+00 3.02002255e+00 3.02002255e+00 + 3.87747095e+00 3.87747095e+00 4.41544335e+00 7.70492916e+00 + 7.70492916e+00 7.70492916e+00 8.48907488e+00 8.48907488e+00 + 9.61970025e+00 9.61970025e+00 9.61970025e+00 9.61970025e+00 + 1.03618241e+01 1.76976235e+01 1.76976235e+01 1.76976235e+01 + 1.79086672e+01 1.79086672e+01 2.37227743e+01 2.67214643e+01 + 2.67214643e+01 2.67214643e+01 2.67214643e+01 3.80790850e+01 + 3.80790850e+01 4.09256525e+01 4.09256525e+01 4.09256525e+01 + 5.40475836e+01 9.12973170e+01 9.12973170e+01 1.20428055e+02 + 2.24284623e+02 2.24284623e+02 2.25208907e+02 2.25208907e+02 + 2.25208907e+02 2.60407768e+02 5.45818320e+02 5.45818320e+02 + 5.51888070e+02 7.46136023e+02 7.46136023e+02 7.46136023e+02 + 1.17469392e+03 1.36136742e+03 1.36136742e+03 2.58134943e+03] +multiplicity = 3.7526559 2S+1 = 4.0013277 +E1 = -98.4465231709591 Ecoul = 24.07024187168252 +cycle= 3 E= -74.3762812992766 delta_E= -0.00603 |g|= 0.0347 |ddm|= 0.113 + CPU time for cycle= 3 28.27 sec, wall time 7.12 sec +diis-norm(errvec)=0.0490188 +diis-c [-9.64676031e-04 -3.45722803e-02 -2.17075404e-01 1.25164768e+00] +alpha HOMO (B2u) = -1.32862552900409 LUMO (Ag) = -0.147620170260943 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.06913646571375 LUMO = -0.147620170260943 + mo_energy = [-2.14079837e+01 -2.06913647e+00 -1.47620170e-01 6.48195119e-02 + 6.48195119e-02 1.95963752e-01 5.60713914e-01 5.60713914e-01 + 1.28431499e+00 1.37271823e+00 1.37271823e+00 1.37271823e+00 + 1.65992488e+00 1.65992488e+00 3.96425656e+00 3.96425656e+00 + 3.96425656e+00 4.04046417e+00 4.04046417e+00 4.34183647e+00 + 6.67873123e+00 6.67873123e+00 6.67873123e+00 6.67873123e+00 + 9.12546263e+00 9.12546263e+00 9.27210206e+00 9.27210206e+00 + 9.27210206e+00 1.21658255e+01 1.61891075e+01 1.61891075e+01 + 1.61891075e+01 1.61891075e+01 2.00219814e+01 2.00219814e+01 + 2.04816500e+01 2.04816500e+01 2.04816500e+01 3.03027799e+01 + 3.83632492e+01 3.83632492e+01 3.83632492e+01 3.83632492e+01 + 4.36797718e+01 4.36797718e+01 4.56199945e+01 4.56199945e+01 + 4.56199945e+01 6.82226732e+01 9.66103643e+01 9.66103643e+01 + 1.28393797e+02 1.28393797e+02 1.28393797e+02 1.42340411e+02 + 2.11652421e+02 2.11652421e+02 2.84827506e+02 3.56664515e+02 + 3.56664515e+02 3.56664515e+02 4.55319989e+02 4.55319989e+02 + 5.28935701e+02 5.28935701e+02 5.28935701e+02 5.28935701e+02 + 5.60144903e+02 9.78314067e+02 9.78314067e+02 9.87612420e+02 + 9.87612420e+02 9.87612420e+02 1.10680931e+03 2.17391380e+03 + 2.17391380e+03 2.25774904e+03 6.79117972e+03] +alpha-B1g nocc = 0 + mo_energy = [6.48195119e-02 5.60713914e-01 1.37271823e+00 1.37271823e+00 + 1.65992488e+00 3.96425656e+00 3.96425656e+00 4.04046417e+00 + 6.67873123e+00 6.67873123e+00 6.67873123e+00 9.12546263e+00 + 9.27210206e+00 9.27210206e+00 1.61891075e+01 1.61891075e+01 + 1.61891075e+01 2.00219814e+01 2.04816500e+01 2.04816500e+01 + 3.83632492e+01 3.83632492e+01 3.83632492e+01 4.36797718e+01 + 4.56199945e+01 4.56199945e+01 9.66103643e+01 1.28393797e+02 + 1.28393797e+02 2.11652421e+02 3.56664515e+02 3.56664515e+02 + 4.55319989e+02 5.28935701e+02 5.28935701e+02 5.28935701e+02 + 9.78314067e+02 9.87612420e+02 9.87612420e+02 2.17391380e+03] +alpha-B2g nocc = 0 + mo_energy = [6.48195119e-02 5.60713914e-01 1.37271823e+00 1.37271823e+00 + 1.65992488e+00 3.96425656e+00 3.96425656e+00 4.04046417e+00 + 6.67873123e+00 6.67873123e+00 6.67873123e+00 9.12546263e+00 + 9.27210206e+00 9.27210206e+00 1.61891075e+01 1.61891075e+01 + 1.61891075e+01 2.00219814e+01 2.04816500e+01 2.04816500e+01 + 3.83632492e+01 3.83632492e+01 3.83632492e+01 4.36797718e+01 + 4.56199945e+01 4.56199945e+01 9.66103643e+01 1.28393797e+02 + 1.28393797e+02 2.11652421e+02 3.56664515e+02 3.56664515e+02 + 4.55319989e+02 5.28935701e+02 5.28935701e+02 5.28935701e+02 + 9.78314067e+02 9.87612420e+02 9.87612420e+02 2.17391380e+03] +alpha-B3g nocc = 0 + mo_energy = [6.48195119e-02 5.60713914e-01 1.37271823e+00 1.37271823e+00 + 1.65992488e+00 3.96425656e+00 3.96425656e+00 4.04046417e+00 + 6.67873123e+00 6.67873123e+00 6.67873123e+00 9.12546263e+00 + 9.27210206e+00 9.27210206e+00 1.61891075e+01 1.61891075e+01 + 1.61891075e+01 2.00219814e+01 2.04816500e+01 2.04816500e+01 + 3.83632492e+01 3.83632492e+01 3.83632492e+01 4.36797718e+01 + 4.56199945e+01 4.56199945e+01 9.66103643e+01 1.28393797e+02 + 1.28393797e+02 2.11652421e+02 3.56664515e+02 3.56664515e+02 + 4.55319989e+02 5.28935701e+02 5.28935701e+02 5.28935701e+02 + 9.78314067e+02 9.87612420e+02 9.87612420e+02 2.17391380e+03] +alpha-Au nocc = 0 + mo_energy = [4.20597345e-01 1.54350692e+00 3.01772926e+00 3.01772926e+00 + 3.82979474e+00 7.69212598e+00 7.69212598e+00 8.41859778e+00 + 9.61847894e+00 9.61847894e+00 9.61847894e+00 1.76706597e+01 + 1.76706597e+01 1.78416363e+01 2.67131530e+01 2.67131530e+01 + 2.67131530e+01 3.80350952e+01 4.08975967e+01 4.08975967e+01 + 9.12843842e+01 2.24292777e+02 2.25215822e+02 2.25215822e+02 + 5.45832304e+02 7.46152165e+02 7.46152165e+02 1.36137886e+03] +alpha-B1u nocc = 1 HOMO = -1.32862552900441 LUMO = -0.10094424196727 + mo_energy = [-1.32862553e+00 -1.00944242e-01 4.47108472e-02 4.20597345e-01 + 4.20597345e-01 4.91788735e-01 1.54350692e+00 1.54350692e+00 + 1.64243758e+00 3.01772926e+00 3.01772926e+00 3.01772926e+00 + 3.82979474e+00 3.82979474e+00 4.31137044e+00 7.69212598e+00 + 7.69212598e+00 7.69212598e+00 8.41859778e+00 8.41859778e+00 + 9.61847894e+00 9.61847894e+00 9.61847894e+00 9.61847894e+00 + 1.02775776e+01 1.76706597e+01 1.76706597e+01 1.76706597e+01 + 1.78416363e+01 1.78416363e+01 2.36696167e+01 2.67131530e+01 + 2.67131530e+01 2.67131530e+01 2.67131530e+01 3.80350952e+01 + 3.80350952e+01 4.08975967e+01 4.08975967e+01 4.08975967e+01 + 5.40257933e+01 9.12843842e+01 9.12843842e+01 1.20428011e+02 + 2.24292777e+02 2.24292777e+02 2.25215822e+02 2.25215822e+02 + 2.25215822e+02 2.60418140e+02 5.45832304e+02 5.45832304e+02 + 5.51900958e+02 7.46152165e+02 7.46152165e+02 7.46152165e+02 + 1.17470507e+03 1.36137886e+03 1.36137886e+03 2.58135696e+03] +alpha-B2u nocc = 1 HOMO = -1.32862552900409 LUMO = -0.100944241967315 + mo_energy = [-1.32862553e+00 -1.00944242e-01 4.47108472e-02 4.20597345e-01 + 4.20597345e-01 4.91788735e-01 1.54350692e+00 1.54350692e+00 + 1.64243758e+00 3.01772926e+00 3.01772926e+00 3.01772926e+00 + 3.82979474e+00 3.82979474e+00 4.31137044e+00 7.69212598e+00 + 7.69212598e+00 7.69212598e+00 8.41859778e+00 8.41859778e+00 + 9.61847894e+00 9.61847894e+00 9.61847894e+00 9.61847894e+00 + 1.02775776e+01 1.76706597e+01 1.76706597e+01 1.76706597e+01 + 1.78416363e+01 1.78416363e+01 2.36696167e+01 2.67131530e+01 + 2.67131530e+01 2.67131530e+01 2.67131530e+01 3.80350952e+01 + 3.80350952e+01 4.08975967e+01 4.08975967e+01 4.08975967e+01 + 5.40257933e+01 9.12843842e+01 9.12843842e+01 1.20428011e+02 + 2.24292777e+02 2.24292777e+02 2.25215822e+02 2.25215822e+02 + 2.25215822e+02 2.60418140e+02 5.45832304e+02 5.45832304e+02 + 5.51900958e+02 7.46152165e+02 7.46152165e+02 7.46152165e+02 + 1.17470507e+03 1.36137886e+03 1.36137886e+03 2.58135696e+03] +alpha-B3u nocc = 1 HOMO = -1.32862552900454 LUMO = -0.10094424196762 + mo_energy = [-1.32862553e+00 -1.00944242e-01 4.47108472e-02 4.20597345e-01 + 4.20597345e-01 4.91788735e-01 1.54350692e+00 1.54350692e+00 + 1.64243758e+00 3.01772926e+00 3.01772926e+00 3.01772926e+00 + 3.82979474e+00 3.82979474e+00 4.31137044e+00 7.69212598e+00 + 7.69212598e+00 7.69212598e+00 8.41859778e+00 8.41859778e+00 + 9.61847894e+00 9.61847894e+00 9.61847894e+00 9.61847894e+00 + 1.02775776e+01 1.76706597e+01 1.76706597e+01 1.76706597e+01 + 1.78416363e+01 1.78416363e+01 2.36696167e+01 2.67131530e+01 + 2.67131530e+01 2.67131530e+01 2.67131530e+01 3.80350952e+01 + 3.80350952e+01 4.08975967e+01 4.08975967e+01 4.08975967e+01 + 5.40257933e+01 9.12843842e+01 9.12843842e+01 1.20428011e+02 + 2.24292777e+02 2.24292777e+02 2.25215822e+02 2.25215822e+02 + 2.25215822e+02 2.60418140e+02 5.45832304e+02 5.45832304e+02 + 5.51900958e+02 7.46152165e+02 7.46152165e+02 7.46152165e+02 + 1.17470507e+03 1.36137886e+03 1.36137886e+03 2.58135696e+03] +beta-Ag nocc = 2 HOMO = -1.53315301215525 LUMO = -0.134538524912608 + mo_energy = [-2.12785589e+01 -1.53315301e+00 -1.34538525e-01 7.09378891e-02 + 7.09378891e-02 2.29068917e-01 6.05413485e-01 6.05413485e-01 + 1.36060297e+00 1.37635643e+00 1.37635643e+00 1.37635643e+00 + 1.77018733e+00 1.77018733e+00 3.98796264e+00 3.98796264e+00 + 3.98796264e+00 4.18547050e+00 4.18547050e+00 4.44746036e+00 + 6.68911940e+00 6.68911940e+00 6.68911940e+00 6.68911940e+00 + 9.26072423e+00 9.26072423e+00 9.32775377e+00 9.32775377e+00 + 9.32775377e+00 1.22626988e+01 1.62191075e+01 1.62191075e+01 + 1.62191075e+01 1.62191075e+01 2.01249663e+01 2.01249663e+01 + 2.05545775e+01 2.05545775e+01 2.05545775e+01 3.03698763e+01 + 3.84092236e+01 3.84092236e+01 3.84092236e+01 3.84092236e+01 + 4.37463506e+01 4.37463506e+01 4.56834818e+01 4.56834818e+01 + 4.56834818e+01 6.82626172e+01 9.66466711e+01 9.66466711e+01 + 1.28427752e+02 1.28427752e+02 1.28427752e+02 1.42362307e+02 + 2.11669578e+02 2.11669578e+02 2.84838680e+02 3.56676390e+02 + 3.56676390e+02 3.56676390e+02 4.55327322e+02 4.55327322e+02 + 5.28944429e+02 5.28944429e+02 5.28944429e+02 5.28944429e+02 + 5.60150199e+02 9.78316907e+02 9.78316907e+02 9.87615657e+02 + 9.87615657e+02 9.87615657e+02 1.10681162e+03 2.17391475e+03 + 2.17391475e+03 2.25774993e+03 6.79117998e+03] +beta-B1g nocc = 0 + mo_energy = [7.09378891e-02 6.05413485e-01 1.37635643e+00 1.37635643e+00 + 1.77018733e+00 3.98796264e+00 3.98796264e+00 4.18547050e+00 + 6.68911940e+00 6.68911940e+00 6.68911940e+00 9.26072423e+00 + 9.32775377e+00 9.32775377e+00 1.62191075e+01 1.62191075e+01 + 1.62191075e+01 2.01249663e+01 2.05545775e+01 2.05545775e+01 + 3.84092236e+01 3.84092236e+01 3.84092236e+01 4.37463506e+01 + 4.56834818e+01 4.56834818e+01 9.66466711e+01 1.28427752e+02 + 1.28427752e+02 2.11669578e+02 3.56676390e+02 3.56676390e+02 + 4.55327322e+02 5.28944429e+02 5.28944429e+02 5.28944429e+02 + 9.78316907e+02 9.87615657e+02 9.87615657e+02 2.17391475e+03] +beta-B2g nocc = 0 + mo_energy = [7.09378891e-02 6.05413485e-01 1.37635643e+00 1.37635643e+00 + 1.77018733e+00 3.98796264e+00 3.98796264e+00 4.18547050e+00 + 6.68911940e+00 6.68911940e+00 6.68911940e+00 9.26072423e+00 + 9.32775377e+00 9.32775377e+00 1.62191075e+01 1.62191075e+01 + 1.62191075e+01 2.01249663e+01 2.05545775e+01 2.05545775e+01 + 3.84092236e+01 3.84092236e+01 3.84092236e+01 4.37463506e+01 + 4.56834818e+01 4.56834818e+01 9.66466711e+01 1.28427752e+02 + 1.28427752e+02 2.11669578e+02 3.56676390e+02 3.56676390e+02 + 4.55327322e+02 5.28944429e+02 5.28944429e+02 5.28944429e+02 + 9.78316907e+02 9.87615657e+02 9.87615657e+02 2.17391475e+03] +beta-B3g nocc = 0 + mo_energy = [7.09378891e-02 6.05413485e-01 1.37635643e+00 1.37635643e+00 + 1.77018733e+00 3.98796264e+00 3.98796264e+00 4.18547050e+00 + 6.68911940e+00 6.68911940e+00 6.68911940e+00 9.26072423e+00 + 9.32775377e+00 9.32775377e+00 1.62191075e+01 1.62191075e+01 + 1.62191075e+01 2.01249663e+01 2.05545775e+01 2.05545775e+01 + 3.84092236e+01 3.84092236e+01 3.84092236e+01 4.37463506e+01 + 4.56834818e+01 4.56834818e+01 9.66466711e+01 1.28427752e+02 + 1.28427752e+02 2.11669578e+02 3.56676390e+02 3.56676390e+02 + 4.55327322e+02 5.28944429e+02 5.28944429e+02 5.28944429e+02 + 9.78316907e+02 9.87615657e+02 9.87615657e+02 2.17391475e+03] +beta-Au nocc = 0 + mo_energy = [4.22668995e-01 1.56359961e+00 3.02315452e+00 3.02315452e+00 + 3.88862464e+00 7.71652729e+00 7.71652729e+00 8.50921321e+00 + 9.62855473e+00 9.62855473e+00 9.62855473e+00 1.77201861e+01 + 1.77201861e+01 1.79353085e+01 2.67441608e+01 2.67441608e+01 + 2.67441608e+01 3.81086833e+01 4.09550383e+01 4.09550383e+01 + 9.13268003e+01 2.24310796e+02 2.25237822e+02 2.25237822e+02 + 5.45838729e+02 7.46157427e+02 7.46157427e+02 1.36138075e+03] +beta-B1u nocc = 0 + mo_energy = [-3.81171470e-01 -8.69621591e-02 7.94157231e-02 4.22668995e-01 + 4.22668995e-01 5.69572817e-01 1.56359961e+00 1.56359961e+00 + 1.75463663e+00 3.02315452e+00 3.02315452e+00 3.02315452e+00 + 3.88862464e+00 3.88862464e+00 4.43213594e+00 7.71652729e+00 + 7.71652729e+00 7.71652729e+00 8.50921321e+00 8.50921321e+00 + 9.62855473e+00 9.62855473e+00 9.62855473e+00 9.62855473e+00 + 1.03850643e+01 1.77201861e+01 1.77201861e+01 1.77201861e+01 + 1.79353085e+01 1.79353085e+01 2.37502448e+01 2.67441608e+01 + 2.67441608e+01 2.67441608e+01 2.67441608e+01 3.81086833e+01 + 3.81086833e+01 4.09550383e+01 4.09550383e+01 4.09550383e+01 + 5.40757729e+01 9.13268003e+01 9.13268003e+01 1.20454377e+02 + 2.24310796e+02 2.24310796e+02 2.25237822e+02 2.25237822e+02 + 2.25237822e+02 2.60430592e+02 5.45838729e+02 5.45838729e+02 + 5.51906346e+02 7.46157427e+02 7.46157427e+02 7.46157427e+02 + 1.17470719e+03 1.36138075e+03 1.36138075e+03 2.58135769e+03] +beta-B2u nocc = 0 + mo_energy = [-3.81171470e-01 -8.69621591e-02 7.94157231e-02 4.22668995e-01 + 4.22668995e-01 5.69572817e-01 1.56359961e+00 1.56359961e+00 + 1.75463663e+00 3.02315452e+00 3.02315452e+00 3.02315452e+00 + 3.88862464e+00 3.88862464e+00 4.43213594e+00 7.71652729e+00 + 7.71652729e+00 7.71652729e+00 8.50921321e+00 8.50921321e+00 + 9.62855473e+00 9.62855473e+00 9.62855473e+00 9.62855473e+00 + 1.03850643e+01 1.77201861e+01 1.77201861e+01 1.77201861e+01 + 1.79353085e+01 1.79353085e+01 2.37502448e+01 2.67441608e+01 + 2.67441608e+01 2.67441608e+01 2.67441608e+01 3.81086833e+01 + 3.81086833e+01 4.09550383e+01 4.09550383e+01 4.09550383e+01 + 5.40757729e+01 9.13268003e+01 9.13268003e+01 1.20454377e+02 + 2.24310796e+02 2.24310796e+02 2.25237822e+02 2.25237822e+02 + 2.25237822e+02 2.60430592e+02 5.45838729e+02 5.45838729e+02 + 5.51906346e+02 7.46157427e+02 7.46157427e+02 7.46157427e+02 + 1.17470719e+03 1.36138075e+03 1.36138075e+03 2.58135769e+03] +beta-B3u nocc = 0 + mo_energy = [-3.81171470e-01 -8.69621591e-02 7.94157231e-02 4.22668995e-01 + 4.22668995e-01 5.69572817e-01 1.56359961e+00 1.56359961e+00 + 1.75463663e+00 3.02315452e+00 3.02315452e+00 3.02315452e+00 + 3.88862464e+00 3.88862464e+00 4.43213594e+00 7.71652729e+00 + 7.71652729e+00 7.71652729e+00 8.50921321e+00 8.50921321e+00 + 9.62855473e+00 9.62855473e+00 9.62855473e+00 9.62855473e+00 + 1.03850643e+01 1.77201861e+01 1.77201861e+01 1.77201861e+01 + 1.79353085e+01 1.79353085e+01 2.37502448e+01 2.67441608e+01 + 2.67441608e+01 2.67441608e+01 2.67441608e+01 3.81086833e+01 + 3.81086833e+01 4.09550383e+01 4.09550383e+01 4.09550383e+01 + 5.40757729e+01 9.13268003e+01 9.13268003e+01 1.20454377e+02 + 2.24310796e+02 2.24310796e+02 2.25237822e+02 2.25237822e+02 + 2.25237822e+02 2.60430592e+02 5.45838729e+02 5.45838729e+02 + 5.51906346e+02 7.46157427e+02 7.46157427e+02 7.46157427e+02 + 1.17470719e+03 1.36138075e+03 1.36138075e+03 2.58135769e+03] +multiplicity = 3.7548511 2S+1 = 4.0024248 +E1 = -98.46411340715727 Ecoul = 24.087013143357847 +cycle= 4 E= -74.3771002637994 delta_E= -0.000819 |g|= 0.00672 |ddm|= 0.0422 + CPU time for cycle= 4 28.22 sec, wall time 7.11 sec +diis-norm(errvec)=0.00949744 +diis-c [-2.47182907e-05 2.09759696e-03 4.23864699e-02 -3.30062720e-01 + 1.28557865e+00] +alpha HOMO (B1u) = -1.33064748028499 LUMO (Ag) = -0.147820594777672 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07134065299899 LUMO = -0.147820594777672 + mo_energy = [-2.14107386e+01 -2.07134065e+00 -1.47820595e-01 6.47900237e-02 + 6.47900237e-02 1.95667991e-01 5.60680869e-01 5.60680869e-01 + 1.28355073e+00 1.37261619e+00 1.37261619e+00 1.37261619e+00 + 1.65929193e+00 1.65929193e+00 3.96380334e+00 3.96380334e+00 + 3.96380334e+00 4.03897932e+00 4.03897932e+00 4.34029376e+00 + 6.67827106e+00 6.67827106e+00 6.67827106e+00 6.67827106e+00 + 9.12341307e+00 9.12341307e+00 9.27075109e+00 9.27075109e+00 + 9.27075109e+00 1.21636969e+01 1.61877214e+01 1.61877214e+01 + 1.61877214e+01 1.61877214e+01 2.00197955e+01 2.00197955e+01 + 2.04794565e+01 2.04794565e+01 2.04794565e+01 3.03005569e+01 + 3.83609561e+01 3.83609561e+01 3.83609561e+01 3.83609561e+01 + 4.36778305e+01 4.36778305e+01 4.56177667e+01 4.56177667e+01 + 4.56177667e+01 6.82206900e+01 9.66087983e+01 9.66087983e+01 + 1.28392313e+02 1.28392313e+02 1.28392313e+02 1.42338746e+02 + 2.11651113e+02 2.11651113e+02 2.84826092e+02 3.56663418e+02 + 3.56663418e+02 3.56663418e+02 4.55318794e+02 4.55318794e+02 + 5.28934683e+02 5.28934683e+02 5.28934683e+02 5.28934683e+02 + 5.60143631e+02 9.78312897e+02 9.78312897e+02 9.87611334e+02 + 9.87611334e+02 9.87611334e+02 1.10680810e+03 2.17391262e+03 + 2.17391262e+03 2.25774783e+03 6.79117852e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47900237e-02 5.60680869e-01 1.37261619e+00 1.37261619e+00 + 1.65929193e+00 3.96380334e+00 3.96380334e+00 4.03897932e+00 + 6.67827106e+00 6.67827106e+00 6.67827106e+00 9.12341307e+00 + 9.27075109e+00 9.27075109e+00 1.61877214e+01 1.61877214e+01 + 1.61877214e+01 2.00197955e+01 2.04794565e+01 2.04794565e+01 + 3.83609561e+01 3.83609561e+01 3.83609561e+01 4.36778305e+01 + 4.56177667e+01 4.56177667e+01 9.66087983e+01 1.28392313e+02 + 1.28392313e+02 2.11651113e+02 3.56663418e+02 3.56663418e+02 + 4.55318794e+02 5.28934683e+02 5.28934683e+02 5.28934683e+02 + 9.78312897e+02 9.87611334e+02 9.87611334e+02 2.17391262e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47900237e-02 5.60680869e-01 1.37261619e+00 1.37261619e+00 + 1.65929193e+00 3.96380334e+00 3.96380334e+00 4.03897932e+00 + 6.67827106e+00 6.67827106e+00 6.67827106e+00 9.12341307e+00 + 9.27075109e+00 9.27075109e+00 1.61877214e+01 1.61877214e+01 + 1.61877214e+01 2.00197955e+01 2.04794565e+01 2.04794565e+01 + 3.83609561e+01 3.83609561e+01 3.83609561e+01 4.36778305e+01 + 4.56177667e+01 4.56177667e+01 9.66087983e+01 1.28392313e+02 + 1.28392313e+02 2.11651113e+02 3.56663418e+02 3.56663418e+02 + 4.55318794e+02 5.28934683e+02 5.28934683e+02 5.28934683e+02 + 9.78312897e+02 9.87611334e+02 9.87611334e+02 2.17391262e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47900237e-02 5.60680869e-01 1.37261619e+00 1.37261619e+00 + 1.65929193e+00 3.96380334e+00 3.96380334e+00 4.03897932e+00 + 6.67827106e+00 6.67827106e+00 6.67827106e+00 9.12341307e+00 + 9.27075109e+00 9.27075109e+00 1.61877214e+01 1.61877214e+01 + 1.61877214e+01 2.00197955e+01 2.04794565e+01 2.04794565e+01 + 3.83609561e+01 3.83609561e+01 3.83609561e+01 4.36778305e+01 + 4.56177667e+01 4.56177667e+01 9.66087983e+01 1.28392313e+02 + 1.28392313e+02 2.11651113e+02 3.56663418e+02 3.56663418e+02 + 4.55318794e+02 5.28934683e+02 5.28934683e+02 5.28934683e+02 + 9.78312897e+02 9.87611334e+02 9.87611334e+02 2.17391262e+03] +alpha-Au nocc = 0 + mo_energy = [4.20546506e-01 1.54334722e+00 3.01753406e+00 3.01753406e+00 + 3.82905964e+00 7.69135013e+00 7.69135013e+00 8.41697311e+00 + 9.61789609e+00 9.61789609e+00 9.61789609e+00 1.76688451e+01 + 1.76688451e+01 1.78394202e+01 2.67113454e+01 2.67113454e+01 + 2.67113454e+01 3.80329369e+01 4.08952562e+01 4.08952562e+01 + 9.12827820e+01 2.24291561e+02 2.25214588e+02 2.25214588e+02 + 5.45831183e+02 7.46151140e+02 7.46151140e+02 1.36137771e+03] +alpha-B1u nocc = 1 HOMO = -1.33064748028499 LUMO = -0.101109553758913 + mo_energy = [-1.33064748e+00 -1.01109554e-01 4.44128682e-02 4.20546506e-01 + 4.20546506e-01 4.91216954e-01 1.54334722e+00 1.54334722e+00 + 1.64148867e+00 3.01753406e+00 3.01753406e+00 3.01753406e+00 + 3.82905964e+00 3.82905964e+00 4.30993360e+00 7.69135013e+00 + 7.69135013e+00 7.69135013e+00 8.41697311e+00 8.41697311e+00 + 9.61789609e+00 9.61789609e+00 9.61789609e+00 9.61789609e+00 + 1.02757192e+01 1.76688451e+01 1.76688451e+01 1.76688451e+01 + 1.78394202e+01 1.78394202e+01 2.36675897e+01 2.67113454e+01 + 2.67113454e+01 2.67113454e+01 2.67113454e+01 3.80329369e+01 + 3.80329369e+01 4.08952562e+01 4.08952562e+01 4.08952562e+01 + 5.40239201e+01 9.12827820e+01 9.12827820e+01 1.20426418e+02 + 2.24291561e+02 2.24291561e+02 2.25214588e+02 2.25214588e+02 + 2.25214588e+02 2.60416769e+02 5.45831183e+02 5.45831183e+02 + 5.51899705e+02 7.46151140e+02 7.46151140e+02 7.46151140e+02 + 1.17470386e+03 1.36137771e+03 1.36137771e+03 2.58135575e+03] +alpha-B2u nocc = 1 HOMO = -1.33064748028525 LUMO = -0.101109553758863 + mo_energy = [-1.33064748e+00 -1.01109554e-01 4.44128682e-02 4.20546506e-01 + 4.20546506e-01 4.91216954e-01 1.54334722e+00 1.54334722e+00 + 1.64148867e+00 3.01753406e+00 3.01753406e+00 3.01753406e+00 + 3.82905964e+00 3.82905964e+00 4.30993360e+00 7.69135013e+00 + 7.69135013e+00 7.69135013e+00 8.41697311e+00 8.41697311e+00 + 9.61789609e+00 9.61789609e+00 9.61789609e+00 9.61789609e+00 + 1.02757192e+01 1.76688451e+01 1.76688451e+01 1.76688451e+01 + 1.78394202e+01 1.78394202e+01 2.36675897e+01 2.67113454e+01 + 2.67113454e+01 2.67113454e+01 2.67113454e+01 3.80329369e+01 + 3.80329369e+01 4.08952562e+01 4.08952562e+01 4.08952562e+01 + 5.40239201e+01 9.12827820e+01 9.12827820e+01 1.20426418e+02 + 2.24291561e+02 2.24291561e+02 2.25214588e+02 2.25214588e+02 + 2.25214588e+02 2.60416769e+02 5.45831183e+02 5.45831183e+02 + 5.51899705e+02 7.46151140e+02 7.46151140e+02 7.46151140e+02 + 1.17470386e+03 1.36137771e+03 1.36137771e+03 2.58135575e+03] +alpha-B3u nocc = 1 HOMO = -1.33064748028506 LUMO = -0.101109553758827 + mo_energy = [-1.33064748e+00 -1.01109554e-01 4.44128682e-02 4.20546506e-01 + 4.20546506e-01 4.91216954e-01 1.54334722e+00 1.54334722e+00 + 1.64148867e+00 3.01753406e+00 3.01753406e+00 3.01753406e+00 + 3.82905964e+00 3.82905964e+00 4.30993360e+00 7.69135013e+00 + 7.69135013e+00 7.69135013e+00 8.41697311e+00 8.41697311e+00 + 9.61789609e+00 9.61789609e+00 9.61789609e+00 9.61789609e+00 + 1.02757192e+01 1.76688451e+01 1.76688451e+01 1.76688451e+01 + 1.78394202e+01 1.78394202e+01 2.36675897e+01 2.67113454e+01 + 2.67113454e+01 2.67113454e+01 2.67113454e+01 3.80329369e+01 + 3.80329369e+01 4.08952562e+01 4.08952562e+01 4.08952562e+01 + 5.40239201e+01 9.12827820e+01 9.12827820e+01 1.20426418e+02 + 2.24291561e+02 2.24291561e+02 2.25214588e+02 2.25214588e+02 + 2.25214588e+02 2.60416769e+02 5.45831183e+02 5.45831183e+02 + 5.51899705e+02 7.46151140e+02 7.46151140e+02 7.46151140e+02 + 1.17470386e+03 1.36137771e+03 1.36137771e+03 2.58135575e+03] +beta-Ag nocc = 2 HOMO = -1.530860557796 LUMO = -0.134423211657815 + mo_energy = [-2.12783607e+01 -1.53086056e+00 -1.34423212e-01 7.08156873e-02 + 7.08156873e-02 2.29317045e-01 6.04811516e-01 6.04811516e-01 + 1.36086348e+00 1.37614598e+00 1.37614598e+00 1.37614598e+00 + 1.76932717e+00 1.76932717e+00 3.98718208e+00 3.98718208e+00 + 3.98718208e+00 4.18464632e+00 4.18464632e+00 4.44727548e+00 + 6.68845362e+00 6.68845362e+00 6.68845362e+00 6.68845362e+00 + 9.25958504e+00 9.25958504e+00 9.32641679e+00 9.32641679e+00 + 9.32641679e+00 1.22619209e+01 1.62176750e+01 1.62176750e+01 + 1.62176750e+01 1.62176750e+01 2.01234969e+01 2.01234969e+01 + 2.05528635e+01 2.05528635e+01 2.05528635e+01 3.03687775e+01 + 3.84072426e+01 3.84072426e+01 3.84072426e+01 3.84072426e+01 + 4.37448732e+01 4.37448732e+01 4.56817560e+01 4.56817560e+01 + 4.56817560e+01 6.82615075e+01 9.66454410e+01 9.66454410e+01 + 1.28426481e+02 1.28426481e+02 1.28426481e+02 1.42361315e+02 + 2.11668585e+02 2.11668585e+02 2.84837791e+02 3.56675431e+02 + 3.56675431e+02 3.56675431e+02 4.55326434e+02 4.55326434e+02 + 5.28943483e+02 5.28943483e+02 5.28943483e+02 5.28943483e+02 + 5.60149341e+02 9.78316011e+02 9.78316011e+02 9.87614749e+02 + 9.87614749e+02 9.87614749e+02 1.10681073e+03 2.17391378e+03 + 2.17391378e+03 2.25774897e+03 6.79117893e+03] +beta-B1g nocc = 0 + mo_energy = [7.08156873e-02 6.04811516e-01 1.37614598e+00 1.37614598e+00 + 1.76932717e+00 3.98718208e+00 3.98718208e+00 4.18464632e+00 + 6.68845362e+00 6.68845362e+00 6.68845362e+00 9.25958504e+00 + 9.32641679e+00 9.32641679e+00 1.62176750e+01 1.62176750e+01 + 1.62176750e+01 2.01234969e+01 2.05528635e+01 2.05528635e+01 + 3.84072426e+01 3.84072426e+01 3.84072426e+01 4.37448732e+01 + 4.56817560e+01 4.56817560e+01 9.66454410e+01 1.28426481e+02 + 1.28426481e+02 2.11668585e+02 3.56675431e+02 3.56675431e+02 + 4.55326434e+02 5.28943483e+02 5.28943483e+02 5.28943483e+02 + 9.78316011e+02 9.87614749e+02 9.87614749e+02 2.17391378e+03] +beta-B2g nocc = 0 + mo_energy = [7.08156873e-02 6.04811516e-01 1.37614598e+00 1.37614598e+00 + 1.76932717e+00 3.98718208e+00 3.98718208e+00 4.18464632e+00 + 6.68845362e+00 6.68845362e+00 6.68845362e+00 9.25958504e+00 + 9.32641679e+00 9.32641679e+00 1.62176750e+01 1.62176750e+01 + 1.62176750e+01 2.01234969e+01 2.05528635e+01 2.05528635e+01 + 3.84072426e+01 3.84072426e+01 3.84072426e+01 4.37448732e+01 + 4.56817560e+01 4.56817560e+01 9.66454410e+01 1.28426481e+02 + 1.28426481e+02 2.11668585e+02 3.56675431e+02 3.56675431e+02 + 4.55326434e+02 5.28943483e+02 5.28943483e+02 5.28943483e+02 + 9.78316011e+02 9.87614749e+02 9.87614749e+02 2.17391378e+03] +beta-B3g nocc = 0 + mo_energy = [7.08156873e-02 6.04811516e-01 1.37614598e+00 1.37614598e+00 + 1.76932717e+00 3.98718208e+00 3.98718208e+00 4.18464632e+00 + 6.68845362e+00 6.68845362e+00 6.68845362e+00 9.25958504e+00 + 9.32641679e+00 9.32641679e+00 1.62176750e+01 1.62176750e+01 + 1.62176750e+01 2.01234969e+01 2.05528635e+01 2.05528635e+01 + 3.84072426e+01 3.84072426e+01 3.84072426e+01 4.37448732e+01 + 4.56817560e+01 4.56817560e+01 9.66454410e+01 1.28426481e+02 + 1.28426481e+02 2.11668585e+02 3.56675431e+02 3.56675431e+02 + 4.55326434e+02 5.28943483e+02 5.28943483e+02 5.28943483e+02 + 9.78316011e+02 9.87614749e+02 9.87614749e+02 2.17391378e+03] +beta-Au nocc = 0 + mo_energy = [4.22574638e-01 1.56306401e+00 3.02280192e+00 3.02280192e+00 + 3.88764223e+00 7.71553232e+00 7.71553232e+00 8.50795489e+00 + 9.62780363e+00 9.62780363e+00 9.62780363e+00 1.77185315e+01 + 1.77185315e+01 1.79337703e+01 2.67424164e+01 2.67424164e+01 + 2.67424164e+01 3.81070731e+01 4.09531479e+01 4.09531479e+01 + 9.13254746e+01 2.24309778e+02 2.25236719e+02 2.25236719e+02 + 5.45837833e+02 7.46156520e+02 7.46156520e+02 1.36137983e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82258134e-01 -8.69649164e-02 7.94140734e-02 4.22574638e-01 + 4.22574638e-01 5.69443524e-01 1.56306401e+00 1.56306401e+00 + 1.75408006e+00 3.02280192e+00 3.02280192e+00 3.02280192e+00 + 3.88764223e+00 3.88764223e+00 4.43120757e+00 7.71553232e+00 + 7.71553232e+00 7.71553232e+00 8.50795489e+00 8.50795489e+00 + 9.62780363e+00 9.62780363e+00 9.62780363e+00 9.62780363e+00 + 1.03839063e+01 1.77185315e+01 1.77185315e+01 1.77185315e+01 + 1.79337703e+01 1.79337703e+01 2.37489749e+01 2.67424164e+01 + 2.67424164e+01 2.67424164e+01 2.67424164e+01 3.81070731e+01 + 3.81070731e+01 4.09531479e+01 4.09531479e+01 4.09531479e+01 + 5.40746053e+01 9.13254746e+01 9.13254746e+01 1.20453393e+02 + 2.24309778e+02 2.24309778e+02 2.25236719e+02 2.25236719e+02 + 2.25236719e+02 2.60429729e+02 5.45837833e+02 5.45837833e+02 + 5.51905503e+02 7.46156520e+02 7.46156520e+02 7.46156520e+02 + 1.17470630e+03 1.36137983e+03 1.36137983e+03 2.58135671e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82258134e-01 -8.69649164e-02 7.94140734e-02 4.22574638e-01 + 4.22574638e-01 5.69443524e-01 1.56306401e+00 1.56306401e+00 + 1.75408006e+00 3.02280192e+00 3.02280192e+00 3.02280192e+00 + 3.88764223e+00 3.88764223e+00 4.43120757e+00 7.71553232e+00 + 7.71553232e+00 7.71553232e+00 8.50795489e+00 8.50795489e+00 + 9.62780363e+00 9.62780363e+00 9.62780363e+00 9.62780363e+00 + 1.03839063e+01 1.77185315e+01 1.77185315e+01 1.77185315e+01 + 1.79337703e+01 1.79337703e+01 2.37489749e+01 2.67424164e+01 + 2.67424164e+01 2.67424164e+01 2.67424164e+01 3.81070731e+01 + 3.81070731e+01 4.09531479e+01 4.09531479e+01 4.09531479e+01 + 5.40746053e+01 9.13254746e+01 9.13254746e+01 1.20453393e+02 + 2.24309778e+02 2.24309778e+02 2.25236719e+02 2.25236719e+02 + 2.25236719e+02 2.60429729e+02 5.45837833e+02 5.45837833e+02 + 5.51905503e+02 7.46156520e+02 7.46156520e+02 7.46156520e+02 + 1.17470630e+03 1.36137983e+03 1.36137983e+03 2.58135671e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82258134e-01 -8.69649164e-02 7.94140734e-02 4.22574638e-01 + 4.22574638e-01 5.69443524e-01 1.56306401e+00 1.56306401e+00 + 1.75408006e+00 3.02280192e+00 3.02280192e+00 3.02280192e+00 + 3.88764223e+00 3.88764223e+00 4.43120757e+00 7.71553232e+00 + 7.71553232e+00 7.71553232e+00 8.50795489e+00 8.50795489e+00 + 9.62780363e+00 9.62780363e+00 9.62780363e+00 9.62780363e+00 + 1.03839063e+01 1.77185315e+01 1.77185315e+01 1.77185315e+01 + 1.79337703e+01 1.79337703e+01 2.37489749e+01 2.67424164e+01 + 2.67424164e+01 2.67424164e+01 2.67424164e+01 3.81070731e+01 + 3.81070731e+01 4.09531479e+01 4.09531479e+01 4.09531479e+01 + 5.40746053e+01 9.13254746e+01 9.13254746e+01 1.20453393e+02 + 2.24309778e+02 2.24309778e+02 2.25236719e+02 2.25236719e+02 + 2.25236719e+02 2.60429729e+02 5.45837833e+02 5.45837833e+02 + 5.51905503e+02 7.46156520e+02 7.46156520e+02 7.46156520e+02 + 1.17470630e+03 1.36137983e+03 1.36137983e+03 2.58135671e+03] +multiplicity = 3.7555007 2S+1 = 4.0027494 +E1 = -98.47104439822303 Ecoul = 24.093914973221032 +cycle= 5 E= -74.377129425002 delta_E= -2.92e-05 |g|= 0.00071 |ddm|= 0.00556 + CPU time for cycle= 5 28.28 sec, wall time 7.12 sec +diis-norm(errvec)=0.00100432 +diis-c [-1.21008281e-07 2.01058199e-04 -4.44797599e-03 4.04189942e-02 + -2.39081038e-01 1.20290896e+00] +alpha HOMO (B3u) = -1.33078764373443 LUMO (Ag) = -0.147853153952809 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07154739030423 LUMO = -0.147853153952809 + mo_energy = [-2.14107832e+01 -2.07154739e+00 -1.47853154e-01 6.47698612e-02 + 6.47698612e-02 1.95620515e-01 5.60650353e-01 5.60650353e-01 + 1.28347219e+00 1.37259095e+00 1.37259095e+00 1.37259095e+00 + 1.65927643e+00 1.65927643e+00 3.96373324e+00 3.96373324e+00 + 3.96373324e+00 4.03888721e+00 4.03888721e+00 4.34017175e+00 + 6.67818924e+00 6.67818924e+00 6.67818924e+00 6.67818924e+00 + 9.12330378e+00 9.12330378e+00 9.27063923e+00 9.27063923e+00 + 9.27063923e+00 1.21635945e+01 1.61875870e+01 1.61875870e+01 + 1.61875870e+01 1.61875870e+01 2.00197643e+01 2.00197643e+01 + 2.04793672e+01 2.04793672e+01 2.04793672e+01 3.03005302e+01 + 3.83608909e+01 3.83608909e+01 3.83608909e+01 3.83608909e+01 + 4.36778967e+01 4.36778967e+01 4.56178021e+01 4.56178021e+01 + 4.56178021e+01 6.82207275e+01 9.66089179e+01 9.66089179e+01 + 1.28392481e+02 1.28392481e+02 1.28392481e+02 1.42338808e+02 + 2.11651218e+02 2.11651218e+02 2.84826136e+02 3.56663549e+02 + 3.56663549e+02 3.56663549e+02 4.55318833e+02 4.55318833e+02 + 5.28934837e+02 5.28934837e+02 5.28934837e+02 5.28934837e+02 + 5.60143623e+02 9.78312846e+02 9.78312846e+02 9.87611328e+02 + 9.87611328e+02 9.87611328e+02 1.10680802e+03 2.17391246e+03 + 2.17391246e+03 2.25774766e+03 6.79117828e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47698612e-02 5.60650353e-01 1.37259095e+00 1.37259095e+00 + 1.65927643e+00 3.96373324e+00 3.96373324e+00 4.03888721e+00 + 6.67818924e+00 6.67818924e+00 6.67818924e+00 9.12330378e+00 + 9.27063923e+00 9.27063923e+00 1.61875870e+01 1.61875870e+01 + 1.61875870e+01 2.00197643e+01 2.04793672e+01 2.04793672e+01 + 3.83608909e+01 3.83608909e+01 3.83608909e+01 4.36778967e+01 + 4.56178021e+01 4.56178021e+01 9.66089179e+01 1.28392481e+02 + 1.28392481e+02 2.11651218e+02 3.56663549e+02 3.56663549e+02 + 4.55318833e+02 5.28934837e+02 5.28934837e+02 5.28934837e+02 + 9.78312846e+02 9.87611328e+02 9.87611328e+02 2.17391246e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47698612e-02 5.60650353e-01 1.37259095e+00 1.37259095e+00 + 1.65927643e+00 3.96373324e+00 3.96373324e+00 4.03888721e+00 + 6.67818924e+00 6.67818924e+00 6.67818924e+00 9.12330378e+00 + 9.27063923e+00 9.27063923e+00 1.61875870e+01 1.61875870e+01 + 1.61875870e+01 2.00197643e+01 2.04793672e+01 2.04793672e+01 + 3.83608909e+01 3.83608909e+01 3.83608909e+01 4.36778967e+01 + 4.56178021e+01 4.56178021e+01 9.66089179e+01 1.28392481e+02 + 1.28392481e+02 2.11651218e+02 3.56663549e+02 3.56663549e+02 + 4.55318833e+02 5.28934837e+02 5.28934837e+02 5.28934837e+02 + 9.78312846e+02 9.87611328e+02 9.87611328e+02 2.17391246e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47698612e-02 5.60650353e-01 1.37259095e+00 1.37259095e+00 + 1.65927643e+00 3.96373324e+00 3.96373324e+00 4.03888721e+00 + 6.67818924e+00 6.67818924e+00 6.67818924e+00 9.12330378e+00 + 9.27063923e+00 9.27063923e+00 1.61875870e+01 1.61875870e+01 + 1.61875870e+01 2.00197643e+01 2.04793672e+01 2.04793672e+01 + 3.83608909e+01 3.83608909e+01 3.83608909e+01 4.36778967e+01 + 4.56178021e+01 4.56178021e+01 9.66089179e+01 1.28392481e+02 + 1.28392481e+02 2.11651218e+02 3.56663549e+02 3.56663549e+02 + 4.55318833e+02 5.28934837e+02 5.28934837e+02 5.28934837e+02 + 9.78312846e+02 9.87611328e+02 9.87611328e+02 2.17391246e+03] +alpha-Au nocc = 0 + mo_energy = [4.20533315e-01 1.54330647e+00 3.01749184e+00 3.01749184e+00 + 3.82899553e+00 7.69124818e+00 7.69124818e+00 8.41686661e+00 + 9.61780015e+00 9.61780015e+00 9.61780015e+00 1.76687239e+01 + 1.76687239e+01 1.78393408e+01 2.67112126e+01 2.67112126e+01 + 2.67112126e+01 3.80329699e+01 4.08952407e+01 4.08952407e+01 + 9.12829235e+01 2.24291696e+02 2.25214775e+02 2.25214775e+02 + 5.45831227e+02 7.46151215e+02 7.46151215e+02 1.36137762e+03] +alpha-B1u nocc = 1 HOMO = -1.33078764373459 LUMO = -0.101111303181986 + mo_energy = [-1.33078764e+00 -1.01111303e-01 4.44038035e-02 4.20533315e-01 + 4.20533315e-01 4.91182141e-01 1.54330647e+00 1.54330647e+00 + 1.64142947e+00 3.01749184e+00 3.01749184e+00 3.01749184e+00 + 3.82899553e+00 3.82899553e+00 4.30986326e+00 7.69124818e+00 + 7.69124818e+00 7.69124818e+00 8.41686661e+00 8.41686661e+00 + 9.61780015e+00 9.61780015e+00 9.61780015e+00 9.61780015e+00 + 1.02756559e+01 1.76687239e+01 1.76687239e+01 1.76687239e+01 + 1.78393408e+01 1.78393408e+01 2.36675803e+01 2.67112126e+01 + 2.67112126e+01 2.67112126e+01 2.67112126e+01 3.80329699e+01 + 3.80329699e+01 4.08952407e+01 4.08952407e+01 4.08952407e+01 + 5.40239754e+01 9.12829235e+01 9.12829235e+01 1.20426495e+02 + 2.24291696e+02 2.24291696e+02 2.25214775e+02 2.25214775e+02 + 2.25214775e+02 2.60416818e+02 5.45831227e+02 5.45831227e+02 + 5.51899690e+02 7.46151215e+02 7.46151215e+02 7.46151215e+02 + 1.17470376e+03 1.36137762e+03 1.36137762e+03 2.58135556e+03] +alpha-B2u nocc = 1 HOMO = -1.33078764373456 LUMO = -0.101111303181796 + mo_energy = [-1.33078764e+00 -1.01111303e-01 4.44038035e-02 4.20533315e-01 + 4.20533315e-01 4.91182141e-01 1.54330647e+00 1.54330647e+00 + 1.64142947e+00 3.01749184e+00 3.01749184e+00 3.01749184e+00 + 3.82899553e+00 3.82899553e+00 4.30986326e+00 7.69124818e+00 + 7.69124818e+00 7.69124818e+00 8.41686661e+00 8.41686661e+00 + 9.61780015e+00 9.61780015e+00 9.61780015e+00 9.61780015e+00 + 1.02756559e+01 1.76687239e+01 1.76687239e+01 1.76687239e+01 + 1.78393408e+01 1.78393408e+01 2.36675803e+01 2.67112126e+01 + 2.67112126e+01 2.67112126e+01 2.67112126e+01 3.80329699e+01 + 3.80329699e+01 4.08952407e+01 4.08952407e+01 4.08952407e+01 + 5.40239754e+01 9.12829235e+01 9.12829235e+01 1.20426495e+02 + 2.24291696e+02 2.24291696e+02 2.25214775e+02 2.25214775e+02 + 2.25214775e+02 2.60416818e+02 5.45831227e+02 5.45831227e+02 + 5.51899690e+02 7.46151215e+02 7.46151215e+02 7.46151215e+02 + 1.17470376e+03 1.36137762e+03 1.36137762e+03 2.58135556e+03] +alpha-B3u nocc = 1 HOMO = -1.33078764373443 LUMO = -0.101111303181917 + mo_energy = [-1.33078764e+00 -1.01111303e-01 4.44038035e-02 4.20533315e-01 + 4.20533315e-01 4.91182141e-01 1.54330647e+00 1.54330647e+00 + 1.64142947e+00 3.01749184e+00 3.01749184e+00 3.01749184e+00 + 3.82899553e+00 3.82899553e+00 4.30986326e+00 7.69124818e+00 + 7.69124818e+00 7.69124818e+00 8.41686661e+00 8.41686661e+00 + 9.61780015e+00 9.61780015e+00 9.61780015e+00 9.61780015e+00 + 1.02756559e+01 1.76687239e+01 1.76687239e+01 1.76687239e+01 + 1.78393408e+01 1.78393408e+01 2.36675803e+01 2.67112126e+01 + 2.67112126e+01 2.67112126e+01 2.67112126e+01 3.80329699e+01 + 3.80329699e+01 4.08952407e+01 4.08952407e+01 4.08952407e+01 + 5.40239754e+01 9.12829235e+01 9.12829235e+01 1.20426495e+02 + 2.24291696e+02 2.24291696e+02 2.25214775e+02 2.25214775e+02 + 2.25214775e+02 2.60416818e+02 5.45831227e+02 5.45831227e+02 + 5.51899690e+02 7.46151215e+02 7.46151215e+02 7.46151215e+02 + 1.17470376e+03 1.36137762e+03 1.36137762e+03 2.58135556e+03] +beta-Ag nocc = 2 HOMO = -1.53066233167917 LUMO = -0.134413280797685 + mo_energy = [-2.12780426e+01 -1.53066233e+00 -1.34413281e-01 7.08029610e-02 + 7.08029610e-02 2.29339169e-01 6.04748189e-01 6.04748189e-01 + 1.36089556e+00 1.37612089e+00 1.37612089e+00 1.37612089e+00 + 1.76924001e+00 1.76924001e+00 3.98707752e+00 3.98707752e+00 + 3.98707752e+00 4.18459429e+00 4.18459429e+00 4.44730600e+00 + 6.68835487e+00 6.68835487e+00 6.68835487e+00 6.68835487e+00 + 9.25957771e+00 9.25957771e+00 9.32628374e+00 9.32628374e+00 + 9.32628374e+00 1.22619805e+01 1.62175225e+01 1.62175225e+01 + 1.62175225e+01 1.62175225e+01 2.01235434e+01 2.01235434e+01 + 2.05528205e+01 2.05528205e+01 2.05528205e+01 3.03688918e+01 + 3.84072076e+01 3.84072076e+01 3.84072076e+01 3.84072076e+01 + 4.37449840e+01 4.37449840e+01 4.56818502e+01 4.56818502e+01 + 4.56818502e+01 6.82616583e+01 9.66455928e+01 9.66455928e+01 + 1.28426668e+02 1.28426668e+02 1.28426668e+02 1.42361466e+02 + 2.11668725e+02 2.11668725e+02 2.84837906e+02 3.56675575e+02 + 3.56675575e+02 3.56675575e+02 4.55326513e+02 4.55326513e+02 + 5.28943643e+02 5.28943643e+02 5.28943643e+02 5.28943643e+02 + 5.60149390e+02 9.78315997e+02 9.78315997e+02 9.87614766e+02 + 9.87614766e+02 9.87614766e+02 1.10681069e+03 2.17391366e+03 + 2.17391366e+03 2.25774884e+03 6.79117871e+03] +beta-B1g nocc = 0 + mo_energy = [7.08029610e-02 6.04748189e-01 1.37612089e+00 1.37612089e+00 + 1.76924001e+00 3.98707752e+00 3.98707752e+00 4.18459429e+00 + 6.68835487e+00 6.68835487e+00 6.68835487e+00 9.25957771e+00 + 9.32628374e+00 9.32628374e+00 1.62175225e+01 1.62175225e+01 + 1.62175225e+01 2.01235434e+01 2.05528205e+01 2.05528205e+01 + 3.84072076e+01 3.84072076e+01 3.84072076e+01 4.37449840e+01 + 4.56818502e+01 4.56818502e+01 9.66455928e+01 1.28426668e+02 + 1.28426668e+02 2.11668725e+02 3.56675575e+02 3.56675575e+02 + 4.55326513e+02 5.28943643e+02 5.28943643e+02 5.28943643e+02 + 9.78315997e+02 9.87614766e+02 9.87614766e+02 2.17391366e+03] +beta-B2g nocc = 0 + mo_energy = [7.08029610e-02 6.04748189e-01 1.37612089e+00 1.37612089e+00 + 1.76924001e+00 3.98707752e+00 3.98707752e+00 4.18459429e+00 + 6.68835487e+00 6.68835487e+00 6.68835487e+00 9.25957771e+00 + 9.32628374e+00 9.32628374e+00 1.62175225e+01 1.62175225e+01 + 1.62175225e+01 2.01235434e+01 2.05528205e+01 2.05528205e+01 + 3.84072076e+01 3.84072076e+01 3.84072076e+01 4.37449840e+01 + 4.56818502e+01 4.56818502e+01 9.66455928e+01 1.28426668e+02 + 1.28426668e+02 2.11668725e+02 3.56675575e+02 3.56675575e+02 + 4.55326513e+02 5.28943643e+02 5.28943643e+02 5.28943643e+02 + 9.78315997e+02 9.87614766e+02 9.87614766e+02 2.17391366e+03] +beta-B3g nocc = 0 + mo_energy = [7.08029610e-02 6.04748189e-01 1.37612089e+00 1.37612089e+00 + 1.76924001e+00 3.98707752e+00 3.98707752e+00 4.18459429e+00 + 6.68835487e+00 6.68835487e+00 6.68835487e+00 9.25957771e+00 + 9.32628374e+00 9.32628374e+00 1.62175225e+01 1.62175225e+01 + 1.62175225e+01 2.01235434e+01 2.05528205e+01 2.05528205e+01 + 3.84072076e+01 3.84072076e+01 3.84072076e+01 4.37449840e+01 + 4.56818502e+01 4.56818502e+01 9.66455928e+01 1.28426668e+02 + 1.28426668e+02 2.11668725e+02 3.56675575e+02 3.56675575e+02 + 4.55326513e+02 5.28943643e+02 5.28943643e+02 5.28943643e+02 + 9.78315997e+02 9.87614766e+02 9.87614766e+02 2.17391366e+03] +beta-Au nocc = 0 + mo_energy = [4.22564762e-01 1.56299958e+00 3.02275395e+00 3.02275395e+00 + 3.88752764e+00 7.71539926e+00 7.71539926e+00 8.50786567e+00 + 9.62769159e+00 9.62769159e+00 9.62769159e+00 1.77184124e+01 + 1.77184124e+01 1.79337657e+01 2.67422796e+01 2.67422796e+01 + 2.67422796e+01 3.81071682e+01 4.09531830e+01 4.09531830e+01 + 9.13256413e+01 2.24309932e+02 2.25236917e+02 2.25236917e+02 + 5.45837905e+02 7.46156609e+02 7.46156609e+02 1.36137977e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82313210e-01 -8.69615432e-02 7.94228640e-02 4.22564762e-01 + 4.22564762e-01 5.69451017e-01 1.56299958e+00 1.56299958e+00 + 1.75406576e+00 3.02275395e+00 3.02275395e+00 3.02275395e+00 + 3.88752764e+00 3.88752764e+00 4.43117562e+00 7.71539926e+00 + 7.71539926e+00 7.71539926e+00 8.50786567e+00 8.50786567e+00 + 9.62769159e+00 9.62769159e+00 9.62769159e+00 9.62769159e+00 + 1.03838986e+01 1.77184124e+01 1.77184124e+01 1.77184124e+01 + 1.79337657e+01 1.79337657e+01 2.37490403e+01 2.67422796e+01 + 2.67422796e+01 2.67422796e+01 2.67422796e+01 3.81071682e+01 + 3.81071682e+01 4.09531830e+01 4.09531830e+01 4.09531830e+01 + 5.40747398e+01 9.13256413e+01 9.13256413e+01 1.20453546e+02 + 2.24309932e+02 2.24309932e+02 2.25236917e+02 2.25236917e+02 + 2.25236917e+02 2.60429845e+02 5.45837905e+02 5.45837905e+02 + 5.51905545e+02 7.46156609e+02 7.46156609e+02 7.46156609e+02 + 1.17470624e+03 1.36137977e+03 1.36137977e+03 2.58135656e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82313210e-01 -8.69615432e-02 7.94228640e-02 4.22564762e-01 + 4.22564762e-01 5.69451017e-01 1.56299958e+00 1.56299958e+00 + 1.75406576e+00 3.02275395e+00 3.02275395e+00 3.02275395e+00 + 3.88752764e+00 3.88752764e+00 4.43117562e+00 7.71539926e+00 + 7.71539926e+00 7.71539926e+00 8.50786567e+00 8.50786567e+00 + 9.62769159e+00 9.62769159e+00 9.62769159e+00 9.62769159e+00 + 1.03838986e+01 1.77184124e+01 1.77184124e+01 1.77184124e+01 + 1.79337657e+01 1.79337657e+01 2.37490403e+01 2.67422796e+01 + 2.67422796e+01 2.67422796e+01 2.67422796e+01 3.81071682e+01 + 3.81071682e+01 4.09531830e+01 4.09531830e+01 4.09531830e+01 + 5.40747398e+01 9.13256413e+01 9.13256413e+01 1.20453546e+02 + 2.24309932e+02 2.24309932e+02 2.25236917e+02 2.25236917e+02 + 2.25236917e+02 2.60429845e+02 5.45837905e+02 5.45837905e+02 + 5.51905545e+02 7.46156609e+02 7.46156609e+02 7.46156609e+02 + 1.17470624e+03 1.36137977e+03 1.36137977e+03 2.58135656e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82313210e-01 -8.69615432e-02 7.94228640e-02 4.22564762e-01 + 4.22564762e-01 5.69451017e-01 1.56299958e+00 1.56299958e+00 + 1.75406576e+00 3.02275395e+00 3.02275395e+00 3.02275395e+00 + 3.88752764e+00 3.88752764e+00 4.43117562e+00 7.71539926e+00 + 7.71539926e+00 7.71539926e+00 8.50786567e+00 8.50786567e+00 + 9.62769159e+00 9.62769159e+00 9.62769159e+00 9.62769159e+00 + 1.03838986e+01 1.77184124e+01 1.77184124e+01 1.77184124e+01 + 1.79337657e+01 1.79337657e+01 2.37490403e+01 2.67422796e+01 + 2.67422796e+01 2.67422796e+01 2.67422796e+01 3.81071682e+01 + 3.81071682e+01 4.09531830e+01 4.09531830e+01 4.09531830e+01 + 5.40747398e+01 9.13256413e+01 9.13256413e+01 1.20453546e+02 + 2.24309932e+02 2.24309932e+02 2.25236917e+02 2.25236917e+02 + 2.25236917e+02 2.60429845e+02 5.45837905e+02 5.45837905e+02 + 5.51905545e+02 7.46156609e+02 7.46156609e+02 7.46156609e+02 + 1.17470624e+03 1.36137977e+03 1.36137977e+03 2.58135656e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47092100896185 Ecoul = 24.09379134811836 +cycle= 6 E= -74.3771296608435 delta_E= -2.36e-07 |g|= 3.42e-05 |ddm|= 0.000855 + CPU time for cycle= 6 28.28 sec, wall time 7.12 sec +diis-norm(errvec)=4.84078e-05 +diis-c [-4.89777473e-10 -1.80125790e-05 2.81358017e-04 -2.71657551e-03 + 2.08789421e-02 -1.31884967e-01 1.11345926e+00] +alpha HOMO (B1u) = -1.33078331378175 LUMO (Ag) = -0.147853912091792 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155211026472 LUMO = -0.147853912091792 + mo_energy = [-2.14107709e+01 -2.07155211e+00 -1.47853912e-01 6.47690613e-02 + 6.47690613e-02 1.95619191e-01 5.60649869e-01 5.60649869e-01 + 1.28347153e+00 1.37259034e+00 1.37259034e+00 1.37259034e+00 + 1.65928026e+00 1.65928026e+00 3.96373397e+00 3.96373397e+00 + 3.96373397e+00 4.03889057e+00 4.03889057e+00 4.34017285e+00 + 6.67818911e+00 6.67818911e+00 6.67818911e+00 6.67818911e+00 + 9.12330915e+00 9.12330915e+00 9.27064336e+00 9.27064336e+00 + 9.27064336e+00 1.21635992e+01 1.61875910e+01 1.61875910e+01 + 1.61875910e+01 1.61875910e+01 2.00197722e+01 2.00197722e+01 + 2.04793744e+01 2.04793744e+01 2.04793744e+01 3.03005379e+01 + 3.83608994e+01 3.83608994e+01 3.83608994e+01 3.83608994e+01 + 4.36779053e+01 4.36779053e+01 4.56178105e+01 4.56178105e+01 + 4.56178105e+01 6.82207369e+01 9.66089270e+01 9.66089270e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338819e+02 + 2.11651229e+02 2.11651229e+02 2.84826150e+02 3.56663560e+02 + 3.56663560e+02 3.56663560e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774769e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690613e-02 5.60649869e-01 1.37259034e+00 1.37259034e+00 + 1.65928026e+00 3.96373397e+00 3.96373397e+00 4.03889057e+00 + 6.67818911e+00 6.67818911e+00 6.67818911e+00 9.12330915e+00 + 9.27064336e+00 9.27064336e+00 1.61875910e+01 1.61875910e+01 + 1.61875910e+01 2.00197722e+01 2.04793744e+01 2.04793744e+01 + 3.83608994e+01 3.83608994e+01 3.83608994e+01 4.36779053e+01 + 4.56178105e+01 4.56178105e+01 9.66089270e+01 1.28392488e+02 + 1.28392488e+02 2.11651229e+02 3.56663560e+02 3.56663560e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690613e-02 5.60649869e-01 1.37259034e+00 1.37259034e+00 + 1.65928026e+00 3.96373397e+00 3.96373397e+00 4.03889057e+00 + 6.67818911e+00 6.67818911e+00 6.67818911e+00 9.12330915e+00 + 9.27064336e+00 9.27064336e+00 1.61875910e+01 1.61875910e+01 + 1.61875910e+01 2.00197722e+01 2.04793744e+01 2.04793744e+01 + 3.83608994e+01 3.83608994e+01 3.83608994e+01 4.36779053e+01 + 4.56178105e+01 4.56178105e+01 9.66089270e+01 1.28392488e+02 + 1.28392488e+02 2.11651229e+02 3.56663560e+02 3.56663560e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690613e-02 5.60649869e-01 1.37259034e+00 1.37259034e+00 + 1.65928026e+00 3.96373397e+00 3.96373397e+00 4.03889057e+00 + 6.67818911e+00 6.67818911e+00 6.67818911e+00 9.12330915e+00 + 9.27064336e+00 9.27064336e+00 1.61875910e+01 1.61875910e+01 + 1.61875910e+01 2.00197722e+01 2.04793744e+01 2.04793744e+01 + 3.83608994e+01 3.83608994e+01 3.83608994e+01 4.36779053e+01 + 4.56178105e+01 4.56178105e+01 9.66089270e+01 1.28392488e+02 + 1.28392488e+02 2.11651229e+02 3.56663560e+02 3.56663560e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532908e-01 1.54330621e+00 3.01749122e+00 3.01749122e+00 + 3.82899822e+00 7.69124978e+00 7.69124978e+00 8.41687110e+00 + 9.61780032e+00 9.61780032e+00 9.61780032e+00 1.76687298e+01 + 1.76687298e+01 1.78393477e+01 2.67112186e+01 2.67112186e+01 + 2.67112186e+01 3.80329781e+01 4.08952493e+01 4.08952493e+01 + 9.12829316e+01 2.24291706e+02 2.25214783e+02 2.25214783e+02 + 5.45831243e+02 7.46151230e+02 7.46151230e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078331378175 LUMO = -0.101110517402395 + mo_energy = [-1.33078331e+00 -1.01110517e-01 4.44050419e-02 4.20532908e-01 + 4.20532908e-01 4.91184031e-01 1.54330621e+00 1.54330621e+00 + 1.64143301e+00 3.01749122e+00 3.01749122e+00 3.01749122e+00 + 3.82899822e+00 3.82899822e+00 4.30986857e+00 7.69124978e+00 + 7.69124978e+00 7.69124978e+00 8.41687110e+00 8.41687110e+00 + 9.61780032e+00 9.61780032e+00 9.61780032e+00 9.61780032e+00 + 1.02756625e+01 1.76687298e+01 1.76687298e+01 1.76687298e+01 + 1.78393477e+01 1.78393477e+01 2.36675886e+01 2.67112186e+01 + 2.67112186e+01 2.67112186e+01 2.67112186e+01 3.80329781e+01 + 3.80329781e+01 4.08952493e+01 4.08952493e+01 4.08952493e+01 + 5.40239848e+01 9.12829316e+01 9.12829316e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214783e+02 2.25214783e+02 + 2.25214783e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151230e+02 7.46151230e+02 7.46151230e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078331378179 LUMO = -0.101110517402214 + mo_energy = [-1.33078331e+00 -1.01110517e-01 4.44050419e-02 4.20532908e-01 + 4.20532908e-01 4.91184031e-01 1.54330621e+00 1.54330621e+00 + 1.64143301e+00 3.01749122e+00 3.01749122e+00 3.01749122e+00 + 3.82899822e+00 3.82899822e+00 4.30986857e+00 7.69124978e+00 + 7.69124978e+00 7.69124978e+00 8.41687110e+00 8.41687110e+00 + 9.61780032e+00 9.61780032e+00 9.61780032e+00 9.61780032e+00 + 1.02756625e+01 1.76687298e+01 1.76687298e+01 1.76687298e+01 + 1.78393477e+01 1.78393477e+01 2.36675886e+01 2.67112186e+01 + 2.67112186e+01 2.67112186e+01 2.67112186e+01 3.80329781e+01 + 3.80329781e+01 4.08952493e+01 4.08952493e+01 4.08952493e+01 + 5.40239848e+01 9.12829316e+01 9.12829316e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214783e+02 2.25214783e+02 + 2.25214783e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151230e+02 7.46151230e+02 7.46151230e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078331378184 LUMO = -0.101110517402291 + mo_energy = [-1.33078331e+00 -1.01110517e-01 4.44050419e-02 4.20532908e-01 + 4.20532908e-01 4.91184031e-01 1.54330621e+00 1.54330621e+00 + 1.64143301e+00 3.01749122e+00 3.01749122e+00 3.01749122e+00 + 3.82899822e+00 3.82899822e+00 4.30986857e+00 7.69124978e+00 + 7.69124978e+00 7.69124978e+00 8.41687110e+00 8.41687110e+00 + 9.61780032e+00 9.61780032e+00 9.61780032e+00 9.61780032e+00 + 1.02756625e+01 1.76687298e+01 1.76687298e+01 1.76687298e+01 + 1.78393477e+01 1.78393477e+01 2.36675886e+01 2.67112186e+01 + 2.67112186e+01 2.67112186e+01 2.67112186e+01 3.80329781e+01 + 3.80329781e+01 4.08952493e+01 4.08952493e+01 4.08952493e+01 + 5.40239848e+01 9.12829316e+01 9.12829316e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214783e+02 2.25214783e+02 + 2.25214783e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151230e+02 7.46151230e+02 7.46151230e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066150602209 LUMO = -0.134413306428848 + mo_energy = [-2.12780325e+01 -1.53066151e+00 -1.34413306e-01 7.08031569e-02 + 7.08031569e-02 2.29339205e-01 6.04748924e-01 6.04748924e-01 + 1.36089641e+00 1.37612099e+00 1.37612099e+00 1.37612099e+00 + 1.76924092e+00 1.76924092e+00 3.98707771e+00 3.98707771e+00 + 3.98707771e+00 4.18459730e+00 4.18459730e+00 4.44730944e+00 + 6.68835471e+00 6.68835471e+00 6.68835471e+00 6.68835471e+00 + 9.25958352e+00 9.25958352e+00 9.32628690e+00 9.32628690e+00 + 9.32628690e+00 1.22619871e+01 1.62175258e+01 1.62175258e+01 + 1.62175258e+01 1.62175258e+01 2.01235507e+01 2.01235507e+01 + 2.05528283e+01 2.05528283e+01 2.05528283e+01 3.03689005e+01 + 3.84072165e+01 3.84072165e+01 3.84072165e+01 3.84072165e+01 + 4.37449920e+01 4.37449920e+01 4.56818587e+01 4.56818587e+01 + 4.56818587e+01 6.82616682e+01 9.66456015e+01 9.66456015e+01 + 1.28426675e+02 1.28426675e+02 1.28426675e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837921e+02 3.56675586e+02 + 3.56675586e+02 3.56675586e+02 4.55326529e+02 4.55326529e+02 + 5.28943652e+02 5.28943652e+02 5.28943652e+02 5.28943652e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614786e+02 + 9.87614786e+02 9.87614786e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031569e-02 6.04748924e-01 1.37612099e+00 1.37612099e+00 + 1.76924092e+00 3.98707771e+00 3.98707771e+00 4.18459730e+00 + 6.68835471e+00 6.68835471e+00 6.68835471e+00 9.25958352e+00 + 9.32628690e+00 9.32628690e+00 1.62175258e+01 1.62175258e+01 + 1.62175258e+01 2.01235507e+01 2.05528283e+01 2.05528283e+01 + 3.84072165e+01 3.84072165e+01 3.84072165e+01 4.37449920e+01 + 4.56818587e+01 4.56818587e+01 9.66456015e+01 1.28426675e+02 + 1.28426675e+02 2.11668736e+02 3.56675586e+02 3.56675586e+02 + 4.55326529e+02 5.28943652e+02 5.28943652e+02 5.28943652e+02 + 9.78316020e+02 9.87614786e+02 9.87614786e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031569e-02 6.04748924e-01 1.37612099e+00 1.37612099e+00 + 1.76924092e+00 3.98707771e+00 3.98707771e+00 4.18459730e+00 + 6.68835471e+00 6.68835471e+00 6.68835471e+00 9.25958352e+00 + 9.32628690e+00 9.32628690e+00 1.62175258e+01 1.62175258e+01 + 1.62175258e+01 2.01235507e+01 2.05528283e+01 2.05528283e+01 + 3.84072165e+01 3.84072165e+01 3.84072165e+01 4.37449920e+01 + 4.56818587e+01 4.56818587e+01 9.66456015e+01 1.28426675e+02 + 1.28426675e+02 2.11668736e+02 3.56675586e+02 3.56675586e+02 + 4.55326529e+02 5.28943652e+02 5.28943652e+02 5.28943652e+02 + 9.78316020e+02 9.87614786e+02 9.87614786e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031569e-02 6.04748924e-01 1.37612099e+00 1.37612099e+00 + 1.76924092e+00 3.98707771e+00 3.98707771e+00 4.18459730e+00 + 6.68835471e+00 6.68835471e+00 6.68835471e+00 9.25958352e+00 + 9.32628690e+00 9.32628690e+00 1.62175258e+01 1.62175258e+01 + 1.62175258e+01 2.01235507e+01 2.05528283e+01 2.05528283e+01 + 3.84072165e+01 3.84072165e+01 3.84072165e+01 4.37449920e+01 + 4.56818587e+01 4.56818587e+01 9.66456015e+01 1.28426675e+02 + 1.28426675e+02 2.11668736e+02 3.56675586e+02 3.56675586e+02 + 4.55326529e+02 5.28943652e+02 5.28943652e+02 5.28943652e+02 + 9.78316020e+02 9.87614786e+02 9.87614786e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564888e-01 1.56299988e+00 3.02275387e+00 3.02275387e+00 + 3.88752861e+00 7.71540001e+00 7.71540001e+00 8.50786996e+00 + 9.62769158e+00 9.62769158e+00 9.62769158e+00 1.77184181e+01 + 1.77184181e+01 1.79337732e+01 2.67422853e+01 2.67422853e+01 + 2.67422853e+01 3.81071762e+01 4.09531922e+01 4.09531922e+01 + 9.13256487e+01 2.24309942e+02 2.25236924e+02 2.25236924e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309310e-01 -8.69613916e-02 7.94232783e-02 4.22564888e-01 + 4.22564888e-01 5.69452290e-01 1.56299988e+00 1.56299988e+00 + 1.75406796e+00 3.02275387e+00 3.02275387e+00 3.02275387e+00 + 3.88752861e+00 3.88752861e+00 4.43117834e+00 7.71540001e+00 + 7.71540001e+00 7.71540001e+00 8.50786996e+00 8.50786996e+00 + 9.62769158e+00 9.62769158e+00 9.62769158e+00 9.62769158e+00 + 1.03839042e+01 1.77184181e+01 1.77184181e+01 1.77184181e+01 + 1.79337732e+01 1.79337732e+01 2.37490486e+01 2.67422853e+01 + 2.67422853e+01 2.67422853e+01 2.67422853e+01 3.81071762e+01 + 3.81071762e+01 4.09531922e+01 4.09531922e+01 4.09531922e+01 + 5.40747492e+01 9.13256487e+01 9.13256487e+01 1.20453557e+02 + 2.24309942e+02 2.24309942e+02 2.25236924e+02 2.25236924e+02 + 2.25236924e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309310e-01 -8.69613916e-02 7.94232783e-02 4.22564888e-01 + 4.22564888e-01 5.69452290e-01 1.56299988e+00 1.56299988e+00 + 1.75406796e+00 3.02275387e+00 3.02275387e+00 3.02275387e+00 + 3.88752861e+00 3.88752861e+00 4.43117834e+00 7.71540001e+00 + 7.71540001e+00 7.71540001e+00 8.50786996e+00 8.50786996e+00 + 9.62769158e+00 9.62769158e+00 9.62769158e+00 9.62769158e+00 + 1.03839042e+01 1.77184181e+01 1.77184181e+01 1.77184181e+01 + 1.79337732e+01 1.79337732e+01 2.37490486e+01 2.67422853e+01 + 2.67422853e+01 2.67422853e+01 2.67422853e+01 3.81071762e+01 + 3.81071762e+01 4.09531922e+01 4.09531922e+01 4.09531922e+01 + 5.40747492e+01 9.13256487e+01 9.13256487e+01 1.20453557e+02 + 2.24309942e+02 2.24309942e+02 2.25236924e+02 2.25236924e+02 + 2.25236924e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309310e-01 -8.69613916e-02 7.94232783e-02 4.22564888e-01 + 4.22564888e-01 5.69452290e-01 1.56299988e+00 1.56299988e+00 + 1.75406796e+00 3.02275387e+00 3.02275387e+00 3.02275387e+00 + 3.88752861e+00 3.88752861e+00 4.43117834e+00 7.71540001e+00 + 7.71540001e+00 7.71540001e+00 8.50786996e+00 8.50786996e+00 + 9.62769158e+00 9.62769158e+00 9.62769158e+00 9.62769158e+00 + 1.03839042e+01 1.77184181e+01 1.77184181e+01 1.77184181e+01 + 1.79337732e+01 1.79337732e+01 2.37490486e+01 2.67422853e+01 + 2.67422853e+01 2.67422853e+01 2.67422853e+01 3.81071762e+01 + 3.81071762e+01 4.09531922e+01 4.09531922e+01 4.09531922e+01 + 5.40747492e+01 9.13256487e+01 9.13256487e+01 1.20453557e+02 + 2.24309942e+02 2.24309942e+02 2.25236924e+02 2.25236924e+02 + 2.25236924e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47088898648198 Ecoul = 24.093759325026507 +cycle= 7 E= -74.3771296614555 delta_E= -6.12e-10 |g|= 2.39e-06 |ddm|= 5.54e-05 + CPU time for cycle= 7 28.23 sec, wall time 7.11 sec +diis-norm(errvec)=3.37369e-06 +diis-c [-3.01832913e-12 1.03354505e-07 -2.13680371e-05 2.29876797e-04 + -1.84018335e-03 1.20557465e-02 -1.36848305e-01 1.12642413e+00] +alpha HOMO (B3u) = -1.33078280309825 LUMO (Ag) = -0.147854085672721 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155294888729 LUMO = -0.147854085672721 + mo_energy = [-2.14107718e+01 -2.07155295e+00 -1.47854086e-01 6.47690055e-02 + 6.47690055e-02 1.95618932e-01 5.60649805e-01 5.60649805e-01 + 1.28347117e+00 1.37259027e+00 1.37259027e+00 1.37259027e+00 + 1.65928022e+00 1.65928022e+00 3.96373390e+00 3.96373390e+00 + 3.96373390e+00 4.03889039e+00 4.03889039e+00 4.34017240e+00 + 6.67818902e+00 6.67818902e+00 6.67818902e+00 6.67818902e+00 + 9.12330890e+00 9.12330890e+00 9.27064322e+00 9.27064322e+00 + 9.27064322e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793741e+01 2.04793741e+01 2.04793741e+01 3.03005373e+01 + 3.83608990e+01 3.83608990e+01 3.83608990e+01 3.83608990e+01 + 4.36779047e+01 4.36779047e+01 4.56178099e+01 4.56178099e+01 + 4.56178099e+01 6.82207362e+01 9.66089263e+01 9.66089263e+01 + 1.28392487e+02 1.28392487e+02 1.28392487e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934845e+02 5.28934845e+02 5.28934845e+02 5.28934845e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611347e+02 + 9.87611347e+02 9.87611347e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690055e-02 5.60649805e-01 1.37259027e+00 1.37259027e+00 + 1.65928022e+00 3.96373390e+00 3.96373390e+00 4.03889039e+00 + 6.67818902e+00 6.67818902e+00 6.67818902e+00 9.12330890e+00 + 9.27064322e+00 9.27064322e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793741e+01 2.04793741e+01 + 3.83608990e+01 3.83608990e+01 3.83608990e+01 4.36779047e+01 + 4.56178099e+01 4.56178099e+01 9.66089263e+01 1.28392487e+02 + 1.28392487e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934845e+02 5.28934845e+02 5.28934845e+02 + 9.78312868e+02 9.87611347e+02 9.87611347e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690055e-02 5.60649805e-01 1.37259027e+00 1.37259027e+00 + 1.65928022e+00 3.96373390e+00 3.96373390e+00 4.03889039e+00 + 6.67818902e+00 6.67818902e+00 6.67818902e+00 9.12330890e+00 + 9.27064322e+00 9.27064322e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793741e+01 2.04793741e+01 + 3.83608990e+01 3.83608990e+01 3.83608990e+01 4.36779047e+01 + 4.56178099e+01 4.56178099e+01 9.66089263e+01 1.28392487e+02 + 1.28392487e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934845e+02 5.28934845e+02 5.28934845e+02 + 9.78312868e+02 9.87611347e+02 9.87611347e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690055e-02 5.60649805e-01 1.37259027e+00 1.37259027e+00 + 1.65928022e+00 3.96373390e+00 3.96373390e+00 4.03889039e+00 + 6.67818902e+00 6.67818902e+00 6.67818902e+00 9.12330890e+00 + 9.27064322e+00 9.27064322e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793741e+01 2.04793741e+01 + 3.83608990e+01 3.83608990e+01 3.83608990e+01 4.36779047e+01 + 4.56178099e+01 4.56178099e+01 9.66089263e+01 1.28392487e+02 + 1.28392487e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934845e+02 5.28934845e+02 5.28934845e+02 + 9.78312868e+02 9.87611347e+02 9.87611347e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532860e-01 1.54330614e+00 3.01749113e+00 3.01749113e+00 + 3.82899815e+00 7.69124968e+00 7.69124968e+00 8.41687091e+00 + 9.61780022e+00 9.61780022e+00 9.61780022e+00 1.76687296e+01 + 1.76687296e+01 1.78393474e+01 2.67112184e+01 2.67112184e+01 + 2.67112184e+01 3.80329776e+01 4.08952488e+01 4.08952488e+01 + 9.12829308e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078280309841 LUMO = -0.1011105915844 + mo_energy = [-1.33078280e+00 -1.01110592e-01 4.44049232e-02 4.20532860e-01 + 4.20532860e-01 4.91183904e-01 1.54330614e+00 1.54330614e+00 + 1.64143297e+00 3.01749113e+00 3.01749113e+00 3.01749113e+00 + 3.82899815e+00 3.82899815e+00 4.30986848e+00 7.69124968e+00 + 7.69124968e+00 7.69124968e+00 8.41687091e+00 8.41687091e+00 + 9.61780022e+00 9.61780022e+00 9.61780022e+00 9.61780022e+00 + 1.02756622e+01 1.76687296e+01 1.76687296e+01 1.76687296e+01 + 1.78393474e+01 1.78393474e+01 2.36675881e+01 2.67112184e+01 + 2.67112184e+01 2.67112184e+01 2.67112184e+01 3.80329776e+01 + 3.80329776e+01 4.08952488e+01 4.08952488e+01 4.08952488e+01 + 5.40239841e+01 9.12829308e+01 9.12829308e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899708e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078280309835 LUMO = -0.101110591583908 + mo_energy = [-1.33078280e+00 -1.01110592e-01 4.44049232e-02 4.20532860e-01 + 4.20532860e-01 4.91183904e-01 1.54330614e+00 1.54330614e+00 + 1.64143297e+00 3.01749113e+00 3.01749113e+00 3.01749113e+00 + 3.82899815e+00 3.82899815e+00 4.30986848e+00 7.69124968e+00 + 7.69124968e+00 7.69124968e+00 8.41687091e+00 8.41687091e+00 + 9.61780022e+00 9.61780022e+00 9.61780022e+00 9.61780022e+00 + 1.02756622e+01 1.76687296e+01 1.76687296e+01 1.76687296e+01 + 1.78393474e+01 1.78393474e+01 2.36675881e+01 2.67112184e+01 + 2.67112184e+01 2.67112184e+01 2.67112184e+01 3.80329776e+01 + 3.80329776e+01 4.08952488e+01 4.08952488e+01 4.08952488e+01 + 5.40239841e+01 9.12829308e+01 9.12829308e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899708e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078280309825 LUMO = -0.101110591584881 + mo_energy = [-1.33078280e+00 -1.01110592e-01 4.44049232e-02 4.20532860e-01 + 4.20532860e-01 4.91183904e-01 1.54330614e+00 1.54330614e+00 + 1.64143297e+00 3.01749113e+00 3.01749113e+00 3.01749113e+00 + 3.82899815e+00 3.82899815e+00 4.30986848e+00 7.69124968e+00 + 7.69124968e+00 7.69124968e+00 8.41687091e+00 8.41687091e+00 + 9.61780022e+00 9.61780022e+00 9.61780022e+00 9.61780022e+00 + 1.02756622e+01 1.76687296e+01 1.76687296e+01 1.76687296e+01 + 1.78393474e+01 1.78393474e+01 2.36675881e+01 2.67112184e+01 + 2.67112184e+01 2.67112184e+01 2.67112184e+01 3.80329776e+01 + 3.80329776e+01 4.08952488e+01 4.08952488e+01 4.08952488e+01 + 5.40239841e+01 9.12829308e+01 9.12829308e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899708e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066222958328 LUMO = -0.134413343418018 + mo_energy = [-2.12780331e+01 -1.53066223e+00 -1.34413343e-01 7.08031672e-02 + 7.08031672e-02 2.29339138e-01 6.04748900e-01 6.04748900e-01 + 1.36089630e+00 1.37612096e+00 1.37612096e+00 1.37612096e+00 + 1.76924074e+00 1.76924074e+00 3.98707760e+00 3.98707760e+00 + 3.98707760e+00 4.18459706e+00 4.18459706e+00 4.44730921e+00 + 6.68835460e+00 6.68835460e+00 6.68835460e+00 6.68835460e+00 + 9.25958317e+00 9.25958317e+00 9.32628671e+00 9.32628671e+00 + 9.32628671e+00 1.22619867e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235502e+01 2.01235502e+01 + 2.05528279e+01 2.05528279e+01 2.05528279e+01 3.03689000e+01 + 3.84072161e+01 3.84072161e+01 3.84072161e+01 3.84072161e+01 + 4.37449913e+01 4.37449913e+01 4.56818581e+01 4.56818581e+01 + 4.56818581e+01 6.82616676e+01 9.66456007e+01 9.66456007e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326528e+02 4.55326528e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031672e-02 6.04748900e-01 1.37612096e+00 1.37612096e+00 + 1.76924074e+00 3.98707760e+00 3.98707760e+00 4.18459706e+00 + 6.68835460e+00 6.68835460e+00 6.68835460e+00 9.25958317e+00 + 9.32628671e+00 9.32628671e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235502e+01 2.05528279e+01 2.05528279e+01 + 3.84072161e+01 3.84072161e+01 3.84072161e+01 4.37449913e+01 + 4.56818581e+01 4.56818581e+01 9.66456007e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326528e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031672e-02 6.04748900e-01 1.37612096e+00 1.37612096e+00 + 1.76924074e+00 3.98707760e+00 3.98707760e+00 4.18459706e+00 + 6.68835460e+00 6.68835460e+00 6.68835460e+00 9.25958317e+00 + 9.32628671e+00 9.32628671e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235502e+01 2.05528279e+01 2.05528279e+01 + 3.84072161e+01 3.84072161e+01 3.84072161e+01 4.37449913e+01 + 4.56818581e+01 4.56818581e+01 9.66456007e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326528e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031672e-02 6.04748900e-01 1.37612096e+00 1.37612096e+00 + 1.76924074e+00 3.98707760e+00 3.98707760e+00 4.18459706e+00 + 6.68835460e+00 6.68835460e+00 6.68835460e+00 9.25958317e+00 + 9.32628671e+00 9.32628671e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235502e+01 2.05528279e+01 2.05528279e+01 + 3.84072161e+01 3.84072161e+01 3.84072161e+01 4.37449913e+01 + 4.56818581e+01 4.56818581e+01 9.66456007e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326528e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564888e-01 1.56299983e+00 3.02275381e+00 3.02275381e+00 + 3.88752845e+00 7.71539988e+00 7.71539988e+00 8.50786973e+00 + 9.62769147e+00 9.62769147e+00 9.62769147e+00 1.77184179e+01 + 1.77184179e+01 1.79337728e+01 2.67422851e+01 2.67422851e+01 + 2.67422851e+01 3.81071756e+01 4.09531917e+01 4.09531917e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309570e-01 -8.69614216e-02 7.94232111e-02 4.22564888e-01 + 4.22564888e-01 5.69452190e-01 1.56299983e+00 1.56299983e+00 + 1.75406776e+00 3.02275381e+00 3.02275381e+00 3.02275381e+00 + 3.88752845e+00 3.88752845e+00 4.43117801e+00 7.71539988e+00 + 7.71539988e+00 7.71539988e+00 8.50786973e+00 8.50786973e+00 + 9.62769147e+00 9.62769147e+00 9.62769147e+00 9.62769147e+00 + 1.03839038e+01 1.77184179e+01 1.77184179e+01 1.77184179e+01 + 1.79337728e+01 1.79337728e+01 2.37490480e+01 2.67422851e+01 + 2.67422851e+01 2.67422851e+01 2.67422851e+01 3.81071756e+01 + 3.81071756e+01 4.09531917e+01 4.09531917e+01 4.09531917e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309570e-01 -8.69614216e-02 7.94232111e-02 4.22564888e-01 + 4.22564888e-01 5.69452190e-01 1.56299983e+00 1.56299983e+00 + 1.75406776e+00 3.02275381e+00 3.02275381e+00 3.02275381e+00 + 3.88752845e+00 3.88752845e+00 4.43117801e+00 7.71539988e+00 + 7.71539988e+00 7.71539988e+00 8.50786973e+00 8.50786973e+00 + 9.62769147e+00 9.62769147e+00 9.62769147e+00 9.62769147e+00 + 1.03839038e+01 1.77184179e+01 1.77184179e+01 1.77184179e+01 + 1.79337728e+01 1.79337728e+01 2.37490480e+01 2.67422851e+01 + 2.67422851e+01 2.67422851e+01 2.67422851e+01 3.81071756e+01 + 3.81071756e+01 4.09531917e+01 4.09531917e+01 4.09531917e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309570e-01 -8.69614216e-02 7.94232111e-02 4.22564888e-01 + 4.22564888e-01 5.69452190e-01 1.56299983e+00 1.56299983e+00 + 1.75406776e+00 3.02275381e+00 3.02275381e+00 3.02275381e+00 + 3.88752845e+00 3.88752845e+00 4.43117801e+00 7.71539988e+00 + 7.71539988e+00 7.71539988e+00 8.50786973e+00 8.50786973e+00 + 9.62769147e+00 9.62769147e+00 9.62769147e+00 9.62769147e+00 + 1.03839038e+01 1.77184179e+01 1.77184179e+01 1.77184179e+01 + 1.79337728e+01 1.79337728e+01 2.37490480e+01 2.67422851e+01 + 2.67422851e+01 2.67422851e+01 2.67422851e+01 3.81071756e+01 + 3.81071756e+01 4.09531917e+01 4.09531917e+01 4.09531917e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089127641088 Ecoul = 24.09376161495307 +cycle= 8 E= -74.3771296614578 delta_E= -2.34e-12 |g|= 2.08e-07 |ddm|= 2.94e-06 + CPU time for cycle= 8 28.21 sec, wall time 7.11 sec +diis-norm(errvec)=2.94084e-07 +diis-c [-6.24839640e-15 1.14591395e-07 2.08735859e-06 -2.41725967e-05 + 1.99816620e-04 -1.27951815e-03 1.70175008e-02 -1.90400390e-01 + 1.17448456e+00] +alpha HOMO (B3u) = -1.33078272029887 LUMO (Ag) = -0.147854078999284 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295394697 LUMO = -0.147854078999284 + mo_energy = [-2.14107718e+01 -2.07155295e+00 -1.47854079e-01 6.47690136e-02 + 6.47690136e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690136e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690136e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690136e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272029888 LUMO = -0.10111058736414 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049329e-02 4.20532866e-01 + 4.20532866e-01 4.91183928e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272029889 LUMO = -0.101110587364006 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049329e-02 4.20532866e-01 + 4.20532866e-01 4.91183928e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272029887 LUMO = -0.101110587364336 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049329e-02 4.20532866e-01 + 4.20532866e-01 4.91183928e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219800419 LUMO = -0.134413341081653 + mo_energy = [-2.12780330e+01 -1.53066220e+00 -1.34413341e-01 7.08031724e-02 + 7.08031724e-02 2.29339146e-01 6.04748922e-01 6.04748922e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031724e-02 6.04748922e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031724e-02 6.04748922e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031724e-02 6.04748922e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299985e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309510e-01 -8.69614196e-02 7.94232172e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299985e+00 1.56299985e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309510e-01 -8.69614196e-02 7.94232172e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299985e+00 1.56299985e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309510e-01 -8.69614196e-02 7.94232172e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299985e+00 1.56299985e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126923942 Ecoul = 24.093761607781595 +cycle= 9 E= -74.3771296614578 delta_E= 0 |g|= 6.95e-09 |ddm|= 4.42e-07 + CPU time for cycle= 9 28.26 sec, wall time 7.12 sec +diis-norm(errvec)=9.82351e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.94121239e-15 5.87340003e-01 9.31860217e-07 -1.13635855e-05 + 9.76342564e-05 -6.29814969e-04 7.78774005e-03 -8.10345831e-02 + 4.86449453e-01] +alpha HOMO (B3u) = -1.33078271797167 LUMO (Ag) = -0.147854078255683 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295129277 LUMO = -0.147854078255683 + mo_energy = [-2.14107718e+01 -2.07155295e+00 -1.47854078e-01 6.47690141e-02 + 6.47690141e-02 1.95618939e-01 5.60649827e-01 5.60649827e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928025e+00 1.65928025e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889046e+00 4.03889046e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330899e+00 9.12330899e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197719e+01 2.00197719e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690141e-02 5.60649827e-01 1.37259028e+00 1.37259028e+00 + 1.65928025e+00 3.96373393e+00 3.96373393e+00 4.03889046e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330899e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690141e-02 5.60649827e-01 1.37259028e+00 1.37259028e+00 + 1.65928025e+00 3.96373393e+00 3.96373393e+00 4.03889046e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330899e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690141e-02 5.60649827e-01 1.37259028e+00 1.37259028e+00 + 1.65928025e+00 3.96373393e+00 3.96373393e+00 4.03889046e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330899e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124974e+00 7.69124974e+00 8.41687098e+00 + 9.61780027e+00 9.61780027e+00 9.61780027e+00 1.76687297e+01 + 1.76687297e+01 1.78393475e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078271797171 LUMO = -0.101110586939011 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049337e-02 4.20532866e-01 + 4.20532866e-01 4.91183930e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986855e+00 7.69124974e+00 + 7.69124974e+00 7.69124974e+00 8.41687098e+00 8.41687098e+00 + 9.61780027e+00 9.61780027e+00 9.61780027e+00 9.61780027e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393475e+01 1.78393475e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078271797188 LUMO = -0.101110586938519 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049337e-02 4.20532866e-01 + 4.20532866e-01 4.91183930e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986855e+00 7.69124974e+00 + 7.69124974e+00 7.69124974e+00 8.41687098e+00 8.41687098e+00 + 9.61780027e+00 9.61780027e+00 9.61780027e+00 9.61780027e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393475e+01 1.78393475e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078271797167 LUMO = -0.101110586938882 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049337e-02 4.20532866e-01 + 4.20532866e-01 4.91183930e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986855e+00 7.69124974e+00 + 7.69124974e+00 7.69124974e+00 8.41687098e+00 8.41687098e+00 + 9.61780027e+00 9.61780027e+00 9.61780027e+00 9.61780027e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393475e+01 1.78393475e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219204945 LUMO = -0.134413340824735 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031725e-02 + 7.08031725e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612098e+00 1.37612098e+00 1.37612098e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730927e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958325e+00 9.25958325e+00 9.32628679e+00 9.32628679e+00 + 9.32628679e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031725e-02 6.04748923e-01 1.37612098e+00 1.37612098e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958325e+00 + 9.32628679e+00 9.32628679e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031725e-02 6.04748923e-01 1.37612098e+00 1.37612098e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958325e+00 + 9.32628679e+00 9.32628679e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031725e-02 6.04748923e-01 1.37612098e+00 1.37612098e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958325e+00 + 9.32628679e+00 9.32628679e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786981e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256480e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309505e-01 -8.69614193e-02 7.94232180e-02 4.22564892e-01 + 4.22564892e-01 5.69452209e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117807e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786981e+00 8.50786981e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256480e+01 9.13256480e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309505e-01 -8.69614193e-02 7.94232180e-02 4.22564892e-01 + 4.22564892e-01 5.69452209e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117807e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786981e+00 8.50786981e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256480e+01 9.13256480e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309505e-01 -8.69614193e-02 7.94232180e-02 4.22564892e-01 + 4.22564892e-01 5.69452209e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117807e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786981e+00 8.50786981e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256480e+01 9.13256480e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126057213 Ecoul = 24.09376159911437 +cycle= 10 E= -74.3771296614578 delta_E= 5.68e-14 |g|= 4.88e-09 |ddm|= 7.65e-09 + CPU time for cycle= 10 28.19 sec, wall time 7.10 sec +diis-norm(errvec)=6.89494e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.46267161e-15 3.65188595e-01 3.65370580e-01 -2.03044122e-06 + 2.91767288e-05 -2.16752986e-04 3.54212189e-03 -4.48812477e-02 + 3.10969557e-01] +alpha HOMO (B3u) = -1.33078271930882 LUMO (Ag) = -0.147854078404788 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295292573 LUMO = -0.147854078404788 + mo_energy = [-2.14107718e+01 -2.07155295e+00 -1.47854078e-01 6.47690140e-02 + 6.47690140e-02 1.95618939e-01 5.60649827e-01 5.60649827e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928025e+00 1.65928025e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889046e+00 4.03889046e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197719e+01 2.00197719e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690140e-02 5.60649827e-01 1.37259028e+00 1.37259028e+00 + 1.65928025e+00 3.96373393e+00 3.96373393e+00 4.03889046e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690140e-02 5.60649827e-01 1.37259028e+00 1.37259028e+00 + 1.65928025e+00 3.96373393e+00 3.96373393e+00 4.03889046e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690140e-02 5.60649827e-01 1.37259028e+00 1.37259028e+00 + 1.65928025e+00 3.96373393e+00 3.96373393e+00 4.03889046e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124974e+00 7.69124974e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078271930886 LUMO = -0.101110587005827 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049336e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124974e+00 + 7.69124974e+00 7.69124974e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078271930917 LUMO = -0.101110587006102 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049336e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124974e+00 + 7.69124974e+00 7.69124974e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078271930882 LUMO = -0.101110587005878 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049336e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124974e+00 + 7.69124974e+00 7.69124974e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219303702 LUMO = -0.134413340869566 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031724e-02 + 7.08031724e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958325e+00 9.25958325e+00 9.32628679e+00 9.32628679e+00 + 9.32628679e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031724e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958325e+00 + 9.32628679e+00 9.32628679e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031724e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958325e+00 + 9.32628679e+00 9.32628679e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031724e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958325e+00 + 9.32628679e+00 9.32628679e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786981e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256480e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309506e-01 -8.69614193e-02 7.94232178e-02 4.22564892e-01 + 4.22564892e-01 5.69452208e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117807e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786981e+00 8.50786981e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256480e+01 9.13256480e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309506e-01 -8.69614193e-02 7.94232178e-02 4.22564892e-01 + 4.22564892e-01 5.69452208e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117807e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786981e+00 8.50786981e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256480e+01 9.13256480e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309506e-01 -8.69614193e-02 7.94232178e-02 4.22564892e-01 + 4.22564892e-01 5.69452208e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117807e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786981e+00 8.50786981e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256480e+01 9.13256480e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126286889 Ecoul = 24.09376160141107 +cycle= 11 E= -74.3771296614578 delta_E= -5.68e-14 |g|= 3.61e-09 |ddm|= 3.11e-09 + CPU time for cycle= 11 28.20 sec, wall time 7.36 sec +diis-norm(errvec)=5.09831e-09 +Linear dependence found in DIIS error vectors. +diis-c [-7.18734547e-17 3.30553114e-01 3.40255186e-01 3.38748429e-01 + 7.46091919e-08 -3.75989139e-06 6.78491114e-05 -1.90509033e-04 + -9.43038425e-03] +alpha HOMO (B3u) = -1.33078272188791 LUMO (Ag) = -0.147854078609005 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295660753 LUMO = -0.147854078609005 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197719e+01 2.00197719e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272188796 LUMO = -0.101110587056703 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272188794 LUMO = -0.101110587056884 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272188791 LUMO = -0.101110587056822 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219499749 LUMO = -0.134413340967164 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126519998 Ecoul = 24.09376160374216 +cycle= 12 E= -74.3771296614578 delta_E= 0 |g|= 6.52e-10 |ddm|= 4.76e-09 + CPU time for cycle= 12 28.34 sec, wall time 7.14 sec +diis-norm(errvec)=9.22094e-10 +Linear dependence found in DIIS error vectors. +diis-c [-7.53035503e-17 2.48091861e-01 2.53459408e-01 2.52517457e-01 + 2.53939009e-01 -2.35490928e-06 4.13939440e-05 -1.80618520e-05 + -8.02871229e-03] +alpha HOMO (B2u) = -1.33078272192031 LUMO (Ag) = -0.147854078611801 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295668237 LUMO = -0.147854078611801 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197719e+01 2.00197719e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197719e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272192035 LUMO = -0.101110587057588 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272192031 LUMO = -0.101110587057474 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272192032 LUMO = -0.101110587057649 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219497223 LUMO = -0.134413340966615 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126519103 Ecoul = 24.093761603733213 +cycle= 13 E= -74.3771296614578 delta_E= 0 |g|= 5.1e-10 |ddm|= 4.54e-10 + CPU time for cycle= 13 28.35 sec, wall time 7.15 sec +diis-norm(errvec)=7.20852e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.96580340e-16 1.97482640e-01 2.01981478e-01 2.01233139e-01 + 2.02427588e-01 2.02470005e-01 1.31705236e-05 -3.80393238e-06 + -5.60421677e-03] +alpha HOMO (B3u) = -1.3307827218725 LUMO (Ag) = -0.147854078611012 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295665755 LUMO = -0.147854078611012 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272187264 LUMO = -0.101110587055913 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272187252 LUMO = -0.101110587055899 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.3307827218725 LUMO = -0.101110587055999 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219518417 LUMO = -0.134413340978817 + mo_energy = [-2.12780330e+01 -1.53066220e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912650208 Ecoul = 24.093761603563024 +cycle= 14 E= -74.3771296614578 delta_E= 4.26e-14 |g|= 6.19e-10 |ddm|= 4.73e-10 + CPU time for cycle= 14 28.30 sec, wall time 7.14 sec +diis-norm(errvec)=8.74786e-10 +Linear dependence found in DIIS error vectors. +diis-c [-5.68267397e-17 1.64819029e-01 1.67798301e-01 1.67422766e-01 + 1.68717684e-01 1.68751486e-01 1.68846178e-01 2.28201155e-04 + -6.58364500e-03] +alpha HOMO (B1u) = -1.33078272195241 LUMO (Ag) = -0.147854078620556 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295676875 LUMO = -0.147854078620556 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272195241 LUMO = -0.101110587057875 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272195259 LUMO = -0.101110587057965 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272195262 LUMO = -0.101110587057814 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219526081 LUMO = -0.134413340981965 + mo_energy = [-2.12780330e+01 -1.53066220e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126502775 Ecoul = 24.093761603569984 +cycle= 15 E= -74.3771296614578 delta_E= 1.42e-14 |g|= 5.69e-10 |ddm|= 6.49e-10 + CPU time for cycle= 15 28.24 sec, wall time 7.12 sec +diis-norm(errvec)=8.05966e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 1.83609341e-16 1.41999539e-01 1.42936258e-01 1.42811645e-01 + 1.43916397e-01 1.43934885e-01 1.43978763e-01 1.43990577e-01 + -3.56806337e-03] +alpha HOMO (B3u) = -1.33078272191237 LUMO (Ag) = -0.147854078621598 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295674787 LUMO = -0.147854078621598 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272191258 LUMO = -0.101110587057389 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272191266 LUMO = -0.10111058705728 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272191237 LUMO = -0.101110587057618 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219518073 LUMO = -0.134413340978747 + mo_energy = [-2.12780330e+01 -1.53066220e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126498237 Ecoul = 24.093761603524545 +cycle= 16 E= -74.3771296614578 delta_E= -7.11e-14 |g|= 5.01e-10 |ddm|= 5.18e-10 + CPU time for cycle= 16 28.30 sec, wall time 7.14 sec +diis-norm(errvec)=7.09644e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272195155 LUMO (Ag) = -0.147854078623183 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295672906 LUMO = -0.147854078623183 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272195155 LUMO = -0.101110587059062 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272195174 LUMO = -0.101110587059113 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272195172 LUMO = -0.101110587059212 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219513237 LUMO = -0.134413340977656 + mo_energy = [-2.12780330e+01 -1.53066220e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912649628 Ecoul = 24.093761603505016 +cycle= 17 E= -74.3771296614578 delta_E= 4.26e-14 |g|= 4.56e-10 |ddm|= 2.22e-10 + CPU time for cycle= 17 28.34 sec, wall time 7.15 sec +diis-norm(errvec)=6.46788e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272201537 LUMO (Ag) = -0.147854078626195 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295684768 LUMO = -0.147854078626195 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272201537 LUMO = -0.10111058705985 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272201552 LUMO = -0.101110587059222 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.3307827220154 LUMO = -0.101110587059506 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.5306621951007 LUMO = -0.134413340975085 + mo_energy = [-2.12780330e+01 -1.53066220e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912650423 Ecoul = 24.093761603584536 +cycle= 18 E= -74.3771296614578 delta_E= 2.84e-14 |g|= 2.99e-10 |ddm|= 4.17e-10 + CPU time for cycle= 18 28.34 sec, wall time 7.14 sec +diis-norm(errvec)=4.24148e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.3307827219825 LUMO (Ag) = -0.147854078625116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295684519 LUMO = -0.147854078625116 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.3307827219825 LUMO = -0.101110587058578 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198266 LUMO = -0.101110587058817 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198268 LUMO = -0.101110587059038 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219501101 LUMO = -0.134413340972024 + mo_energy = [-2.12780330e+01 -1.53066220e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126500708 Ecoul = 24.09376160354919 +cycle= 19 E= -74.3771296614579 delta_E= -1.42e-13 |g|= 2.02e-10 |ddm|= 5.65e-10 + CPU time for cycle= 19 28.20 sec, wall time 7.11 sec +diis-norm(errvec)=2.87089e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272196494 LUMO (Ag) = -0.147854078624483 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295685802 LUMO = -0.147854078624483 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272196503 LUMO = -0.101110587058697 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272196498 LUMO = -0.10111058705844 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272196494 LUMO = -0.101110587058263 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.5306621949674 LUMO = -0.134413340969783 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126498372 Ecoul = 24.093761603525806 +cycle= 20 E= -74.3771296614579 delta_E= -1.42e-14 |g|= 1.37e-10 |ddm|= 3.68e-10 + CPU time for cycle= 20 28.23 sec, wall time 7.12 sec +diis-norm(errvec)=1.90493e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272196857 LUMO (Ag) = -0.147854078625763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295686572 LUMO = -0.147854078625763 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272196857 LUMO = -0.101110587058755 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272196859 LUMO = -0.101110587058498 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272196876 LUMO = -0.101110587058434 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.5306621949648 LUMO = -0.134413340970569 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126498432 Ecoul = 24.093761603526506 +cycle= 21 E= -74.3771296614578 delta_E= 9.95e-14 |g|= 1.33e-10 |ddm|= 4.76e-10 + CPU time for cycle= 21 28.28 sec, wall time 7.13 sec +diis-norm(errvec)=1.89091e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272197157 LUMO (Ag) = -0.147854078626808 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295687253 LUMO = -0.147854078626808 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272197161 LUMO = -0.101110587058408 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272197157 LUMO = -0.101110587058265 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272197164 LUMO = -0.101110587058379 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219496371 LUMO = -0.134413340969917 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912649843 Ecoul = 24.09376160352648 +cycle= 22 E= -74.3771296614578 delta_E= 0 |g|= 1.27e-10 |ddm|= 3.42e-10 + CPU time for cycle= 22 28.26 sec, wall time 7.12 sec +diis-norm(errvec)=1.82739e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272197566 LUMO (Ag) = -0.147854078626579 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.071552956879 LUMO = -0.147854078626579 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.3307827219758 LUMO = -0.10111058705874 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272197572 LUMO = -0.101110587058673 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272197566 LUMO = -0.101110587058777 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219495268 LUMO = -0.134413340969343 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126499233 Ecoul = 24.09376160353452 +cycle= 23 E= -74.3771296614578 delta_E= 0 |g|= 1.17e-10 |ddm|= 4.53e-10 + CPU time for cycle= 23 28.22 sec, wall time 7.11 sec +diis-norm(errvec)=1.59357e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272198014 LUMO (Ag) = -0.147854078627299 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295688667 LUMO = -0.147854078627299 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272198029 LUMO = -0.101110587058456 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198019 LUMO = -0.101110587058475 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198014 LUMO = -0.101110587058606 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219494133 LUMO = -0.134413340968751 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126500269 Ecoul = 24.09376160354485 +cycle= 24 E= -74.3771296614578 delta_E= -2.84e-14 |g|= 9.51e-11 |ddm|= 5.31e-10 + CPU time for cycle= 24 28.32 sec, wall time 7.14 sec +diis-norm(errvec)=1.41074e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272198346 LUMO (Ag) = -0.147854078626757 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295689135 LUMO = -0.147854078626757 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.3307827219837 LUMO = -0.101110587058876 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198363 LUMO = -0.101110587058829 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198346 LUMO = -0.10111058705834 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219492977 LUMO = -0.134413340968823 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912650112 Ecoul = 24.093761603553325 +cycle= 25 E= -74.3771296614579 delta_E= -2.84e-14 |g|= 6.68e-11 |ddm|= 5.66e-10 + CPU time for cycle= 25 28.23 sec, wall time 7.11 sec +diis-norm(errvec)=9.7632e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272198557 LUMO (Ag) = -0.147854078626629 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295689799 LUMO = -0.147854078626629 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272198569 LUMO = -0.101110587058452 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198557 LUMO = -0.101110587058928 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198561 LUMO = -0.101110587058725 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219492136 LUMO = -0.134413340968266 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126501682 Ecoul = 24.09376160355892 +cycle= 26 E= -74.3771296614579 delta_E= -2.84e-14 |g|= 5.55e-11 |ddm|= 4.32e-10 + CPU time for cycle= 26 28.26 sec, wall time 7.49 sec +diis-norm(errvec)=9.03076e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272198729 LUMO (Ag) = -0.147854078626763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690172 LUMO = -0.147854078626763 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272198734 LUMO = -0.10111058705842 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198746 LUMO = -0.101110587058727 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198729 LUMO = -0.101110587058904 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219491482 LUMO = -0.134413340967319 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126502293 Ecoul = 24.093761603565056 +cycle= 27 E= -74.3771296614579 delta_E= 2.84e-14 |g|= 5.03e-11 |ddm|= 2.4e-10 + CPU time for cycle= 27 28.23 sec, wall time 7.11 sec +diis-norm(errvec)=7.63262e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272198793 LUMO (Ag) = -0.147854078626403 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690353 LUMO = -0.147854078626403 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272198832 LUMO = -0.101110587058599 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198823 LUMO = -0.101110587058705 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198793 LUMO = -0.101110587058603 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219491159 LUMO = -0.13441334096725 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126502667 Ecoul = 24.093761603568755 +cycle= 28 E= -74.3771296614579 delta_E= -4.26e-14 |g|= 5.11e-11 |ddm|= 6.62e-10 + CPU time for cycle= 28 28.22 sec, wall time 7.11 sec +diis-norm(errvec)=7.55328e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272198853 LUMO (Ag) = -0.147854078626769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690527 LUMO = -0.147854078626769 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272198867 LUMO = -0.101110587058642 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198867 LUMO = -0.101110587058549 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198853 LUMO = -0.101110587058759 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219490842 LUMO = -0.134413340967598 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126502871 Ecoul = 24.093761603570847 +cycle= 29 E= -74.3771296614579 delta_E= 4.26e-14 |g|= 5.03e-11 |ddm|= 4.46e-10 + CPU time for cycle= 29 28.31 sec, wall time 7.14 sec +diis-norm(errvec)=8.03289e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272198893 LUMO (Ag) = -0.147854078626728 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690584 LUMO = -0.147854078626728 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272198896 LUMO = -0.101110587058355 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198912 LUMO = -0.101110587058411 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198893 LUMO = -0.101110587058938 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219490407 LUMO = -0.134413340967745 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126503148 Ecoul = 24.093761603573668 +cycle= 30 E= -74.3771296614578 delta_E= 5.68e-14 |g|= 4.67e-11 |ddm|= 3.57e-10 + CPU time for cycle= 30 28.38 sec, wall time 7.16 sec +diis-norm(errvec)=6.08305e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272198925 LUMO (Ag) = -0.1478540786269 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690555 LUMO = -0.1478540786269 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272198934 LUMO = -0.101110587058365 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198925 LUMO = -0.101110587058278 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198946 LUMO = -0.101110587058497 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219490153 LUMO = -0.134413340966996 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126503514 Ecoul = 24.09376160357725 +cycle= 31 E= -74.3771296614579 delta_E= -7.11e-14 |g|= 3.53e-11 |ddm|= 1.28e-10 + CPU time for cycle= 31 28.31 sec, wall time 7.13 sec +diis-norm(errvec)=3.50688e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272198937 LUMO (Ag) = -0.147854078627047 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690627 LUMO = -0.147854078627047 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272198937 LUMO = -0.101110587058498 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198959 LUMO = -0.101110587058556 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198956 LUMO = -0.101110587058914 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219489814 LUMO = -0.134413340966751 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126503505 Ecoul = 24.093761603577207 +cycle= 32 E= -74.3771296614578 delta_E= 4.26e-14 |g|= 3.95e-11 |ddm|= 3.47e-10 + CPU time for cycle= 32 28.32 sec, wall time 7.14 sec +diis-norm(errvec)=4.28004e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272198964 LUMO (Ag) = -0.147854078627191 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715529569063 LUMO = -0.147854078627191 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272198964 LUMO = -0.101110587058482 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198985 LUMO = -0.1011105870585 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272198975 LUMO = -0.101110587058754 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219489699 LUMO = -0.134413340966159 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912650356 Ecoul = 24.09376160357769 +cycle= 33 E= -74.3771296614579 delta_E= -7.11e-14 |g|= 5.61e-11 |ddm|= 5.61e-10 + CPU time for cycle= 33 28.25 sec, wall time 7.12 sec +diis-norm(errvec)=8.49611e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272198986 LUMO (Ag) = -0.147854078626783 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690791 LUMO = -0.147854078626783 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199003 LUMO = -0.101110587058158 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272198986 LUMO = -0.101110587058406 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199002 LUMO = -0.101110587058721 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219489429 LUMO = -0.134413340966052 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126503789 Ecoul = 24.093761603580106 +cycle= 34 E= -74.3771296614578 delta_E= 1.28e-13 |g|= 6.45e-11 |ddm|= 4.8e-10 + CPU time for cycle= 34 28.24 sec, wall time 7.11 sec +diis-norm(errvec)=8.79657e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199009 LUMO (Ag) = -0.147854078626424 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690793 LUMO = -0.147854078626424 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199017 LUMO = -0.101110587058674 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199009 LUMO = -0.101110587058393 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199029 LUMO = -0.101110587059067 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.5306621948937 LUMO = -0.134413340966328 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126503953 Ecoul = 24.093761603581697 +cycle= 35 E= -74.3771296614578 delta_E= -4.26e-14 |g|= 8.85e-11 |ddm|= 6.07e-10 + CPU time for cycle= 35 28.22 sec, wall time 7.11 sec +diis-norm(errvec)=1.15489e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199002 LUMO (Ag) = -0.147854078627572 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690763 LUMO = -0.147854078627572 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199006 LUMO = -0.101110587058259 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199013 LUMO = -0.101110587058596 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199002 LUMO = -0.101110587058508 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219489242 LUMO = -0.134413340965925 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504079 Ecoul = 24.093761603582955 +cycle= 36 E= -74.3771296614578 delta_E= -1.42e-14 |g|= 3.47e-11 |ddm|= 6.46e-10 + CPU time for cycle= 36 28.21 sec, wall time 7.11 sec +diis-norm(errvec)=5.15857e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199013 LUMO (Ag) = -0.147854078626853 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690817 LUMO = -0.147854078626853 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199013 LUMO = -0.101110587058519 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199029 LUMO = -0.101110587058197 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199044 LUMO = -0.101110587058913 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219489256 LUMO = -0.134413340966057 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126503965 Ecoul = 24.0937616035818 +cycle= 37 E= -74.3771296614579 delta_E= -1.42e-14 |g|= 5.16e-11 |ddm|= 3.12e-10 + CPU time for cycle= 37 28.19 sec, wall time 7.10 sec +diis-norm(errvec)=6.48736e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199019 LUMO (Ag) = -0.147854078627137 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690904 LUMO = -0.147854078627137 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199026 LUMO = -0.101110587058264 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199019 LUMO = -0.101110587058689 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199045 LUMO = -0.101110587058958 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219489016 LUMO = -0.134413340966712 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504143 Ecoul = 24.093761603583552 +cycle= 38 E= -74.3771296614579 delta_E= -1.42e-14 |g|= 3.55e-11 |ddm|= 4.25e-10 + CPU time for cycle= 38 28.24 sec, wall time 7.11 sec +diis-norm(errvec)=5.09568e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199008 LUMO (Ag) = -0.147854078626267 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690868 LUMO = -0.147854078626267 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199008 LUMO = -0.101110587058898 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199025 LUMO = -0.101110587058611 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199027 LUMO = -0.101110587058834 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488976 LUMO = -0.134413340966798 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504261 Ecoul = 24.093761603584763 +cycle= 39 E= -74.3771296614578 delta_E= 2.84e-14 |g|= 5.11e-11 |ddm|= 5.41e-10 + CPU time for cycle= 39 28.25 sec, wall time 7.11 sec +diis-norm(errvec)=7.29393e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199037 LUMO (Ag) = -0.147854078626338 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690855 LUMO = -0.147854078626338 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199037 LUMO = -0.101110587058478 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199046 LUMO = -0.101110587058316 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199049 LUMO = -0.101110587058633 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488897 LUMO = -0.134413340966565 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504056 Ecoul = 24.093761603582706 +cycle= 40 E= -74.3771296614579 delta_E= -1.42e-14 |g|= 2.73e-11 |ddm|= 5.42e-10 + CPU time for cycle= 40 28.28 sec, wall time 7.13 sec +diis-norm(errvec)=4.70888e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199023 LUMO (Ag) = -0.147854078626821 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690901 LUMO = -0.147854078626821 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199041 LUMO = -0.101110587058857 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199061 LUMO = -0.101110587058524 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199023 LUMO = -0.101110587059079 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488904 LUMO = -0.134413340966746 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504244 Ecoul = 24.093761603584554 +cycle= 41 E= -74.3771296614579 delta_E= -2.84e-14 |g|= 7.91e-11 |ddm|= 5.07e-10 + CPU time for cycle= 41 28.25 sec, wall time 7.12 sec +diis-norm(errvec)=1.25664e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199024 LUMO (Ag) = -0.147854078626653 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690804 LUMO = -0.147854078626653 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199024 LUMO = -0.101110587058685 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199034 LUMO = -0.101110587058667 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199042 LUMO = -0.101110587058618 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219489009 LUMO = -0.134413340965706 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.470891265044 Ecoul = 24.093761603586117 +cycle= 42 E= -74.3771296614579 delta_E= 0 |g|= 3.38e-11 |ddm|= 7.95e-10 + CPU time for cycle= 42 28.27 sec, wall time 7.12 sec +diis-norm(errvec)=5.30451e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199047 LUMO (Ag) = -0.147854078626278 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690846 LUMO = -0.147854078626278 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199047 LUMO = -0.101110587058491 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199055 LUMO = -0.101110587058425 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199058 LUMO = -0.101110587058596 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488807 LUMO = -0.134413340966236 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504324 Ecoul = 24.09376160358542 +cycle= 43 E= -74.3771296614578 delta_E= 7.11e-14 |g|= 7.32e-11 |ddm|= 2.27e-10 + CPU time for cycle= 43 28.24 sec, wall time 7.11 sec +diis-norm(errvec)=9.61842e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199052 LUMO (Ag) = -0.147854078626657 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690909 LUMO = -0.147854078626657 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199064 LUMO = -0.101110587058372 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199052 LUMO = -0.101110587058363 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199063 LUMO = -0.101110587058474 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488812 LUMO = -0.13441334096642 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504231 Ecoul = 24.09376160358445 +cycle= 44 E= -74.3771296614579 delta_E= -4.26e-14 |g|= 8.35e-11 |ddm|= 3.92e-10 + CPU time for cycle= 44 28.21 sec, wall time 7.11 sec +diis-norm(errvec)=1.11768e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199034 LUMO (Ag) = -0.147854078626904 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690875 LUMO = -0.147854078626904 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199094 LUMO = -0.10111058705823 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199038 LUMO = -0.101110587058709 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199034 LUMO = -0.101110587058508 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488765 LUMO = -0.13441334096653 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504193 Ecoul = 24.09376160358409 +cycle= 45 E= -74.3771296614578 delta_E= 1.42e-14 |g|= 4.27e-11 |ddm|= 4e-10 + CPU time for cycle= 45 28.20 sec, wall time 7.11 sec +diis-norm(errvec)=7.13514e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3307827219904 LUMO (Ag) = -0.147854078627166 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690863 LUMO = -0.147854078627166 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.3307827219907 LUMO = -0.1011105870592 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.3307827219904 LUMO = -0.101110587058321 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199051 LUMO = -0.101110587058937 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488877 LUMO = -0.134413340966031 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504234 Ecoul = 24.093761603584497 +cycle= 46 E= -74.3771296614578 delta_E= 0 |g|= 7.57e-11 |ddm|= 3.55e-10 + CPU time for cycle= 46 28.21 sec, wall time 7.12 sec +diis-norm(errvec)=9.25359e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199052 LUMO (Ag) = -0.147854078627321 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690937 LUMO = -0.147854078627321 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199064 LUMO = -0.101110587058274 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199052 LUMO = -0.101110587058318 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199062 LUMO = -0.10111058705813 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488828 LUMO = -0.134413340965867 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504332 Ecoul = 24.093761603585456 +cycle= 47 E= -74.3771296614579 delta_E= -2.84e-14 |g|= 6.28e-11 |ddm|= 4.46e-10 + CPU time for cycle= 47 28.24 sec, wall time 7.11 sec +diis-norm(errvec)=8.43117e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199062 LUMO (Ag) = -0.147854078626426 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690895 LUMO = -0.147854078626426 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199076 LUMO = -0.101110587058606 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.3307827219907 LUMO = -0.101110587058427 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199062 LUMO = -0.101110587058993 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488688 LUMO = -0.134413340966444 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504444 Ecoul = 24.093761603586593 +cycle= 48 E= -74.3771296614578 delta_E= 2.84e-14 |g|= 3.85e-11 |ddm|= 5.99e-10 + CPU time for cycle= 48 28.23 sec, wall time 7.11 sec +diis-norm(errvec)=6.80698e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199046 LUMO (Ag) = -0.147854078626828 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690991 LUMO = -0.147854078626828 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199057 LUMO = -0.101110587058927 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199063 LUMO = -0.10111058705861 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199046 LUMO = -0.101110587058853 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488744 LUMO = -0.134413340966053 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504365 Ecoul = 24.093761603585783 +cycle= 49 E= -74.3771296614579 delta_E= -2.84e-14 |g|= 4.27e-11 |ddm|= 5.22e-10 + CPU time for cycle= 49 28.26 sec, wall time 7.12 sec +diis-norm(errvec)=7.27905e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199034 LUMO (Ag) = -0.147854078627005 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690914 LUMO = -0.147854078627005 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199063 LUMO = -0.101110587058712 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199059 LUMO = -0.101110587058204 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199034 LUMO = -0.101110587058643 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488658 LUMO = -0.134413340966275 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504332 Ecoul = 24.09376160358549 +cycle= 50 E= -74.3771296614578 delta_E= 4.26e-14 |g|= 3.16e-11 |ddm|= 5.23e-10 + CPU time for cycle= 50 28.27 sec, wall time 7.12 sec +diis-norm(errvec)=5.54456e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199062 LUMO (Ag) = -0.147854078626415 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715529569085 LUMO = -0.147854078626415 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199062 LUMO = -0.101110587058497 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199065 LUMO = -0.101110587058765 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199064 LUMO = -0.101110587058996 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488878 LUMO = -0.134413340966244 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504335 Ecoul = 24.093761603585495 +cycle= 51 E= -74.3771296614579 delta_E= -2.84e-14 |g|= 4.17e-11 |ddm|= 4.61e-10 + CPU time for cycle= 51 28.26 sec, wall time 7.12 sec +diis-norm(errvec)=4.6379e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3307827219904 LUMO (Ag) = -0.147854078626815 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690872 LUMO = -0.147854078626815 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.3307827219907 LUMO = -0.101110587058496 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.3307827219904 LUMO = -0.1011105870586 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199071 LUMO = -0.101110587058081 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488794 LUMO = -0.134413340966421 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504457 Ecoul = 24.093761603586692 +cycle= 52 E= -74.3771296614579 delta_E= -1.42e-14 |g|= 8.66e-11 |ddm|= 4.47e-10 + CPU time for cycle= 52 28.22 sec, wall time 7.11 sec +diis-norm(errvec)=9.6407e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199063 LUMO (Ag) = -0.147854078626911 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690844 LUMO = -0.147854078626911 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199071 LUMO = -0.101110587058955 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199063 LUMO = -0.101110587058628 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199074 LUMO = -0.101110587058505 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488766 LUMO = -0.134413340966505 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504316 Ecoul = 24.093761603585314 +cycle= 53 E= -74.3771296614578 delta_E= 2.84e-14 |g|= 6.23e-11 |ddm|= 6.62e-10 + CPU time for cycle= 53 28.17 sec, wall time 7.09 sec +diis-norm(errvec)=7.8435e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199035 LUMO (Ag) = -0.147854078626355 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690934 LUMO = -0.147854078626355 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199074 LUMO = -0.101110587058575 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199053 LUMO = -0.101110587058757 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199035 LUMO = -0.101110587058404 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488742 LUMO = -0.134413340966096 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912650421 Ecoul = 24.09376160358428 +cycle= 54 E= -74.3771296614578 delta_E= 2.84e-14 |g|= 3.76e-11 |ddm|= 2.82e-10 + CPU time for cycle= 54 28.16 sec, wall time 7.09 sec +diis-norm(errvec)=4.44616e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199032 LUMO (Ag) = -0.147854078626782 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690859 LUMO = -0.147854078626782 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199066 LUMO = -0.101110587058141 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199065 LUMO = -0.101110587058622 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199032 LUMO = -0.101110587058734 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488731 LUMO = -0.134413340966199 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504382 Ecoul = 24.09376160358596 +cycle= 55 E= -74.3771296614579 delta_E= -4.26e-14 |g|= 2.26e-11 |ddm|= 3.9e-10 + CPU time for cycle= 55 28.22 sec, wall time 7.12 sec +diis-norm(errvec)=3.85373e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199039 LUMO (Ag) = -0.147854078625919 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690896 LUMO = -0.147854078625919 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199073 LUMO = -0.101110587059004 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199071 LUMO = -0.101110587058917 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199039 LUMO = -0.101110587058578 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488673 LUMO = -0.134413340966351 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504339 Ecoul = 24.093761603585577 +cycle= 56 E= -74.3771296614578 delta_E= 4.26e-14 |g|= 6.26e-11 |ddm|= 3.9e-10 + CPU time for cycle= 56 28.23 sec, wall time 7.11 sec +diis-norm(errvec)=9.09758e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199062 LUMO (Ag) = -0.147854078626439 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690913 LUMO = -0.147854078626439 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199081 LUMO = -0.101110587058567 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199065 LUMO = -0.101110587058384 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199062 LUMO = -0.101110587058798 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.5306621948872 LUMO = -0.134413340965932 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504446 Ecoul = 24.093761603586632 +cycle= 57 E= -74.3771296614578 delta_E= -1.42e-14 |g|= 4.57e-11 |ddm|= 5.26e-10 + CPU time for cycle= 57 28.25 sec, wall time 7.12 sec +diis-norm(errvec)=6.19062e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199046 LUMO (Ag) = -0.147854078626592 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690845 LUMO = -0.147854078626592 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.3307827219905 LUMO = -0.101110587058878 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199046 LUMO = -0.101110587058695 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199047 LUMO = -0.101110587058831 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488645 LUMO = -0.134413340966459 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504346 Ecoul = 24.093761603585587 +cycle= 58 E= -74.3771296614579 delta_E= -4.26e-14 |g|= 1.72e-11 |ddm|= 5.87e-10 + CPU time for cycle= 58 28.24 sec, wall time 7.12 sec +diis-norm(errvec)=2.76123e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199037 LUMO (Ag) = -0.147854078626071 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690864 LUMO = -0.147854078626071 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199067 LUMO = -0.101110587058519 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199054 LUMO = -0.10111058705877 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199037 LUMO = -0.101110587058808 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488748 LUMO = -0.134413340966882 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504356 Ecoul = 24.093761603585747 +cycle= 59 E= -74.3771296614578 delta_E= 5.68e-14 |g|= 4.55e-11 |ddm|= 2.61e-10 + CPU time for cycle= 59 28.29 sec, wall time 7.13 sec +diis-norm(errvec)=6.8118e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199053 LUMO (Ag) = -0.147854078626662 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690867 LUMO = -0.147854078626662 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199076 LUMO = -0.101110587058953 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199069 LUMO = -0.101110587058602 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199053 LUMO = -0.101110587058901 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488667 LUMO = -0.134413340965978 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.470891265044 Ecoul = 24.093761603586216 +cycle= 60 E= -74.3771296614578 delta_E= 2.84e-14 |g|= 6.39e-11 |ddm|= 3.11e-10 + CPU time for cycle= 60 28.26 sec, wall time 7.12 sec +diis-norm(errvec)=1.17274e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199041 LUMO (Ag) = -0.147854078626216 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690893 LUMO = -0.147854078626216 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199075 LUMO = -0.101110587058633 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.3307827219905 LUMO = -0.10111058705849 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199041 LUMO = -0.101110587058997 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488761 LUMO = -0.134413340965886 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504349 Ecoul = 24.093761603585655 +cycle= 61 E= -74.3771296614578 delta_E= -5.68e-14 |g|= 3e-11 |ddm|= 4.82e-10 + CPU time for cycle= 61 28.28 sec, wall time 7.12 sec +diis-norm(errvec)=3.44698e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199059 LUMO (Ag) = -0.147854078625648 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690833 LUMO = -0.147854078625648 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199059 LUMO = -0.101110587058426 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199061 LUMO = -0.101110587058434 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199081 LUMO = -0.101110587059004 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488728 LUMO = -0.134413340966432 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504446 Ecoul = 24.09376160358655 +cycle= 62 E= -74.3771296614579 delta_E= -5.68e-14 |g|= 3.11e-11 |ddm|= 5.8e-10 + CPU time for cycle= 62 28.31 sec, wall time 7.13 sec +diis-norm(errvec)=3.87951e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.3307827219905 LUMO (Ag) = -0.147854078625847 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690912 LUMO = -0.147854078625847 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199057 LUMO = -0.101110587058587 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.3307827219906 LUMO = -0.101110587058319 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.3307827219905 LUMO = -0.101110587058708 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.5306621948875 LUMO = -0.134413340966263 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504362 Ecoul = 24.093761603585754 +cycle= 63 E= -74.3771296614579 delta_E= 2.84e-14 |g|= 4.07e-11 |ddm|= 2.43e-10 + CPU time for cycle= 63 28.24 sec, wall time 7.12 sec +diis-norm(errvec)=5.58474e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199047 LUMO (Ag) = -0.147854078627615 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690807 LUMO = -0.147854078627615 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199064 LUMO = -0.101110587058183 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199075 LUMO = -0.101110587058546 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199047 LUMO = -0.1011105870588 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488715 LUMO = -0.13441334096618 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504324 Ecoul = 24.093761603585364 +cycle= 64 E= -74.3771296614579 delta_E= 0 |g|= 8.95e-11 |ddm|= 4.85e-10 + CPU time for cycle= 64 28.21 sec, wall time 7.11 sec +diis-norm(errvec)=1.03745e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199041 LUMO (Ag) = -0.147854078626142 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690887 LUMO = -0.147854078626142 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199041 LUMO = -0.101110587058379 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199081 LUMO = -0.101110587058727 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199071 LUMO = -0.101110587058708 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488757 LUMO = -0.134413340966355 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504463 Ecoul = 24.093761603586785 +cycle= 65 E= -74.3771296614578 delta_E= 2.84e-14 |g|= 4.85e-11 |ddm|= 6.55e-10 + CPU time for cycle= 65 28.22 sec, wall time 7.11 sec +diis-norm(errvec)=5.50225e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199053 LUMO (Ag) = -0.147854078626182 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690942 LUMO = -0.147854078626182 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199053 LUMO = -0.101110587058756 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199068 LUMO = -0.101110587058399 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199065 LUMO = -0.101110587058719 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488722 LUMO = -0.134413340965986 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504343 Ecoul = 24.09376160358555 +cycle= 66 E= -74.3771296614579 delta_E= -4.26e-14 |g|= 2.94e-11 |ddm|= 4.59e-10 + CPU time for cycle= 66 28.20 sec, wall time 7.10 sec +diis-norm(errvec)=3.77241e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3307827219905 LUMO (Ag) = -0.147854078627527 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690858 LUMO = -0.147854078627527 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.3307827219906 LUMO = -0.101110587058856 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.3307827219905 LUMO = -0.101110587058687 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199051 LUMO = -0.101110587058552 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488783 LUMO = -0.134413340966716 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504235 Ecoul = 24.09376160358457 +cycle= 67 E= -74.3771296614578 delta_E= 9.95e-14 |g|= 3.8e-11 |ddm|= 4.35e-10 + CPU time for cycle= 67 28.22 sec, wall time 7.11 sec +diis-norm(errvec)=7.08767e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199058 LUMO (Ag) = -0.14785407862632 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690946 LUMO = -0.14785407862632 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199062 LUMO = -0.101110587058642 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199058 LUMO = -0.101110587058373 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.3307827219907 LUMO = -0.101110587058521 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488831 LUMO = -0.134413340965869 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504227 Ecoul = 24.09376160358448 +cycle= 68 E= -74.3771296614578 delta_E= 0 |g|= 5.2e-11 |ddm|= 2.42e-10 + CPU time for cycle= 68 28.25 sec, wall time 7.12 sec +diis-norm(errvec)=7.62466e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199059 LUMO (Ag) = -0.147854078626904 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690917 LUMO = -0.147854078626904 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.3307827219907 LUMO = -0.101110587058816 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199059 LUMO = -0.10111058705856 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199068 LUMO = -0.101110587059037 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488699 LUMO = -0.134413340965558 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504557 Ecoul = 24.09376160358766 +cycle= 69 E= -74.3771296614579 delta_E= -1.14e-13 |g|= 2.47e-11 |ddm|= 1.46e-10 + CPU time for cycle= 69 28.22 sec, wall time 7.11 sec +diis-norm(errvec)=3.92796e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.3307827219907 LUMO (Ag) = -0.147854078626692 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690815 LUMO = -0.147854078626692 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199073 LUMO = -0.101110587058579 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199071 LUMO = -0.101110587058939 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.3307827219907 LUMO = -0.101110587059039 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488653 LUMO = -0.134413340966551 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912650443 Ecoul = 24.09376160358644 +cycle= 70 E= -74.3771296614579 delta_E= 4.26e-14 |g|= 6.52e-11 |ddm|= 4.95e-10 + CPU time for cycle= 70 28.20 sec, wall time 7.11 sec +diis-norm(errvec)=9.92425e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199059 LUMO (Ag) = -0.147854078627002 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690837 LUMO = -0.147854078627002 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199063 LUMO = -0.101110587058666 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199059 LUMO = -0.101110587058544 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199067 LUMO = -0.10111058705867 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488784 LUMO = -0.134413340965978 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504336 Ecoul = 24.093761603585527 +cycle= 71 E= -74.3771296614578 delta_E= 1.42e-14 |g|= 6.53e-11 |ddm|= 4.83e-10 + CPU time for cycle= 71 28.18 sec, wall time 7.10 sec +diis-norm(errvec)=9.88969e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3307827219906 LUMO (Ag) = -0.147854078626901 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715529569087 LUMO = -0.147854078626901 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199068 LUMO = -0.101110587059054 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.3307827219906 LUMO = -0.101110587058633 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199069 LUMO = -0.101110587058824 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.5306621948876 LUMO = -0.134413340966415 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504542 Ecoul = 24.093761603587545 +cycle= 72 E= -74.3771296614579 delta_E= -2.84e-14 |g|= 3.28e-11 |ddm|= 3.05e-10 + CPU time for cycle= 72 28.18 sec, wall time 7.10 sec +diis-norm(errvec)=5.23555e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.3307827219904 LUMO (Ag) = -0.147854078626523 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690865 LUMO = -0.147854078626523 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.3307827219904 LUMO = -0.101110587058823 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199065 LUMO = -0.101110587058712 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199073 LUMO = -0.101110587058893 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488719 LUMO = -0.134413340966002 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504459 Ecoul = 24.09376160358673 +cycle= 73 E= -74.3771296614579 delta_E= 1.42e-14 |g|= 3.46e-11 |ddm|= 3.11e-10 + CPU time for cycle= 73 28.17 sec, wall time 7.09 sec +diis-norm(errvec)=5.84468e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199052 LUMO (Ag) = -0.147854078627293 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690931 LUMO = -0.147854078627293 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199053 LUMO = -0.101110587058679 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199052 LUMO = -0.10111058705889 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199063 LUMO = -0.101110587059008 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.530662194887 LUMO = -0.134413340966381 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912650452 Ecoul = 24.093761603587293 +cycle= 74 E= -74.3771296614579 delta_E= -4.26e-14 |g|= 4.87e-11 |ddm|= 2.39e-10 + CPU time for cycle= 74 28.25 sec, wall time 7.12 sec +diis-norm(errvec)=5.93143e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199041 LUMO (Ag) = -0.147854078626654 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690818 LUMO = -0.147854078626654 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199041 LUMO = -0.101110587058888 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199061 LUMO = -0.101110587058499 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199065 LUMO = -0.101110587058431 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488733 LUMO = -0.134413340965719 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504324 Ecoul = 24.09376160358541 +cycle= 75 E= -74.3771296614578 delta_E= 7.11e-14 |g|= 4.8e-11 |ddm|= 5.02e-10 + CPU time for cycle= 75 28.24 sec, wall time 7.11 sec +diis-norm(errvec)=8.02204e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199045 LUMO (Ag) = -0.147854078627011 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690937 LUMO = -0.147854078627011 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199045 LUMO = -0.101110587058682 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199076 LUMO = -0.101110587058524 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199056 LUMO = -0.101110587058952 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488722 LUMO = -0.13441334096634 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504424 Ecoul = 24.093761603586472 +cycle= 76 E= -74.3771296614578 delta_E= 5.68e-14 |g|= 2.99e-11 |ddm|= 3.36e-10 + CPU time for cycle= 76 28.23 sec, wall time 7.11 sec +diis-norm(errvec)=5.22236e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199045 LUMO (Ag) = -0.147854078626519 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690941 LUMO = -0.147854078626519 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199053 LUMO = -0.101110587058429 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199045 LUMO = -0.101110587058791 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199049 LUMO = -0.10111058705841 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.5306621948868 LUMO = -0.134413340965998 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504679 Ecoul = 24.09376160358895 +cycle= 77 E= -74.3771296614578 delta_E= -7.11e-14 |g|= 4.88e-11 |ddm|= 7.8e-10 + CPU time for cycle= 77 28.23 sec, wall time 7.11 sec +diis-norm(errvec)=7.29288e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199037 LUMO (Ag) = -0.147854078626166 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690905 LUMO = -0.147854078626166 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199037 LUMO = -0.101110587058397 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199053 LUMO = -0.101110587058354 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199059 LUMO = -0.101110587058683 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488704 LUMO = -0.134413340966672 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504315 Ecoul = 24.09376160358532 +cycle= 78 E= -74.3771296614578 delta_E= 1.42e-14 |g|= 3.79e-11 |ddm|= 5.34e-10 + CPU time for cycle= 78 28.21 sec, wall time 7.11 sec +diis-norm(errvec)=4.28278e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199042 LUMO (Ag) = -0.147854078627034 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690905 LUMO = -0.147854078627034 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199059 LUMO = -0.101110587058363 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199042 LUMO = -0.101110587058621 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199071 LUMO = -0.101110587058661 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488644 LUMO = -0.134413340966437 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504272 Ecoul = 24.09376160358491 +cycle= 79 E= -74.3771296614578 delta_E= 1.42e-14 |g|= 3.95e-11 |ddm|= 4.41e-10 + CPU time for cycle= 79 28.21 sec, wall time 7.10 sec +diis-norm(errvec)=7.0003e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199043 LUMO (Ag) = -0.147854078627189 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690982 LUMO = -0.147854078627189 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199043 LUMO = -0.101110587058553 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199062 LUMO = -0.101110587058417 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199051 LUMO = -0.101110587058661 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488786 LUMO = -0.134413340965874 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504349 Ecoul = 24.093761603585627 +cycle= 80 E= -74.3771296614579 delta_E= -5.68e-14 |g|= 4.19e-11 |ddm|= 3.7e-10 + CPU time for cycle= 80 28.23 sec, wall time 7.11 sec +diis-norm(errvec)=6.88945e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078272199039 LUMO (Ag) = -0.147854078627132 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690933 LUMO = -0.147854078627132 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199062 LUMO = -0.101110587058378 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199061 LUMO = -0.10111058705845 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199039 LUMO = -0.101110587059167 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488734 LUMO = -0.134413340965927 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504281 Ecoul = 24.09376160358496 +cycle= 81 E= -74.3771296614578 delta_E= 2.84e-14 |g|= 7.53e-11 |ddm|= 1.68e-10 + CPU time for cycle= 81 28.21 sec, wall time 7.10 sec +diis-norm(errvec)=1.12546e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199031 LUMO (Ag) = -0.14785407862587 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690973 LUMO = -0.14785407862587 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.3307827219906 LUMO = -0.101110587058956 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199031 LUMO = -0.101110587058575 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199064 LUMO = -0.101110587058959 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488626 LUMO = -0.134413340965714 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504403 Ecoul = 24.093761603586167 +cycle= 82 E= -74.3771296614579 delta_E= -2.84e-14 |g|= 3.47e-11 |ddm|= 3.79e-10 + CPU time for cycle= 82 28.25 sec, wall time 7.12 sec +diis-norm(errvec)=5.38645e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199058 LUMO (Ag) = -0.147854078626614 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690913 LUMO = -0.147854078626614 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199058 LUMO = -0.101110587058602 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199062 LUMO = -0.101110587058698 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199059 LUMO = -0.101110587058954 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488541 LUMO = -0.134413340966462 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912650442 Ecoul = 24.093761603586422 +cycle= 83 E= -74.3771296614578 delta_E= 8.53e-14 |g|= 2.97e-11 |ddm|= 3.29e-10 + CPU time for cycle= 83 28.19 sec, wall time 7.10 sec +diis-norm(errvec)=4.7095e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078272199047 LUMO (Ag) = -0.1478540786264 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690912 LUMO = -0.1478540786264 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199058 LUMO = -0.101110587058389 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199047 LUMO = -0.101110587058513 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.3307827219907 LUMO = -0.101110587058776 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488691 LUMO = -0.13441334096531 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504267 Ecoul = 24.093761603584767 +cycle= 84 E= -74.3771296614579 delta_E= -1.14e-13 |g|= 3.9e-11 |ddm|= 2.87e-10 + CPU time for cycle= 84 28.19 sec, wall time 7.10 sec +diis-norm(errvec)=5.7621e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078272199038 LUMO (Ag) = -0.147854078626789 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690883 LUMO = -0.147854078626789 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199038 LUMO = -0.101110587058326 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199064 LUMO = -0.101110587058597 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.33078272199077 LUMO = -0.1011105870587 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488751 LUMO = -0.134413340966451 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.4708912650436 Ecoul = 24.09376160358575 +cycle= 85 E= -74.3771296614579 delta_E= 4.26e-14 |g|= 2.07e-11 |ddm|= 6.1e-11 + CPU time for cycle= 85 28.19 sec, wall time 7.10 sec +alpha HOMO (B1u) = -1.33078272199058 LUMO (Ag) = -0.147854078626739 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155295690832 LUMO = -0.147854078626739 + mo_energy = [-2.14107718e+01 -2.07155296e+00 -1.47854079e-01 6.47690139e-02 + 6.47690139e-02 1.95618939e-01 5.60649826e-01 5.60649826e-01 + 1.28347118e+00 1.37259028e+00 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 1.65928024e+00 3.96373393e+00 3.96373393e+00 + 3.96373393e+00 4.03889045e+00 4.03889045e+00 4.34017244e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 6.67818905e+00 + 9.12330898e+00 9.12330898e+00 9.27064329e+00 9.27064329e+00 + 9.27064329e+00 1.21635987e+01 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 1.61875909e+01 2.00197718e+01 2.00197718e+01 + 2.04793742e+01 2.04793742e+01 2.04793742e+01 3.03005373e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 3.83608991e+01 + 4.36779048e+01 4.36779048e+01 4.56178100e+01 4.56178100e+01 + 4.56178100e+01 6.82207363e+01 9.66089264e+01 9.66089264e+01 + 1.28392488e+02 1.28392488e+02 1.28392488e+02 1.42338818e+02 + 2.11651228e+02 2.11651228e+02 2.84826149e+02 3.56663559e+02 + 3.56663559e+02 3.56663559e+02 4.55318849e+02 4.55318849e+02 + 5.28934846e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 5.60143641e+02 9.78312868e+02 9.78312868e+02 9.87611348e+02 + 9.87611348e+02 9.87611348e+02 1.10680804e+03 2.17391249e+03 + 2.17391249e+03 2.25774770e+03 6.79117831e+03] +alpha-B1g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B2g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-B3g nocc = 0 + mo_energy = [6.47690139e-02 5.60649826e-01 1.37259028e+00 1.37259028e+00 + 1.65928024e+00 3.96373393e+00 3.96373393e+00 4.03889045e+00 + 6.67818905e+00 6.67818905e+00 6.67818905e+00 9.12330898e+00 + 9.27064329e+00 9.27064329e+00 1.61875909e+01 1.61875909e+01 + 1.61875909e+01 2.00197718e+01 2.04793742e+01 2.04793742e+01 + 3.83608991e+01 3.83608991e+01 3.83608991e+01 4.36779048e+01 + 4.56178100e+01 4.56178100e+01 9.66089264e+01 1.28392488e+02 + 1.28392488e+02 2.11651228e+02 3.56663559e+02 3.56663559e+02 + 4.55318849e+02 5.28934846e+02 5.28934846e+02 5.28934846e+02 + 9.78312868e+02 9.87611348e+02 9.87611348e+02 2.17391249e+03] +alpha-Au nocc = 0 + mo_energy = [4.20532866e-01 1.54330616e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 7.69124973e+00 7.69124973e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 1.76687297e+01 + 1.76687297e+01 1.78393474e+01 2.67112185e+01 2.67112185e+01 + 2.67112185e+01 3.80329776e+01 4.08952489e+01 4.08952489e+01 + 9.12829309e+01 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 5.45831243e+02 7.46151229e+02 7.46151229e+02 1.36137765e+03] +alpha-B1u nocc = 1 HOMO = -1.33078272199058 LUMO = -0.101110587058894 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B2u nocc = 1 HOMO = -1.33078272199067 LUMO = -0.10111058705878 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +alpha-B3u nocc = 1 HOMO = -1.3307827219906 LUMO = -0.10111058705849 + mo_energy = [-1.33078272e+00 -1.01110587e-01 4.44049334e-02 4.20532866e-01 + 4.20532866e-01 4.91183929e-01 1.54330616e+00 1.54330616e+00 + 1.64143302e+00 3.01749115e+00 3.01749115e+00 3.01749115e+00 + 3.82899819e+00 3.82899819e+00 4.30986854e+00 7.69124973e+00 + 7.69124973e+00 7.69124973e+00 8.41687098e+00 8.41687098e+00 + 9.61780026e+00 9.61780026e+00 9.61780026e+00 9.61780026e+00 + 1.02756623e+01 1.76687297e+01 1.76687297e+01 1.76687297e+01 + 1.78393474e+01 1.78393474e+01 2.36675882e+01 2.67112185e+01 + 2.67112185e+01 2.67112185e+01 2.67112185e+01 3.80329776e+01 + 3.80329776e+01 4.08952489e+01 4.08952489e+01 4.08952489e+01 + 5.40239842e+01 9.12829309e+01 9.12829309e+01 1.20426506e+02 + 2.24291706e+02 2.24291706e+02 2.25214782e+02 2.25214782e+02 + 2.25214782e+02 2.60416832e+02 5.45831243e+02 5.45831243e+02 + 5.51899709e+02 7.46151229e+02 7.46151229e+02 7.46151229e+02 + 1.17470379e+03 1.36137765e+03 1.36137765e+03 2.58135560e+03] +beta-Ag nocc = 2 HOMO = -1.53066219488756 LUMO = -0.134413340967055 + mo_energy = [-2.12780330e+01 -1.53066219e+00 -1.34413341e-01 7.08031723e-02 + 7.08031723e-02 2.29339146e-01 6.04748923e-01 6.04748923e-01 + 1.36089632e+00 1.37612097e+00 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 1.76924078e+00 3.98707764e+00 3.98707764e+00 + 3.98707764e+00 4.18459712e+00 4.18459712e+00 4.44730926e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 6.68835464e+00 + 9.25958324e+00 9.25958324e+00 9.32628678e+00 9.32628678e+00 + 9.32628678e+00 1.22619868e+01 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 1.62175257e+01 2.01235503e+01 2.01235503e+01 + 2.05528280e+01 2.05528280e+01 2.05528280e+01 3.03689001e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 3.84072162e+01 + 4.37449914e+01 4.37449914e+01 4.56818582e+01 4.56818582e+01 + 4.56818582e+01 6.82616677e+01 9.66456008e+01 9.66456008e+01 + 1.28426674e+02 1.28426674e+02 1.28426674e+02 1.42361477e+02 + 2.11668736e+02 2.11668736e+02 2.84837920e+02 3.56675585e+02 + 3.56675585e+02 3.56675585e+02 4.55326529e+02 4.55326529e+02 + 5.28943651e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 5.60149409e+02 9.78316020e+02 9.78316020e+02 9.87614785e+02 + 9.87614785e+02 9.87614785e+02 1.10681072e+03 2.17391369e+03 + 2.17391369e+03 2.25774887e+03 6.79117874e+03] +beta-B1g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B2g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-B3g nocc = 0 + mo_energy = [7.08031723e-02 6.04748923e-01 1.37612097e+00 1.37612097e+00 + 1.76924078e+00 3.98707764e+00 3.98707764e+00 4.18459712e+00 + 6.68835464e+00 6.68835464e+00 6.68835464e+00 9.25958324e+00 + 9.32628678e+00 9.32628678e+00 1.62175257e+01 1.62175257e+01 + 1.62175257e+01 2.01235503e+01 2.05528280e+01 2.05528280e+01 + 3.84072162e+01 3.84072162e+01 3.84072162e+01 4.37449914e+01 + 4.56818582e+01 4.56818582e+01 9.66456008e+01 1.28426674e+02 + 1.28426674e+02 2.11668736e+02 3.56675585e+02 3.56675585e+02 + 4.55326529e+02 5.28943651e+02 5.28943651e+02 5.28943651e+02 + 9.78316020e+02 9.87614785e+02 9.87614785e+02 2.17391369e+03] +beta-Au nocc = 0 + mo_energy = [4.22564892e-01 1.56299986e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 7.71539993e+00 7.71539993e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 1.77184180e+01 + 1.77184180e+01 1.79337729e+01 2.67422852e+01 2.67422852e+01 + 2.67422852e+01 3.81071756e+01 4.09531918e+01 4.09531918e+01 + 9.13256479e+01 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 5.45837921e+02 7.46156623e+02 7.46156623e+02 1.36137980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309509e-01 -8.69614195e-02 7.94232174e-02 4.22564892e-01 + 4.22564892e-01 5.69452207e-01 1.56299986e+00 1.56299986e+00 + 1.75406779e+00 3.02275383e+00 3.02275383e+00 3.02275383e+00 + 3.88752850e+00 3.88752850e+00 4.43117806e+00 7.71539993e+00 + 7.71539993e+00 7.71539993e+00 8.50786980e+00 8.50786980e+00 + 9.62769151e+00 9.62769151e+00 9.62769151e+00 9.62769151e+00 + 1.03839039e+01 1.77184180e+01 1.77184180e+01 1.77184180e+01 + 1.79337729e+01 1.79337729e+01 2.37490481e+01 2.67422852e+01 + 2.67422852e+01 2.67422852e+01 2.67422852e+01 3.81071756e+01 + 3.81071756e+01 4.09531918e+01 4.09531918e+01 4.09531918e+01 + 5.40747486e+01 9.13256479e+01 9.13256479e+01 1.20453556e+02 + 2.24309941e+02 2.24309941e+02 2.25236923e+02 2.25236923e+02 + 2.25236923e+02 2.60429859e+02 5.45837921e+02 5.45837921e+02 + 5.51905564e+02 7.46156623e+02 7.46156623e+02 7.46156623e+02 + 1.17470627e+03 1.36137980e+03 1.36137980e+03 2.58135659e+03] +multiplicity = 3.7555582 2S+1 = 4.0027781 +E1 = -98.47089126504281 Ecoul = 24.09376160358491 +Extra cycle E= -74.3771296614579 delta_E= -4.26e-14 |g|= 4.5e-11 |ddm|= 6.1e-11 + CPU time for scf_cycle 3909.69 sec, wall time 993.07 sec + CPU time for SCF 3909.79 sec, wall time 993.16 sec +converged SCF energy = -74.3771296614579 = 3.7555582 2S+1 = 4.0027781 diff --git a/O+/NR/AE/PySCF-MRCC/aCV7Z/CCSDT/mrcc.out b/O+/NR/AE/PySCF-MRCC/aCV7Z/CCSDT/mrcc.out new file mode 100644 index 0000000..6a873aa --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV7Z/CCSDT/mrcc.out @@ -0,0 +1,470 @@ +Starting run at: Wed 06 Aug 2025 09:59:54 AM EDT + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: December 31, 2024 + + ************************ 2025-08-06 09:59:55 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV7Z-FELLER +iface=cfour +uncontract=off +calc=CCSDT +ccprog=mrcc +mem=220GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=1 +charge=+1 +mult=4 +refdet=serialno +1,2 +3-5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv7z-feller + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=ccsdt + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+1 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=220gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=1 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-08-06 09:59:55 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 37 + Number of diagrams in T^3 equations: 47 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.5837E+13 + Probable CPU time per iteration step (hours): 258.37 + Required memory (Mbytes): 3445172.6 + Number of intermediates: 69 + Number of intermediates to be stored: 30 + Length of intermediate file (Mbytes): 53113.4 + + ************************ 2025-08-06 09:59:56 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 3 ) calculation + + + Allocation of 225280.0 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 485 + Number of 2 -fold excitations: 327538 + Number of 3 -fold excitations: 115953940 + Total number of configurations: 116281964 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 39980.5 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 33459.9782 216221.6160 + Integer: 2669.5471 + Total: 36129.5253 218891.1632 + + + ************************ 2025-08-06 10:04:20 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 216221.6 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 485 + Number of 2-fold excitations: 327538 + Number of 3-fold excitations: 115953940 + Total number of determinants: 116281964 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 39980.5 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.377129661458 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00003251 + CPU time [min]: 248.907 Wall time [min]: 105.234 + + Iteration 1 CC energy: -74.56561111 Energy decrease: 0.00000032 + ====================================================================== + Norm of residual vector: 0.00001511 + CPU time [min]: 426.668 Wall time [min]: 148.376 + + Iteration 2 CC energy: -74.56561110 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000468 + CPU time [min]: 602.823 Wall time [min]: 191.620 + + Iteration 3 CC energy: -74.56561114 Energy decrease: 0.00000004 + ====================================================================== + Norm of residual vector: 0.00000111 + CPU time [min]: 778.214 Wall time [min]: 234.583 + + Iteration 4 CC energy: -74.56561116 Energy decrease: 0.00000003 + ====================================================================== + Norm of residual vector: 0.00000029 + CPU time [min]: 950.526 Wall time [min]: 278.379 + + Iteration 5 CC energy: -74.56561117 Energy decrease: 0.00000001 + ====================================================================== + + Iteration has converged in 5 steps. + + Final results: + Total CCSDT energy [au]: -74.565611170044 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.010228 3a 2b -> 18a 3b + -0.023351 3a 2b -> 30a 3b + -0.025156 3a 2b -> 55a 3b + 0.014243 3a 2b -> 87a 3b + -0.020274 3a 2b -> 32a 5b + -0.021863 3a 2b -> 57a 5b + 0.012906 3a 2b -> 89a 5b + -0.020274 3a 2b -> 33a 4b + -0.021863 3a 2b -> 58a 4b + 0.012906 3a 2b -> 90a 4b + -0.010172 3a 2b -> 51a 34b + -0.010228 4a 2b -> 18a 4b + 0.021061 4a 2b -> 29a 4b + 0.010224 4a 2b -> 30a 4b + 0.020729 4a 2b -> 54a 4b + 0.014409 4a 2b -> 55a 4b + -0.010143 4a 2b -> 86a 4b + -0.010918 4a 2b -> 87a 4b + -0.020274 4a 2b -> 31a 5b + -0.021863 4a 2b -> 56a 5b + 0.012906 4a 2b -> 88a 5b + -0.020274 4a 2b -> 33a 3b + -0.021863 4a 2b -> 58a 3b + 0.012906 4a 2b -> 90a 3b + -0.010172 4a 2b -> 52a 34b + -0.010256 5a 2b -> 13a 5b + -0.010228 5a 2b -> 18a 5b + -0.019384 5a 2b -> 29a 5b + 0.013127 5a 2b -> 30a 5b + -0.022843 5a 2b -> 54a 5b + 0.010747 5a 2b -> 55a 5b + 0.014527 5a 2b -> 86a 5b + -0.020274 5a 2b -> 31a 4b + -0.021863 5a 2b -> 56a 4b + 0.012906 5a 2b -> 88a 4b + -0.020274 5a 2b -> 32a 3b + -0.021863 5a 2b -> 57a 3b + 0.012906 5a 2b -> 89a 3b + -0.010172 5a 2b -> 53a 34b + 0.010074 4a 5a -> 54a 56a + + ************************ 2025-08-06 14:43:00 ************************* + Normal termination of mrcc. + ********************************************************************** +Program finished with exit code 0 at: Wed 06 Aug 2025 02:43:01 PM EDT diff --git a/O+/NR/AE/PySCF-MRCC/aCV7Z/CCSDTpQ/isp3/mrcc.out b/O+/NR/AE/PySCF-MRCC/aCV7Z/CCSDTpQ/isp3/mrcc.out new file mode 100644 index 0000000..96db0de --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV7Z/CCSDTpQ/isp3/mrcc.out @@ -0,0 +1,489 @@ +Starting run at: Fri 08 Aug 2025 01:07:13 AM EDT + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Version: 25.1.1 + + ************************ 2025-08-08 01:07:13 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV7Z-FELLER +iface=cfour +uncontract=off +calc=CCSDT(Q) +ccprog=mrcc +mem=220GB +ispstart=3 +ispend=3 +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=1 +charge=+1 +mult=4 +refdet=serialno +1,2 +3-5 + +symm=5 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv7z-feller + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=ccsdt(q) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+1 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=220gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=4 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,0 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=1 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=5 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + ispstart=3 + ispend=3 + + ************************ 2025-08-08 01:07:14 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 4.0591E+14 + Probable CPU time per iteration step (hours): 4059.09 + Required memory (Mbytes): 3445172.6 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 53189.4 + + ************************ 2025-08-08 01:07:15 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 225280.0 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 2 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 485 + Number of 2 -fold excitations: 327538 + Number of 3 -fold excitations: 115953940 + Total number of configurations: 116281964 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 40033.1 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 2 + Number of excitations: 8245876004 + Spin case 2 Alpha: 3 Beta: 1 + Number of excitations: 10877123740 + Spin case 3 Alpha: 4 Beta: 0 + Number of excitations: 669499953 + Number of 4 -fold excitations: 19792499697 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 100238.9641 209352.5262 + Integer: 2669.6226 + Total: 102908.5866 212022.1487 + + + ************************ 2025-08-08 01:19:08 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 209352.5 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 2 + Spin multiplicity: 4 + z-component of spin: 1.5 + Spatial symmetry: 5 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 485 + Number of 2-fold excitations: 327538 + Number of 3-fold excitations: 115953940 + Total number of determinants: 116281964 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 40033.1 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.377129661458 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Using converged CC amplitudes, skipping + + Iteration has converged in 1 steps. + + Final results: + Total CCSDT energy [au]: -74.565611170044 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 3 Alpha: 4 Beta: 0 + Number of excitations: 669499953 + ispcorr1 : 0.000000000000 + ispcorr2 : 0.000000000000 + corr1 : 0.000000000000 + corr2 : 0.000000000000 + CPU time [min]: 5738.853 Wall time [min]: 1113.511 + ====================================================================== + Number of 4-fold excitations: 669499953 + + T_2^+ contribution [au]: 0.000000029243 + corr1 : 0.000000029243 + corr3 : 0.000000000000 + corr4 : 0.000000000000 + T_3^+ contribution [au]: -0.000000534804 + T_1^+ * T_2^+ contribution [au]: 0.000000028547 + T_1^+ * contribution [au]: 0.000000014464 + T_2^+ * f_ai contribution [au]: 0.000000000000 + corr2 : -0.000000534804 + corr3 : 0.000000028547 + corr4 : 0.000000014464 + + CPU time [min]: 5741.249 Wall time [min]: 1114.929 + + Total CCSDT[Q] energy [au]: -74.565611140801 + Total CCSDT(Q)/A energy [au]: -74.565611647058 + Total CCSDT(Q)/B energy [au]: -74.565611661142 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.010228 3a 2b -> 18a 3b + -0.023351 3a 2b -> 30a 3b + -0.025156 3a 2b -> 55a 3b + 0.014243 3a 2b -> 87a 3b + -0.020274 3a 2b -> 32a 5b + -0.021863 3a 2b -> 57a 5b + 0.012906 3a 2b -> 89a 5b + -0.020274 3a 2b -> 33a 4b + -0.021863 3a 2b -> 58a 4b + 0.012906 3a 2b -> 90a 4b + -0.010172 3a 2b -> 51a 34b + -0.010228 4a 2b -> 18a 4b + 0.021061 4a 2b -> 29a 4b + 0.010224 4a 2b -> 30a 4b + 0.020729 4a 2b -> 54a 4b + 0.014409 4a 2b -> 55a 4b + -0.010143 4a 2b -> 86a 4b + -0.010918 4a 2b -> 87a 4b + -0.020274 4a 2b -> 31a 5b + -0.021863 4a 2b -> 56a 5b + 0.012906 4a 2b -> 88a 5b + -0.020274 4a 2b -> 33a 3b + -0.021863 4a 2b -> 58a 3b + 0.012906 4a 2b -> 90a 3b + -0.010172 4a 2b -> 52a 34b + -0.010256 5a 2b -> 13a 5b + -0.010228 5a 2b -> 18a 5b + -0.019384 5a 2b -> 29a 5b + 0.013127 5a 2b -> 30a 5b + -0.022843 5a 2b -> 54a 5b + 0.010747 5a 2b -> 55a 5b + 0.014527 5a 2b -> 86a 5b + -0.020274 5a 2b -> 31a 4b + -0.021863 5a 2b -> 56a 4b + 0.012906 5a 2b -> 88a 4b + -0.020274 5a 2b -> 32a 3b + -0.021863 5a 2b -> 57a 3b + 0.012906 5a 2b -> 89a 3b + -0.010172 5a 2b -> 53a 34b + 0.010074 4a 5a -> 54a 56a + + ************************ 2025-08-08 19:54:29 ************************* + Normal termination of mrcc. + ********************************************************************** +Program finished with exit code 0 at: Fri 08 Aug 2025 07:54:29 PM EDT diff --git a/O+/NR/AE/PySCF-MRCC/aCV8Z/CC4/pyscf.out b/O+/NR/AE/PySCF-MRCC/aCV8Z/CC4/pyscf.out new file mode 100644 index 0000000..fedc249 --- /dev/null +++ b/O+/NR/AE/PySCF-MRCC/aCV8Z/CC4/pyscf.out @@ -0,0 +1,29952 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Cation/+1/AE/aCV8Z/CC4/tol-11/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface +from pyscf.scf import atom_hf + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCV8Z-FELLER.gbs', 'O') + }, + charge = 1, + spin = 3, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name + '.txt', + max_memory = 1950000, +) + +original_AtomSphAverageRHF = atom_hf.AtomSphAverageRHF +class CustomAtomSphAverageRHF(original_AtomSphAverageRHF): + def init(self, mol): + super().init(mol) + self.max_cycle = 9999 + self.direct_scf = False +atom_hf.AtomSphAverageRHF = CustomAtomSphAverageRHF + +mf = mol.UHF().set( + conv_tol=1e-10, + max_cycle=9999, + ddm_tol=1e-11, + direct_scf=False, + init_guess='atom', + irrep_nelec={'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +) + +mf.kernel() + +atom_hf.AtomSphAverageRHF = original_AtomSphAverageRHF + +pyscf.tools.fcidump.from_scf_uhf(mf, 'fort.55', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nl10802.narval.calcul.quebec', release='4.18.0-553.50.1.el8_10.x86_64', version='#1 SMP Wed Apr 16 11:36:26 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Thu May 1 11:55:29 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 1950000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 7 +[INPUT] charge = 1 +[INPUT] spin (= nelec alpha-beta = 2S) = 3 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [5 /1 ] 4968020 4e-07 + 767184 2.7e-06 + 179922 1.38e-05 + 52168.4 5.68e-05 + 17293.4 0.0002042 +[INPUT] 0 0 [1 /1 ] 6310.47 1 +[INPUT] 0 0 [1 /1 ] 2481.42 1 +[INPUT] 0 0 [1 /1 ] 1036.75 1 +[INPUT] 0 0 [1 /1 ] 454.07 1 +[INPUT] 0 0 [1 /1 ] 205.802 1 +[INPUT] 0 0 [1 /1 ] 95.7597 1 +[INPUT] 0 0 [1 /1 ] 45.6038 1 +[INPUT] 0 0 [1 /1 ] 22.1827 1 +[INPUT] 0 0 [1 /1 ] 11.0045 1 +[INPUT] 0 0 [1 /1 ] 5.53001 1 +[INPUT] 0 0 [1 /1 ] 2.74694 1 +[INPUT] 0 0 [1 /1 ] 1.32605 1 +[INPUT] 0 0 [1 /1 ] 0.626784 1 +[INPUT] 0 0 [1 /1 ] 0.293908 1 +[INPUT] 0 0 [1 /1 ] 0.134983 1 +[INPUT] 0 0 [1 /1 ] 0.05348 1 +[INPUT] 1 0 [1 /1 ] 715.722 1 +[INPUT] 1 0 [1 /1 ] 398.686 1 +[INPUT] 1 0 [1 /1 ] 222.084 1 +[INPUT] 1 0 [1 /1 ] 123.71 1 +[INPUT] 1 0 [1 /1 ] 68.911 1 +[INPUT] 1 0 [1 /1 ] 38.386 1 +[INPUT] 1 0 [1 /1 ] 21.383 1 +[INPUT] 1 0 [1 /1 ] 5.19284 1 +[INPUT] 1 0 [1 /1 ] 2.61534 1 +[INPUT] 1 0 [1 /1 ] 1.32159 1 +[INPUT] 1 0 [1 /1 ] 0.661978 1 +[INPUT] 1 0 [14 /1 ] 4020.41 4.8e-06 + 930.561 4.58e-05 + 295.517 0.0002727 + 113.498 0.0012066 + 48.5521 0.0044153 + 22.1428 0.013709 + 10.5381 0.0367503 + 5.19284 0.0852628 + 2.61534 0.163951 + 1.32159 0.248538 + 0.661978 0.29319 + 0.327398 0.257051 + 0.159348 0.135919 + 0.074582 0.0233347 +[INPUT] 1 0 [1 /1 ] 0.327398 1 +[INPUT] 1 0 [1 /1 ] 0.159348 1 +[INPUT] 1 0 [1 /1 ] 0.074582 1 +[INPUT] 1 0 [1 /1 ] 0.03191 1 +[INPUT] 2 0 [1 /1 ] 546.298 1 +[INPUT] 2 0 [1 /1 ] 299.429 1 +[INPUT] 2 0 [1 /1 ] 164.119 1 +[INPUT] 2 0 [1 /1 ] 89.954 1 +[INPUT] 2 0 [1 /1 ] 49.305 1 +[INPUT] 2 0 [1 /1 ] 27.024 1 +[INPUT] 2 0 [1 /1 ] 12.9767 1 +[INPUT] 2 0 [1 /1 ] 6.65877 1 +[INPUT] 2 0 [1 /1 ] 3.41684 1 +[INPUT] 2 0 [1 /1 ] 1.7533 1 +[INPUT] 2 0 [1 /1 ] 0.89968 1 +[INPUT] 2 0 [1 /1 ] 0.46165 1 +[INPUT] 2 0 [1 /1 ] 0.2369 1 +[INPUT] 2 0 [1 /1 ] 0.09777 1 +[INPUT] 3 0 [1 /1 ] 406.828 1 +[INPUT] 3 0 [1 /1 ] 211 1 +[INPUT] 3 0 [1 /1 ] 109.434 1 +[INPUT] 3 0 [1 /1 ] 56.758 1 +[INPUT] 3 0 [1 /1 ] 29.437 1 +[INPUT] 3 0 [1 /1 ] 12.7941 1 +[INPUT] 3 0 [1 /1 ] 6.48093 1 +[INPUT] 3 0 [1 /1 ] 3.28295 1 +[INPUT] 3 0 [1 /1 ] 1.66299 1 +[INPUT] 3 0 [1 /1 ] 0.8424 1 +[INPUT] 3 0 [1 /1 ] 0.42672 1 +[INPUT] 3 0 [1 /1 ] 0.18007 1 +[INPUT] 4 0 [1 /1 ] 245.619 1 +[INPUT] 4 0 [1 /1 ] 109.132 1 +[INPUT] 4 0 [1 /1 ] 48.489 1 +[INPUT] 4 0 [1 /1 ] 21.544 1 +[INPUT] 4 0 [1 /1 ] 7.22853 1 +[INPUT] 4 0 [1 /1 ] 3.91156 1 +[INPUT] 4 0 [1 /1 ] 2.11666 1 +[INPUT] 4 0 [1 /1 ] 1.14538 1 +[INPUT] 4 0 [1 /1 ] 0.6198 1 +[INPUT] 4 0 [1 /1 ] 0.27223 1 +[INPUT] 5 0 [1 /1 ] 172.241 1 +[INPUT] 5 0 [1 /1 ] 68.182 1 +[INPUT] 5 0 [1 /1 ] 26.99 1 +[INPUT] 5 0 [1 /1 ] 7.81133 1 +[INPUT] 5 0 [1 /1 ] 4.05272 1 +[INPUT] 5 0 [1 /1 ] 2.10265 1 +[INPUT] 5 0 [1 /1 ] 1.09091 1 +[INPUT] 5 0 [1 /1 ] 0.52508 1 +[INPUT] 6 0 [1 /1 ] 157.813 1 +[INPUT] 6 0 [1 /1 ] 60.942 1 +[INPUT] 6 0 [1 /1 ] 6.10477 1 +[INPUT] 6 0 [1 /1 ] 2.95271 1 +[INPUT] 6 0 [1 /1 ] 1.42815 1 +[INPUT] 6 0 [1 /1 ] 0.74042 1 +[INPUT] 7 0 [1 /1 ] 107.188 1 +[INPUT] 7 0 [1 /1 ] 4.75927 1 +[INPUT] 7 0 [1 /1 ] 2.18588 1 +[INPUT] 7 0 [1 /1 ] 1.0942 1 +[INPUT] 8 0 [1 /1 ] 3.22427 1 +[INPUT] 8 0 [1 /1 ] 1.614 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 109 +num. orbitals of irrep B1g = 60 +num. orbitals of irrep B2g = 60 +num. orbitals of irrep B3g = 60 +num. orbitals of irrep Au = 40 +num. orbitals of irrep B1u = 80 +num. orbitals of irrep B2u = 80 +num. orbitals of irrep B3u = 80 +number of shells = 89 +number of NR pGTOs = 612 +number of NR cGTOs = 569 +basis = {'O': [[0, [4968020.0, 4e-07], [767184.0, 2.7e-06], [179922.0, 1.38e-05], [52168.4, 5.68e-05], [17293.4, 0.0002042]], [0, [6310.47, 1.0]], [0, [2481.42, 1.0]], [0, [1036.75, 1.0]], [0, [454.07, 1.0]], [0, [205.802, 1.0]], [0, [95.7597, 1.0]], [0, [45.6038, 1.0]], [0, [22.1827, 1.0]], [0, [11.0045, 1.0]], [0, [5.53001, 1.0]], [0, [2.74694, 1.0]], [0, [1.32605, 1.0]], [0, [0.626784, 1.0]], [0, [0.293908, 1.0]], [0, [0.134983, 1.0]], [0, [0.05348, 1.0]], [1, [715.722, 1.0]], [1, [398.686, 1.0]], [1, [222.084, 1.0]], [1, [123.71, 1.0]], [1, [68.911, 1.0]], [1, [38.386, 1.0]], [1, [21.383, 1.0]], [1, [5.19284, 1.0]], [1, [2.61534, 1.0]], [1, [1.32159, 1.0]], [1, [0.661978, 1.0]], [1, [4020.41, 4.8e-06], [930.561, 4.58e-05], [295.517, 0.0002727], [113.498, 0.0012066], [48.5521, 0.0044153], [22.1428, 0.013709], [10.5381, 0.0367503], [5.19284, 0.0852628], [2.61534, 0.163951], [1.32159, 0.248538], [0.661978, 0.29319], [0.327398, 0.257051], [0.159348, 0.135919], [0.074582, 0.0233347]], [1, [0.327398, 1.0]], [1, [0.159348, 1.0]], [1, [0.074582, 1.0]], [1, [0.03191, 1.0]], [2, [546.298, 1.0]], [2, [299.429, 1.0]], [2, [164.119, 1.0]], [2, [89.954, 1.0]], [2, [49.305, 1.0]], [2, [27.024, 1.0]], [2, [12.9767, 1.0]], [2, [6.65877, 1.0]], [2, [3.41684, 1.0]], [2, [1.7533, 1.0]], [2, [0.89968, 1.0]], [2, [0.46165, 1.0]], [2, [0.2369, 1.0]], [2, [0.09777, 1.0]], [3, [406.828, 1.0]], [3, [211.0, 1.0]], [3, [109.434, 1.0]], [3, [56.758, 1.0]], [3, [29.437, 1.0]], [3, [12.7941, 1.0]], [3, [6.48093, 1.0]], [3, [3.28295, 1.0]], [3, [1.66299, 1.0]], [3, [0.8424, 1.0]], [3, [0.42672, 1.0]], [3, [0.18007, 1.0]], [4, [245.619, 1.0]], [4, [109.132, 1.0]], [4, [48.489, 1.0]], [4, [21.544, 1.0]], [4, [7.22853, 1.0]], [4, [3.91156, 1.0]], [4, [2.11666, 1.0]], [4, [1.14538, 1.0]], [4, [0.6198, 1.0]], [4, [0.27223, 1.0]], [5, [172.241, 1.0]], [5, [68.182, 1.0]], [5, [26.99, 1.0]], [5, [7.81133, 1.0]], [5, [4.05272, 1.0]], [5, [2.10265, 1.0]], [5, [1.09091, 1.0]], [5, [0.52508, 1.0]], [6, [157.813, 1.0]], [6, [60.942, 1.0]], [6, [6.10477, 1.0]], [6, [2.95271, 1.0]], [6, [1.42815, 1.0]], [6, [0.74042, 1.0]], [7, [107.188, 1.0]], [7, [4.75927, 1.0]], [7, [2.18588, 1.0]], [7, [1.0942, 1.0]], [8, [3.22427, 1.0]], [8, [1.614, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [4968020. 767184. 179922. 52168.4 17293.4] +bas 1, expnt(s) = [6310.47] +bas 2, expnt(s) = [2481.42] +bas 3, expnt(s) = [1036.75] +bas 4, expnt(s) = [454.07] +bas 5, expnt(s) = [205.802] +bas 6, expnt(s) = [95.7597] +bas 7, expnt(s) = [45.6038] +bas 8, expnt(s) = [22.1827] +bas 9, expnt(s) = [11.0045] +bas 10, expnt(s) = [5.53001] +bas 11, expnt(s) = [2.74694] +bas 12, expnt(s) = [1.32605] +bas 13, expnt(s) = [0.626784] +bas 14, expnt(s) = [0.293908] +bas 15, expnt(s) = [0.134983] +bas 16, expnt(s) = [0.05348] +bas 17, expnt(s) = [715.722] +bas 18, expnt(s) = [398.686] +bas 19, expnt(s) = [222.084] +bas 20, expnt(s) = [123.71] +bas 21, expnt(s) = [68.911] +bas 22, expnt(s) = [38.386] +bas 23, expnt(s) = [21.383] +bas 24, expnt(s) = [5.19284] +bas 25, expnt(s) = [2.61534] +bas 26, expnt(s) = [1.32159] +bas 27, expnt(s) = [0.661978] +bas 28, expnt(s) = [4.02041e+03 9.30561e+02 2.95517e+02 1.13498e+02 4.85521e+01 2.21428e+01 + 1.05381e+01 5.19284e+00 2.61534e+00 1.32159e+00 6.61978e-01 3.27398e-01 + 1.59348e-01 7.45820e-02] +bas 29, expnt(s) = [0.327398] +bas 30, expnt(s) = [0.159348] +bas 31, expnt(s) = [0.074582] +bas 32, expnt(s) = [0.03191] +bas 33, expnt(s) = [546.298] +bas 34, expnt(s) = [299.429] +bas 35, expnt(s) = [164.119] +bas 36, expnt(s) = [89.954] +bas 37, expnt(s) = [49.305] +bas 38, expnt(s) = [27.024] +bas 39, expnt(s) = [12.9767] +bas 40, expnt(s) = [6.65877] +bas 41, expnt(s) = [3.41684] +bas 42, expnt(s) = [1.7533] +bas 43, expnt(s) = [0.89968] +bas 44, expnt(s) = [0.46165] +bas 45, expnt(s) = [0.2369] +bas 46, expnt(s) = [0.09777] +bas 47, expnt(s) = [406.828] +bas 48, expnt(s) = [211.] +bas 49, expnt(s) = [109.434] +bas 50, expnt(s) = [56.758] +bas 51, expnt(s) = [29.437] +bas 52, expnt(s) = [12.7941] +bas 53, expnt(s) = [6.48093] +bas 54, expnt(s) = [3.28295] +bas 55, expnt(s) = [1.66299] +bas 56, expnt(s) = [0.8424] +bas 57, expnt(s) = [0.42672] +bas 58, expnt(s) = [0.18007] +bas 59, expnt(s) = [245.619] +bas 60, expnt(s) = [109.132] +bas 61, expnt(s) = [48.489] +bas 62, expnt(s) = [21.544] +bas 63, expnt(s) = [7.22853] +bas 64, expnt(s) = [3.91156] +bas 65, expnt(s) = [2.11666] +bas 66, expnt(s) = [1.14538] +bas 67, expnt(s) = [0.6198] +bas 68, expnt(s) = [0.27223] +bas 69, expnt(s) = [172.241] +bas 70, expnt(s) = [68.182] +bas 71, expnt(s) = [26.99] +bas 72, expnt(s) = [7.81133] +bas 73, expnt(s) = [4.05272] +bas 74, expnt(s) = [2.10265] +bas 75, expnt(s) = [1.09091] +bas 76, expnt(s) = [0.52508] +bas 77, expnt(s) = [157.813] +bas 78, expnt(s) = [60.942] +bas 79, expnt(s) = [6.10477] +bas 80, expnt(s) = [2.95271] +bas 81, expnt(s) = [1.42815] +bas 82, expnt(s) = [0.74042] +bas 83, expnt(s) = [107.188] +bas 84, expnt(s) = [4.75927] +bas 85, expnt(s) = [2.18588] +bas 86, expnt(s) = [1.0942] +bas 87, expnt(s) = [3.22427] +bas 88, expnt(s) = [1.614] +CPU time: 1.98 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 5 1 0 24 29 0] + [ 0 0 1 1 0 34 35 0] + [ 0 0 1 1 0 36 37 0] + [ 0 0 1 1 0 38 39 0] + [ 0 0 1 1 0 40 41 0] + [ 0 0 1 1 0 42 43 0] + [ 0 0 1 1 0 44 45 0] + [ 0 0 1 1 0 46 47 0] + [ 0 0 1 1 0 48 49 0] + [ 0 0 1 1 0 50 51 0] + [ 0 0 1 1 0 52 53 0] + [ 0 0 1 1 0 54 55 0] + [ 0 0 1 1 0 56 57 0] + [ 0 0 1 1 0 58 59 0] + [ 0 0 1 1 0 60 61 0] + [ 0 0 1 1 0 62 63 0] + [ 0 0 1 1 0 64 65 0] + [ 0 1 1 1 0 66 67 0] + [ 0 1 1 1 0 68 69 0] + [ 0 1 1 1 0 70 71 0] + [ 0 1 1 1 0 72 73 0] + [ 0 1 1 1 0 74 75 0] + [ 0 1 1 1 0 76 77 0] + [ 0 1 1 1 0 78 79 0] + [ 0 1 1 1 0 80 81 0] + [ 0 1 1 1 0 82 83 0] + [ 0 1 1 1 0 84 85 0] + [ 0 1 1 1 0 86 87 0] + [ 0 1 14 1 0 88 102 0] + [ 0 1 1 1 0 116 117 0] + [ 0 1 1 1 0 118 119 0] + [ 0 1 1 1 0 120 121 0] + [ 0 1 1 1 0 122 123 0] + [ 0 2 1 1 0 124 125 0] + [ 0 2 1 1 0 126 127 0] + [ 0 2 1 1 0 128 129 0] + [ 0 2 1 1 0 130 131 0] + [ 0 2 1 1 0 132 133 0] + [ 0 2 1 1 0 134 135 0] + [ 0 2 1 1 0 136 137 0] + [ 0 2 1 1 0 138 139 0] + [ 0 2 1 1 0 140 141 0] + [ 0 2 1 1 0 142 143 0] + [ 0 2 1 1 0 144 145 0] + [ 0 2 1 1 0 146 147 0] + [ 0 2 1 1 0 148 149 0] + [ 0 2 1 1 0 150 151 0] + [ 0 3 1 1 0 152 153 0] + [ 0 3 1 1 0 154 155 0] + [ 0 3 1 1 0 156 157 0] + [ 0 3 1 1 0 158 159 0] + [ 0 3 1 1 0 160 161 0] + [ 0 3 1 1 0 162 163 0] + [ 0 3 1 1 0 164 165 0] + [ 0 3 1 1 0 166 167 0] + [ 0 3 1 1 0 168 169 0] + [ 0 3 1 1 0 170 171 0] + [ 0 3 1 1 0 172 173 0] + [ 0 3 1 1 0 174 175 0] + [ 0 4 1 1 0 176 177 0] + [ 0 4 1 1 0 178 179 0] + [ 0 4 1 1 0 180 181 0] + [ 0 4 1 1 0 182 183 0] + [ 0 4 1 1 0 184 185 0] + [ 0 4 1 1 0 186 187 0] + [ 0 4 1 1 0 188 189 0] + [ 0 4 1 1 0 190 191 0] + [ 0 4 1 1 0 192 193 0] + [ 0 4 1 1 0 194 195 0] + [ 0 5 1 1 0 196 197 0] + [ 0 5 1 1 0 198 199 0] + [ 0 5 1 1 0 200 201 0] + [ 0 5 1 1 0 202 203 0] + [ 0 5 1 1 0 204 205 0] + [ 0 5 1 1 0 206 207 0] + [ 0 5 1 1 0 208 209 0] + [ 0 5 1 1 0 210 211 0] + [ 0 6 1 1 0 212 213 0] + [ 0 6 1 1 0 214 215 0] + [ 0 6 1 1 0 216 217 0] + [ 0 6 1 1 0 218 219 0] + [ 0 6 1 1 0 220 221 0] + [ 0 6 1 1 0 222 223 0] + [ 0 7 1 1 0 224 225 0] + [ 0 7 1 1 0 226 227 0] + [ 0 7 1 1 0 228 229 0] + [ 0 7 1 1 0 230 231 0] + [ 0 8 1 1 0 232 233 0] + [ 0 8 1 1 0 234 235 0]] +arg.env = [0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 4.96802000e+06 7.67184000e+05 1.79922000e+05 5.21684000e+04 + 1.72934000e+04 4.08657982e+02 6.79517913e+02 1.17045516e+03 + 1.90355954e+03 2.98970626e+03 6.31047000e+03 1.78879801e+03 + 2.48142000e+03 8.88260261e+02 1.03675000e+03 4.61605056e+02 + 4.54070000e+02 2.48517589e+02 2.05802000e+02 1.37278403e+02 + 9.57597000e+01 7.73396330e+01 4.56038000e+01 4.43369484e+01 + 2.21827000e+01 2.58241377e+01 1.10045000e+01 1.52648577e+01 + 5.53001000e+00 9.11086186e+00 2.74694000e+00 5.39078367e+00 + 1.32605000e+00 3.12201474e+00 6.26784000e-01 1.77972725e+00 + 2.93908000e-01 1.00849461e+00 1.34983000e-01 5.62631873e-01 + 5.34800000e-02 2.80969108e-01 7.15722000e+02 1.07997786e+04 + 3.98686000e+02 5.19724421e+03 2.22084000e+02 2.50109957e+03 + 1.23710000e+02 1.20362279e+03 6.89110000e+01 5.79222045e+02 + 3.83860000e+01 2.78740751e+02 2.13830000e+01 1.34143671e+02 + 5.19284000e+00 2.28686522e+01 2.61534000e+00 9.70274433e+00 + 1.32159000e+00 4.13385579e+00 6.61978000e-01 1.74196265e+00 + 4.02041000e+03 9.30561000e+02 2.95517000e+02 1.13498000e+02 + 4.85521000e+01 2.21428000e+01 1.05381000e+01 5.19284000e+00 + 2.61534000e+00 1.32159000e+00 6.61978000e-01 3.27398000e-01 + 1.59348000e-01 7.45820000e-02 4.48294426e-01 6.86721600e-01 + 9.74759317e-01 1.30401550e+00 1.65083783e+00 1.92101439e+00 + 2.03562583e+00 1.94984432e+00 1.59077382e+00 1.02741973e+00 + 5.10725767e-01 1.85715647e-01 3.99206508e-02 2.65325459e-03 + 3.27398000e-01 7.22485974e-01 1.59348000e-01 2.93709277e-01 + 7.45820000e-02 1.13704309e-01 3.19100000e-02 3.93453033e-02 + 5.46298000e+02 1.61076137e+05 2.99429000e+02 5.62397836e+04 + 1.64119000e+02 1.96361976e+04 8.99540000e+01 6.85591187e+03 + 4.93050000e+01 2.39380391e+03 2.70240000e+01 8.35778591e+02 + 1.29767000e+01 2.31508451e+02 6.65877000e+00 7.20226192e+01 + 3.41684000e+00 2.24064220e+01 1.75330000e+00 6.97072249e+00 + 8.99680000e-01 2.16862022e+00 4.61650000e-01 6.74647408e-01 + 2.36900000e-01 2.09902805e-01 9.77700000e-02 4.46055822e-02 + 4.06828000e+02 1.46617139e+06 2.11000000e+02 3.34692427e+05 + 1.09434000e+02 7.64016922e+04 5.67580000e+01 1.74409967e+04 + 2.94370000e+01 3.98126279e+03 1.27941000e+01 6.10635823e+02 + 6.48093000e+00 1.32188707e+02 3.28295000e+00 2.86157390e+01 + 1.66299000e+00 6.19458257e+00 8.42400000e-01 1.34099348e+00 + 4.26720000e-01 2.90290022e-01 1.80070000e-01 4.16632776e-02 + 2.45619000e+02 4.92197598e+06 1.09132000e+02 5.28795094e+05 + 4.84890000e+01 5.68117253e+04 2.15440000e+01 6.10332559e+03 + 7.22853000e+00 3.02905088e+02 3.91156000e+00 5.59605008e+01 + 2.11666000e+00 1.03385501e+01 1.14538000e+00 1.90998735e+00 + 6.19800000e-01 3.52866903e-01 2.72230000e-01 3.67276428e-02 + 1.72241000e+02 1.46790012e+07 6.81820000e+01 7.22236444e+05 + 2.69900000e+01 3.55354755e+04 7.81133000e+00 6.31842680e+02 + 4.05272000e+00 7.48909267e+01 2.10265000e+00 8.87657578e+00 + 1.09091000e+00 1.05212358e+00 5.25080000e-01 9.77204717e-02 + 1.57813000e+02 7.69744305e+07 6.09420000e+01 2.17144439e+06 + 6.10477000e+00 3.88661009e+02 2.95271000e+00 2.55058062e+01 + 1.42815000e+00 1.67383605e+00 7.40420000e-01 1.42512876e-01 + 1.07188000e+02 9.64754146e+07 4.75927000e+00 1.72124187e+02 + 2.18588000e+00 6.30532224e+00 1.09420000e+00 3.33009376e-01 + 3.22427000e+00 2.86516830e+01 1.61400000e+00 1.07063823e+00] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-10 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-11 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = /tmp/tmppvyr51dt +max_memory 1950000 MB (current use 95 MB) +number electrons alpha = 5 beta = 2 +irrep_nelec {'Ag': 4, 'B3u': 1, 'B2u': 1, 'B1u': 1} +Freeze 7 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 1854043.378537074 +Set gradient conv threshold to 1e-05 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = CustomAtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmp7491kh8t +max_memory 1950000 MB (current use 104 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999994825213992 +E1 = -103.08828840617913 E_coul = 28.80580869815907 +init E= -74.2824797080201 +l = 0 e_0 = -20.7014964 +l = 0 e_1 = -1.26312226 +l = 0 e_2 = 0.0885869674 +l = 0 e_3 = 0.469121571 +l = 0 e_4 = 1.53655522 +l = 0 e_5 = 4.217855 +l = 0 e_6 = 10.6637927 +l = 0 e_7 = 25.682334 +l = 0 e_8 = 59.6127178 +l = 0 e_9 = 134.883025 +l = 0 e_10 = 301.441034 +l = 0 e_11 = 673.282172 +l = 0 e_12 = 1518.34373 +l = 0 e_13 = 3495.06655 +l = 0 e_14 = 8347.67832 +l = 0 e_15 = 21422.0032 +l = 0 e_16 = 78599.3351 +l = 1 e_0 = -0.39107629 +l = 1 e_1 = 0.0688444274 +l = 1 e_2 = 0.264812476 +l = 1 e_3 = 0.731226262 +l = 1 e_4 = 1.75000454 +l = 1 e_5 = 3.8922702 +l = 1 e_6 = 8.34864911 +l = 1 e_7 = 17.6256377 +l = 1 e_8 = 36.9999303 +l = 1 e_9 = 76.9484147 +l = 1 e_10 = 155.720396 +l = 1 e_11 = 304.563855 +l = 1 e_12 = 581.648855 +l = 1 e_13 = 1098.58544 +l = 1 e_14 = 2097.9577 +l = 1 e_15 = 4156.29038 +l = 2 e_0 = 0.286726875 +l = 2 e_1 = 0.84139799 +l = 2 e_2 = 1.88883081 +l = 2 e_3 = 3.88730659 +l = 2 e_4 = 7.76694051 +l = 2 e_5 = 15.4003641 +l = 2 e_6 = 30.6168177 +l = 2 e_7 = 61.1919954 +l = 2 e_8 = 123.065457 +l = 2 e_9 = 243.989057 +l = 2 e_10 = 473.065718 +l = 2 e_11 = 905.52093 +l = 2 e_12 = 1744.0296 +l = 2 e_13 = 3490.58602 +l = 3 e_0 = 0.713603798 +l = 3 e_1 = 1.97627776 +l = 3 e_2 = 4.36922033 +l = 3 e_3 = 8.92060919 +l = 3 e_4 = 17.8046242 +l = 3 e_5 = 35.6043696 +l = 3 e_6 = 72.1674409 +l = 3 e_7 = 151.792963 +l = 3 e_8 = 315.77245 +l = 3 e_9 = 642.130405 +l = 3 e_10 = 1301.0848 +l = 3 e_11 = 2727.76499 +l = 4 e_0 = 1.33854026 +l = 4 e_1 = 3.43712145 +l = 4 e_2 = 7.19141836 +l = 4 e_3 = 13.9567289 +l = 4 e_4 = 26.5773839 +l = 4 e_5 = 51.5940797 +l = 4 e_6 = 121.260929 +l = 4 e_7 = 289.87465 +l = 4 e_8 = 680.523899 +l = 4 e_9 = 1633.51905 +l = 5 e_0 = 3.06625869 +l = 5 e_1 = 7.34910725 +l = 5 e_2 = 15.211677 +l = 5 e_3 = 30.2680921 +l = 5 e_4 = 61.2813384 +l = 5 e_5 = 170.762242 +l = 5 e_6 = 458.639921 +l = 5 e_7 = 1221.53743 +l = 6 e_0 = 5.03273575 +l = 6 e_1 = 11.4675405 +l = 6 e_2 = 24.1922777 +l = 6 e_3 = 51.7845734 +l = 6 e_4 = 426.209364 +l = 6 e_5 = 1235.30477 +l = 7 e_0 = 8.64402979 +l = 7 e_1 = 19.7048046 +l = 7 e_2 = 43.9252805 +l = 7 e_3 = 884.553561 + CPU time for initialize scf 1928.84 sec, wall time 496.19 sec +l = 0 e_0 = -20.7014964 +l = 0 e_1 = -1.26312226 +l = 0 e_2 = 0.0885869674 +l = 0 e_3 = 0.469121571 +l = 0 e_4 = 1.53655522 +l = 0 e_5 = 4.217855 +l = 0 e_6 = 10.6637927 +l = 0 e_7 = 25.682334 +l = 0 e_8 = 59.6127178 +l = 0 e_9 = 134.883025 +l = 0 e_10 = 301.441034 +l = 0 e_11 = 673.282172 +l = 0 e_12 = 1518.34373 +l = 0 e_13 = 3495.06655 +l = 0 e_14 = 8347.67832 +l = 0 e_15 = 21422.0032 +l = 0 e_16 = 78599.3351 +l = 1 e_0 = -0.39107629 +l = 1 e_1 = 0.0688444274 +l = 1 e_2 = 0.264812476 +l = 1 e_3 = 0.731226262 +l = 1 e_4 = 1.75000454 +l = 1 e_5 = 3.8922702 +l = 1 e_6 = 8.34864911 +l = 1 e_7 = 17.6256377 +l = 1 e_8 = 36.9999303 +l = 1 e_9 = 76.9484147 +l = 1 e_10 = 155.720396 +l = 1 e_11 = 304.563855 +l = 1 e_12 = 581.648855 +l = 1 e_13 = 1098.58544 +l = 1 e_14 = 2097.9577 +l = 1 e_15 = 4156.29038 +l = 2 e_0 = 0.286726875 +l = 2 e_1 = 0.84139799 +l = 2 e_2 = 1.88883081 +l = 2 e_3 = 3.88730659 +l = 2 e_4 = 7.76694051 +l = 2 e_5 = 15.4003641 +l = 2 e_6 = 30.6168177 +l = 2 e_7 = 61.1919954 +l = 2 e_8 = 123.065457 +l = 2 e_9 = 243.989057 +l = 2 e_10 = 473.065718 +l = 2 e_11 = 905.52093 +l = 2 e_12 = 1744.0296 +l = 2 e_13 = 3490.58602 +l = 3 e_0 = 0.713603798 +l = 3 e_1 = 1.97627776 +l = 3 e_2 = 4.36922033 +l = 3 e_3 = 8.92060919 +l = 3 e_4 = 17.8046242 +l = 3 e_5 = 35.6043696 +l = 3 e_6 = 72.1674409 +l = 3 e_7 = 151.792963 +l = 3 e_8 = 315.77245 +l = 3 e_9 = 642.130405 +l = 3 e_10 = 1301.0848 +l = 3 e_11 = 2727.76499 +l = 4 e_0 = 1.33854026 +l = 4 e_1 = 3.43712145 +l = 4 e_2 = 7.19141836 +l = 4 e_3 = 13.9567289 +l = 4 e_4 = 26.5773839 +l = 4 e_5 = 51.5940797 +l = 4 e_6 = 121.260929 +l = 4 e_7 = 289.87465 +l = 4 e_8 = 680.523899 +l = 4 e_9 = 1633.51905 +l = 5 e_0 = 3.06625869 +l = 5 e_1 = 7.34910725 +l = 5 e_2 = 15.211677 +l = 5 e_3 = 30.2680921 +l = 5 e_4 = 61.2813384 +l = 5 e_5 = 170.762242 +l = 5 e_6 = 458.639921 +l = 5 e_7 = 1221.53743 +l = 6 e_0 = 5.03273575 +l = 6 e_1 = 11.4675405 +l = 6 e_2 = 24.1922777 +l = 6 e_3 = 51.7845734 +l = 6 e_4 = 426.209364 +l = 6 e_5 = 1235.30477 +l = 7 e_0 = 8.64402979 +l = 7 e_1 = 19.7048046 +l = 7 e_2 = 43.9252805 +l = 7 e_3 = 884.553561 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.38803554959134 E_coul = 28.092143329971403 +cycle= 1 E= -74.2958922196199 delta_E= -0.0134 |g|= 0 |ddm|= 0.0445 + CPU time for cycle= 1 57.85 sec, wall time 14.52 sec +diis-norm(errvec)=0.135708 +diis-c [-0.01841673 1. ] +l = 0 e_0 = -20.87618 +l = 0 e_1 = -1.33249652 +l = 0 e_2 = 0.0858071606 +l = 0 e_3 = 0.458231465 +l = 0 e_4 = 1.5112476 +l = 0 e_5 = 4.16817496 +l = 0 e_6 = 10.5804186 +l = 0 e_7 = 25.5630858 +l = 0 e_8 = 59.4639154 +l = 0 e_9 = 134.713934 +l = 0 e_10 = 301.258558 +l = 0 e_11 = 673.089747 +l = 0 e_12 = 1518.14267 +l = 0 e_13 = 3494.85762 +l = 0 e_14 = 8347.46248 +l = 0 e_15 = 21421.7816 +l = 0 e_16 = 78599.1091 +l = 1 e_0 = -0.44718016 +l = 1 e_1 = 0.0682700027 +l = 1 e_2 = 0.260957322 +l = 1 e_3 = 0.719251784 +l = 1 e_4 = 1.72381575 +l = 1 e_5 = 3.84561369 +l = 1 e_6 = 8.27557185 +l = 1 e_7 = 17.5224312 +l = 1 e_8 = 36.867995 +l = 1 e_9 = 76.7941229 +l = 1 e_10 = 155.551026 +l = 1 e_11 = 304.384302 +l = 1 e_12 = 581.461588 +l = 1 e_13 = 1098.39142 +l = 1 e_14 = 2097.75687 +l = 1 e_15 = 4156.08113 +l = 2 e_0 = 0.285240831 +l = 2 e_1 = 0.83173114 +l = 2 e_2 = 1.86627919 +l = 2 e_3 = 3.84807388 +l = 2 e_4 = 7.70501597 +l = 2 e_5 = 15.3106425 +l = 2 e_6 = 30.4982054 +l = 2 e_7 = 61.0481943 +l = 2 e_8 = 122.902951 +l = 2 e_9 = 243.814271 +l = 2 e_10 = 472.88235 +l = 2 e_11 = 905.330441 +l = 2 e_12 = 1743.83211 +l = 2 e_13 = 3490.3799 +l = 3 e_0 = 0.711795882 +l = 3 e_1 = 1.96535062 +l = 3 e_2 = 4.34023839 +l = 3 e_3 = 8.86551358 +l = 3 e_4 = 17.7181894 +l = 3 e_5 = 35.4861041 +l = 3 e_6 = 72.0218951 +l = 3 e_7 = 151.627529 +l = 3 e_8 = 315.595162 +l = 3 e_9 = 641.944832 +l = 3 e_10 = 1300.89172 +l = 3 e_11 = 2727.56303 +l = 4 e_0 = 1.33632002 +l = 4 e_1 = 3.42499132 +l = 4 e_2 = 7.16022643 +l = 4 e_3 = 13.8983747 +l = 4 e_4 = 26.4864576 +l = 4 e_5 = 51.4682537 +l = 4 e_6 = 121.101457 +l = 4 e_7 = 289.698959 +l = 4 e_8 = 680.338304 +l = 4 e_9 = 1633.32383 +l = 5 e_0 = 3.06027464 +l = 5 e_1 = 7.32585714 +l = 5 e_2 = 15.1598805 +l = 5 e_3 = 30.1802239 +l = 5 e_4 = 61.1549936 +l = 5 e_5 = 170.597324 +l = 5 e_6 = 458.460081 +l = 5 e_7 = 1221.34731 +l = 6 e_0 = 5.02413729 +l = 6 e_1 = 11.437985 +l = 6 e_2 = 24.1271942 +l = 6 e_3 = 51.6744656 +l = 6 e_4 = 426.031224 +l = 6 e_5 = 1235.11669 +l = 7 e_0 = 8.62933066 +l = 7 e_1 = 19.6609201 +l = 7 e_2 = 43.8354131 +l = 7 e_3 = 884.370233 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.75731655896914 E_coul = 28.460173077725386 +cycle= 2 E= -74.2971434812438 delta_E= -0.00125 |g|= 0 |ddm|= 0.0602 + CPU time for cycle= 2 57.46 sec, wall time 14.51 sec +diis-norm(errvec)=0.0589258 +diis-c [-3.13916736e-04 2.94628229e-01 7.05371771e-01] +l = 0 e_0 = -20.8114035 +l = 0 e_1 = -1.31011215 +l = 0 e_2 = 0.0867431846 +l = 0 e_3 = 0.461563963 +l = 0 e_4 = 1.51951654 +l = 0 e_5 = 4.18545732 +l = 0 e_6 = 10.6105035 +l = 0 e_7 = 25.6069149 +l = 0 e_8 = 59.5190091 +l = 0 e_9 = 134.776714 +l = 0 e_10 = 301.326355 +l = 0 e_11 = 673.160986 +l = 0 e_12 = 1518.21635 +l = 0 e_13 = 3494.93295 +l = 0 e_14 = 8347.53885 +l = 0 e_15 = 21421.8586 +l = 0 e_16 = 78599.1864 +l = 1 e_0 = -0.425743505 +l = 1 e_1 = 0.0685057357 +l = 1 e_2 = 0.262506923 +l = 1 e_3 = 0.723895488 +l = 1 e_4 = 1.73368791 +l = 1 e_5 = 3.86292354 +l = 1 e_6 = 8.30245705 +l = 1 e_7 = 17.5603936 +l = 1 e_8 = 36.916663 +l = 1 e_9 = 76.8511845 +l = 1 e_10 = 155.613787 +l = 1 e_11 = 304.450934 +l = 1 e_12 = 581.531085 +l = 1 e_13 = 1098.4632 +l = 1 e_14 = 2097.83056 +l = 1 e_15 = 4156.15648 +l = 2 e_0 = 0.285831173 +l = 2 e_1 = 0.83516728 +l = 2 e_2 = 1.87453097 +l = 2 e_3 = 3.8624658 +l = 2 e_4 = 7.72771776 +l = 2 e_5 = 15.343704 +l = 2 e_6 = 30.5420843 +l = 2 e_7 = 61.1014652 +l = 2 e_8 = 122.963219 +l = 2 e_9 = 243.879227 +l = 2 e_10 = 472.950616 +l = 2 e_11 = 905.401293 +l = 2 e_12 = 1743.90511 +l = 2 e_13 = 3490.45481 +l = 3 e_0 = 0.712504897 +l = 3 e_1 = 1.96925963 +l = 3 e_2 = 4.35068676 +l = 3 e_3 = 8.88558068 +l = 3 e_4 = 17.7499821 +l = 3 e_5 = 35.5298478 +l = 3 e_6 = 72.0757902 +l = 3 e_7 = 151.688872 +l = 3 e_8 = 315.661147 +l = 3 e_9 = 642.014104 +l = 3 e_10 = 1300.96363 +l = 3 e_11 = 2727.63724 +l = 4 e_0 = 1.33718756 +l = 4 e_1 = 3.42931694 +l = 4 e_2 = 7.17139039 +l = 4 e_3 = 13.9195887 +l = 4 e_4 = 26.5199436 +l = 4 e_5 = 51.514826 +l = 4 e_6 = 121.160479 +l = 4 e_7 = 289.764258 +l = 4 e_8 = 680.407688 +l = 4 e_9 = 1633.39651 +l = 5 e_0 = 3.06246202 +l = 5 e_1 = 7.33408796 +l = 5 e_2 = 15.1785747 +l = 5 e_3 = 30.21255 +l = 5 e_4 = 61.2017903 +l = 5 e_5 = 170.658339 +l = 5 e_6 = 458.527055 +l = 5 e_7 = 1221.41846 +l = 6 e_0 = 5.02722519 +l = 6 e_1 = 11.4484479 +l = 6 e_2 = 24.1508479 +l = 6 e_3 = 51.7152086 +l = 6 e_4 = 426.097367 +l = 6 e_5 = 1235.18712 +l = 7 e_0 = 8.63451701 +l = 7 e_1 = 19.676593 +l = 7 e_2 = 43.8684744 +l = 7 e_3 = 884.438654 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62522467813477 E_coul = 28.327697501280127 +cycle= 3 E= -74.2975271768546 delta_E= -0.000384 |g|= 0 |ddm|= 0.0256 + CPU time for cycle= 3 57.62 sec, wall time 14.47 sec +diis-norm(errvec)=0.00673112 +diis-c [-2.32237777e-06 -9.42529571e-02 -1.00406917e-01 1.19465987e+00] +l = 0 e_0 = -20.8148284 +l = 0 e_1 = -1.31226601 +l = 0 e_2 = 0.086653659 +l = 0 e_3 = 0.461187797 +l = 0 e_4 = 1.51879058 +l = 0 e_5 = 4.18426093 +l = 0 e_6 = 10.6087151 +l = 0 e_7 = 25.6044847 +l = 0 e_8 = 59.5160342 +l = 0 e_9 = 134.773442 +l = 0 e_10 = 301.323068 +l = 0 e_11 = 673.157872 +l = 0 e_12 = 1518.21346 +l = 0 e_13 = 3494.93026 +l = 0 e_14 = 8347.53631 +l = 0 e_15 = 21421.8562 +l = 0 e_16 = 78599.184 +l = 1 e_0 = -0.4266732 +l = 1 e_1 = 0.0684998492 +l = 1 e_2 = 0.262448363 +l = 1 e_3 = 0.723685569 +l = 1 e_4 = 1.73321171 +l = 1 e_5 = 3.86203046 +l = 1 e_6 = 8.30100792 +l = 1 e_7 = 17.5583299 +l = 1 e_8 = 36.9140195 +l = 1 e_9 = 76.8481052 +l = 1 e_10 = 155.610476 +l = 1 e_11 = 304.447573 +l = 1 e_12 = 581.52781 +l = 1 e_13 = 1098.46009 +l = 1 e_14 = 2097.82766 +l = 1 e_15 = 4156.15379 +l = 2 e_0 = 0.285801895 +l = 2 e_1 = 0.83494427 +l = 2 e_2 = 1.87407862 +l = 2 e_3 = 3.86167772 +l = 2 e_4 = 7.72647848 +l = 2 e_5 = 15.3419205 +l = 2 e_6 = 30.5397068 +l = 2 e_7 = 61.0985449 +l = 2 e_8 = 122.959929 +l = 2 e_9 = 243.8758 +l = 2 e_10 = 472.947238 +l = 2 e_11 = 905.398078 +l = 2 e_12 = 1743.90212 +l = 2 e_13 = 3490.45206 +l = 3 e_0 = 0.712467662 +l = 3 e_1 = 1.96901206 +l = 3 e_2 = 4.35008015 +l = 3 e_3 = 8.88447568 +l = 3 e_4 = 17.7482768 +l = 3 e_5 = 35.5274794 +l = 3 e_6 = 72.0727961 +l = 3 e_7 = 151.685459 +l = 3 e_8 = 315.657641 +l = 3 e_9 = 642.010725 +l = 3 e_10 = 1300.96049 +l = 3 e_11 = 2727.63439 +l = 4 e_0 = 1.33714116 +l = 4 e_1 = 3.42903748 +l = 4 e_2 = 7.17072731 +l = 4 e_3 = 13.9184249 +l = 4 e_4 = 26.5181665 +l = 4 e_5 = 51.5122938 +l = 4 e_6 = 121.157136 +l = 4 e_7 = 289.760674 +l = 4 e_8 = 680.404266 +l = 4 e_9 = 1633.39344 +l = 5 e_0 = 3.06232097 +l = 5 e_1 = 7.3335671 +l = 5 e_2 = 15.1775269 +l = 5 e_3 = 30.2108484 +l = 5 e_4 = 61.1992639 +l = 5 e_5 = 170.654855 +l = 5 e_6 = 458.523445 +l = 5 e_7 = 1221.41518 +l = 6 e_0 = 5.02701842 +l = 6 e_1 = 11.4477978 +l = 6 e_2 = 24.1495658 +l = 6 e_3 = 51.7130647 +l = 6 e_4 = 426.093673 +l = 6 e_5 = 1235.18373 +l = 7 e_0 = 8.63416579 +l = 7 e_1 = 19.6756763 +l = 7 e_2 = 43.866745 +l = 7 e_3 = 884.435053 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63311432432113 E_coul = 28.33558272746023 +cycle= 4 E= -74.2975315968609 delta_E= -4.42e-06 |g|= 0 |ddm|= 0.00123 + CPU time for cycle= 4 57.61 sec, wall time 14.46 sec +diis-norm(errvec)=0.000286803 +diis-c [-4.30247047e-09 1.19722064e-03 1.53936123e-03 -5.65244489e-02 + 1.05378787e+00] +l = 0 e_0 = -20.8149737 +l = 0 e_1 = -1.31237103 +l = 0 e_2 = 0.0866412978 +l = 0 e_3 = 0.461158451 +l = 0 e_4 = 1.51873949 +l = 0 e_5 = 4.18418315 +l = 0 e_6 = 10.6086125 +l = 0 e_7 = 25.6043616 +l = 0 e_8 = 59.5158972 +l = 0 e_9 = 134.773302 +l = 0 e_10 = 301.322938 +l = 0 e_11 = 673.157761 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.42672851 +l = 1 e_1 = 0.0684982693 +l = 1 e_2 = 0.262439537 +l = 1 e_3 = 0.723663369 +l = 1 e_4 = 1.73317151 +l = 1 e_5 = 3.86196715 +l = 1 e_6 = 8.30091994 +l = 1 e_7 = 17.5582197 +l = 1 e_8 = 36.9138914 +l = 1 e_9 = 76.847966 +l = 1 e_10 = 155.610334 +l = 1 e_11 = 304.447437 +l = 1 e_12 = 581.527685 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82757 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.285794336 +l = 2 e_1 = 0.834921667 +l = 2 e_2 = 1.87403931 +l = 2 e_3 = 3.86161695 +l = 2 e_4 = 7.72639644 +l = 2 e_5 = 15.3418176 +l = 2 e_6 = 30.5395845 +l = 2 e_7 = 61.0984068 +l = 2 e_8 = 122.959782 +l = 2 e_9 = 243.875656 +l = 2 e_10 = 472.947103 +l = 2 e_11 = 905.397959 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712457917 +l = 3 e_1 = 1.96898202 +l = 3 e_2 = 4.35002568 +l = 3 e_3 = 8.88439684 +l = 3 e_4 = 17.7481752 +l = 3 e_5 = 35.5273563 +l = 3 e_6 = 72.0726543 +l = 3 e_7 = 151.685307 +l = 3 e_8 = 315.657493 +l = 3 e_9 = 642.010591 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712899 +l = 4 e_1 = 3.42900224 +l = 4 e_2 = 7.17066745 +l = 4 e_3 = 13.9183421 +l = 4 e_4 = 26.5180619 +l = 4 e_5 = 51.5121652 +l = 4 e_6 = 121.156984 +l = 4 e_7 = 289.76052 +l = 4 e_8 = 680.40413 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.0622962 +l = 5 e_1 = 7.33351347 +l = 5 e_2 = 15.1774474 +l = 5 e_3 = 30.2107455 +l = 5 e_4 = 61.1991353 +l = 5 e_5 = 170.654698 +l = 5 e_6 = 458.523293 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698644 +l = 6 e_1 = 11.447736 +l = 6 e_2 = 24.1494766 +l = 6 e_3 = 51.7129475 +l = 6 e_4 = 426.093515 +l = 6 e_5 = 1235.1836 +l = 7 e_0 = 8.63412148 +l = 7 e_1 = 19.6756009 +l = 7 e_2 = 43.8666404 +l = 7 e_3 = 884.434904 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344326450209 E_coul = 28.335911658056464 +cycle= 5 E= -74.2975316064456 delta_E= -9.58e-09 |g|= 0 |ddm|= 9e-05 + CPU time for cycle= 5 57.60 sec, wall time 14.46 sec +diis-norm(errvec)=1.16598e-05 +diis-c [-1.39913994e-11 -7.58045464e-05 -1.49433098e-04 8.55958822e-03 + -2.02555590e-01 1.19422124e+00] +l = 0 e_0 = -20.8149756 +l = 0 e_1 = -1.31237457 +l = 0 e_2 = 0.0866400072 +l = 0 e_3 = 0.461156958 +l = 0 e_4 = 1.51873713 +l = 0 e_5 = 4.18417999 +l = 0 e_6 = 10.6086096 +l = 0 e_7 = 25.6043593 +l = 0 e_8 = 59.5158952 +l = 0 e_9 = 134.7733 +l = 0 e_10 = 301.322936 +l = 0 e_11 = 673.157758 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426730814 +l = 1 e_1 = 0.0684981329 +l = 1 e_2 = 0.262438809 +l = 1 e_3 = 0.723661828 +l = 1 e_4 = 1.73316917 +l = 1 e_5 = 3.86196409 +l = 1 e_6 = 8.30091682 +l = 1 e_7 = 17.5582171 +l = 1 e_8 = 36.9138892 +l = 1 e_9 = 76.8479641 +l = 1 e_10 = 155.610332 +l = 1 e_11 = 304.447434 +l = 1 e_12 = 581.527683 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.285793264 +l = 2 e_1 = 0.834919898 +l = 2 e_2 = 1.87403675 +l = 2 e_3 = 3.86161366 +l = 2 e_4 = 7.72639324 +l = 2 e_5 = 15.3418148 +l = 2 e_6 = 30.5395822 +l = 2 e_7 = 61.0984049 +l = 2 e_8 = 122.959781 +l = 2 e_9 = 243.875654 +l = 2 e_10 = 472.947101 +l = 2 e_11 = 905.397957 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456579 +l = 3 e_1 = 1.96897928 +l = 3 e_2 = 4.35002213 +l = 3 e_3 = 8.88439342 +l = 3 e_4 = 17.7481725 +l = 3 e_5 = 35.5273541 +l = 3 e_6 = 72.0726524 +l = 3 e_7 = 151.685305 +l = 3 e_8 = 315.657491 +l = 3 e_9 = 642.010589 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712733 +l = 4 e_1 = 3.42899894 +l = 4 e_2 = 7.17066361 +l = 4 e_3 = 13.9183387 +l = 4 e_4 = 26.5180592 +l = 4 e_5 = 51.5121632 +l = 4 e_6 = 121.156982 +l = 4 e_7 = 289.760518 +l = 4 e_8 = 680.404128 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229332 +l = 5 e_1 = 7.33350942 +l = 5 e_2 = 15.1774438 +l = 5 e_3 = 30.2107428 +l = 5 e_4 = 61.1991333 +l = 5 e_5 = 170.654696 +l = 5 e_6 = 458.523291 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698299 +l = 6 e_1 = 11.4477318 +l = 6 e_2 = 24.1494733 +l = 6 e_3 = 51.7129453 +l = 6 e_4 = 426.093513 +l = 6 e_5 = 1235.1836 +l = 7 e_0 = 8.63411736 +l = 7 e_1 = 19.6755969 +l = 7 e_2 = 43.8666378 +l = 7 e_3 = 884.434901 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343164201378 E_coul = 28.335900035500067 +cycle= 6 E= -74.2975316065137 delta_E= -6.81e-11 |g|= 0 |ddm|= 7.3e-06 + CPU time for cycle= 6 57.52 sec, wall time 14.44 sec +diis-norm(errvec)=1.37812e-06 +diis-c [-1.05357951e-13 -1.92668027e-06 1.66205614e-05 -2.77859999e-04 + 6.27650794e-03 -7.10201767e-02 1.06500683e+00] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399265 +l = 0 e_3 = 0.461156805 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417943 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731382 +l = 1 e_1 = 0.0684981208 +l = 1 e_2 = 0.262438742 +l = 1 e_3 = 0.723661656 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.285793201 +l = 2 e_1 = 0.834919726 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161317 +l = 2 e_4 = 7.72639257 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456502 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.3500217 +l = 3 e_3 = 8.88439277 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712724 +l = 4 e_1 = 3.42899868 +l = 4 e_2 = 7.17066314 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343362520453 E_coul = 28.33590201869043 +cycle= 7 E= -74.2975316065141 delta_E= -3.98e-13 |g|= 0 |ddm|= 3.38e-07 + CPU time for cycle= 7 57.68 sec, wall time 14.48 sec +diis-norm(errvec)=3.82167e-08 +diis-c [-2.87821915e-16 5.18961842e-07 -7.65848344e-07 -6.50429063e-06 + 2.29900490e-04 1.93163178e-03 -1.03010429e-01 1.10085565e+00] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399252 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334336039053 E_coul = 28.33590199739122 +cycle= 8 E= -74.2975316065141 delta_E= 1.42e-14 |g|= 0 |ddm|= 2.24e-08 + CPU time for cycle= 8 58.01 sec, wall time 14.57 sec +diis-norm(errvec)=1.64812e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.00651277e-15 2.29492697e-07 -2.12534539e-07 -5.55519810e-06 + 1.63776044e-04 3.06633840e-04 -3.93483723e-02 4.91735740e-01 + 5.47147761e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360447597 E_coul = 28.3359019979619 +cycle= 9 E= -74.2975316065141 delta_E= 1.42e-14 |g|= 0 |ddm|= 4.42e-10 + CPU time for cycle= 9 57.63 sec, wall time 14.47 sec +diis-norm(errvec)=1.02498e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.70950153e-16 3.55607560e-01 -4.22325474e-07 1.89295300e-06 + 1.63365253e-05 8.47653924e-04 -3.10874792e-02 3.19249781e-01 + 3.55364677e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360353754 E_coul = 28.335901997023466 +cycle= 10 E= -74.2975316065141 delta_E= 0 |g|= 0 |ddm|= 2.54e-10 + CPU time for cycle= 10 57.53 sec, wall time 14.44 sec +diis-norm(errvec)=8.2789e-10 +Linear dependence found in DIIS error vectors. +diis-c [-3.40599601e-17 2.54976488e-01 2.55031351e-01 -5.69146281e-06 + 1.82173260e-04 -8.20095459e-04 -8.71107489e-03 2.44499445e-01 + 2.54847404e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360369493 E_coul = 28.335901997180848 +cycle= 11 E= -74.2975316065141 delta_E= 0 |g|= 0 |ddm|= 1.95e-10 + CPU time for cycle= 11 57.45 sec, wall time 14.42 sec +diis-norm(errvec)=1.03721e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.53405025e-16 2.02843000e-01 2.02870311e-01 2.02840417e-01 + 3.24713762e-05 -5.16970221e-05 -7.02993234e-03 1.95750396e-01 + 2.02745034e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156805 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360179378 E_coul = 28.335901995279727 +cycle= 12 E= -74.2975316065141 delta_E= 1.42e-14 |g|= 0 |ddm|= 2.7e-10 + CPU time for cycle= 12 58.25 sec, wall time 14.63 sec +diis-norm(errvec)=1.92184e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.72371017e-16 1.67146805e-01 1.67102461e-01 1.67091018e-01 + 1.66953745e-01 2.17380126e-05 -1.64300308e-03 1.66223837e-01 + 1.67103399e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156805 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360257785 E_coul = 28.33590199606379 +cycle= 13 E= -74.2975316065141 delta_E= -1.42e-14 |g|= 0 |ddm|= 3.01e-10 + CPU time for cycle= 13 57.93 sec, wall time 14.55 sec +diis-norm(errvec)=1.60424e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.50291621e-16 1.43212456e-01 1.43174945e-01 1.43166708e-01 + 1.43054874e-01 1.43113828e-01 -1.29984031e-03 1.42395498e-01 + 1.43181532e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360317442 E_coul = 28.335901996660347 +cycle= 14 E= -74.2975316065141 delta_E= 0 |g|= 0 |ddm|= 1.14e-10 + CPU time for cycle= 14 57.80 sec, wall time 14.51 sec +diis-norm(errvec)=1.28762e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360485227 E_coul = 28.335901998338244 +cycle= 15 E= -74.297531606514 delta_E= 4.26e-14 |g|= 0 |ddm|= 2.96e-10 + CPU time for cycle= 15 57.65 sec, wall time 14.47 sec +diis-norm(errvec)=9.47839e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360523302 E_coul = 28.33590199871896 +cycle= 16 E= -74.2975316065141 delta_E= -4.26e-14 |g|= 0 |ddm|= 4.75e-10 + CPU time for cycle= 16 57.62 sec, wall time 14.47 sec +diis-norm(errvec)=3.52479e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360513768 E_coul = 28.335901998623605 +cycle= 17 E= -74.2975316065141 delta_E= 0 |g|= 0 |ddm|= 3.9e-11 + CPU time for cycle= 17 58.12 sec, wall time 14.60 sec +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334336042767 E_coul = 28.335901997762644 +Extra cycle E= -74.2975316065141 delta_E= 1.42e-14 |g|= 0 |ddm|= 3.9e-11 + CPU time for scf_cycle 2967.83 sec, wall time 757.14 sec + CPU time for SCF 2967.83 sec, wall time 757.14 sec +Atomic HF for atom O converged. SCF energy = -74.2975316065141 + +Atom O, E = -74.2975316065 +Nelec from initial guess = (np.float64(4.0), np.float64(4.0)) +E1 = -102.6334336042767 Ecoul = 28.335901997762637 +init E= -74.2975316065141 + CPU time for initialize scf 4942.04 sec, wall time 1264.86 sec +alpha HOMO (B2u) = -0.426731387288463 LUMO (B2u) = 0.0684981204821024 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -1.31237526288644 LUMO = 0.0866399252551738 + mo_energy = [-2.08149768e+01 -1.31237526e+00 8.66399253e-02 2.85793200e-01 + 2.85793200e-01 4.61156804e-01 8.34919724e-01 8.34919724e-01 + 1.33712723e+00 1.33712723e+00 1.33712723e+00 1.51873680e+00 + 1.87403642e+00 1.87403642e+00 3.42899867e+00 3.42899867e+00 + 3.42899867e+00 3.86161316e+00 3.86161316e+00 4.18417942e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 5.02698275e+00 + 7.17066313e+00 7.17066313e+00 7.17066313e+00 7.72639256e+00 + 7.72639256e+00 1.06086088e+01 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.14477313e+01 1.39183380e+01 1.39183380e+01 + 1.39183380e+01 1.44612955e+01 1.44612955e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.53418140e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.41494725e+01 + 2.56043583e+01 2.65180583e+01 2.65180583e+01 2.65180583e+01 + 3.05395812e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 3.29579042e+01 5.15121622e+01 + 5.15121622e+01 5.15121622e+01 5.17129443e+01 5.17129443e+01 + 5.17129443e+01 5.17129443e+01 5.95158941e+01 6.10984038e+01 + 6.10984038e+01 1.21156981e+02 1.21156981e+02 1.21156981e+02 + 1.22959779e+02 1.22959779e+02 1.34773299e+02 2.43875652e+02 + 2.43875652e+02 2.89760517e+02 2.89760517e+02 2.89760517e+02 + 3.01322934e+02 4.26093512e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 4.72947100e+02 6.73157757e+02 + 6.80404126e+02 6.80404126e+02 6.80404126e+02 9.05397956e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.23518359e+03 1.51821337e+03 1.63339333e+03 1.63339333e+03 + 1.63339333e+03 1.74390202e+03 1.74390202e+03 3.49045198e+03 + 3.49045198e+03 3.49493019e+03 8.34753625e+03 2.14218561e+04 + 7.85991839e+04] +alpha-B1g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +alpha-B2g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +alpha-B3g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +alpha-Au nocc = 0 + mo_energy = [7.12456501e-01 1.96897905e+00 3.06229314e+00 3.06229314e+00 + 4.35002169e+00 7.33350901e+00 7.33350901e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.88439276e+00 1.51774431e+01 + 1.51774431e+01 1.77481716e+01 1.96755963e+01 1.96755963e+01 + 1.96755963e+01 3.02107419e+01 3.02107419e+01 3.55273531e+01 + 4.38666369e+01 4.38666369e+01 4.38666369e+01 6.11991323e+01 + 6.11991323e+01 7.20726513e+01 1.51685304e+02 1.70654695e+02 + 1.70654695e+02 3.15657490e+02 4.58523289e+02 4.58523289e+02 + 6.42010588e+02 8.84434900e+02 8.84434900e+02 8.84434900e+02 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 2.72763430e+03] +alpha-B1u nocc = 1 HOMO = -0.426731387288896 LUMO = 0.0684981204824564 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +alpha-B2u nocc = 1 HOMO = -0.426731387288463 LUMO = 0.0684981204821024 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +alpha-B3u nocc = 1 HOMO = -0.426731387288962 LUMO = 0.0684981204823963 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +beta-Ag nocc = 2 HOMO = -1.31237526288644 LUMO = 0.0866399252551738 + mo_energy = [-2.08149768e+01 -1.31237526e+00 8.66399253e-02 2.85793200e-01 + 2.85793200e-01 4.61156804e-01 8.34919724e-01 8.34919724e-01 + 1.33712723e+00 1.33712723e+00 1.33712723e+00 1.51873680e+00 + 1.87403642e+00 1.87403642e+00 3.42899867e+00 3.42899867e+00 + 3.42899867e+00 3.86161316e+00 3.86161316e+00 4.18417942e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 5.02698275e+00 + 7.17066313e+00 7.17066313e+00 7.17066313e+00 7.72639256e+00 + 7.72639256e+00 1.06086088e+01 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.14477313e+01 1.39183380e+01 1.39183380e+01 + 1.39183380e+01 1.44612955e+01 1.44612955e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.53418140e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.41494725e+01 + 2.56043583e+01 2.65180583e+01 2.65180583e+01 2.65180583e+01 + 3.05395812e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 3.29579042e+01 5.15121622e+01 + 5.15121622e+01 5.15121622e+01 5.17129443e+01 5.17129443e+01 + 5.17129443e+01 5.17129443e+01 5.95158941e+01 6.10984038e+01 + 6.10984038e+01 1.21156981e+02 1.21156981e+02 1.21156981e+02 + 1.22959779e+02 1.22959779e+02 1.34773299e+02 2.43875652e+02 + 2.43875652e+02 2.89760517e+02 2.89760517e+02 2.89760517e+02 + 3.01322934e+02 4.26093512e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 4.72947100e+02 6.73157757e+02 + 6.80404126e+02 6.80404126e+02 6.80404126e+02 9.05397956e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.23518359e+03 1.51821337e+03 1.63339333e+03 1.63339333e+03 + 1.63339333e+03 1.74390202e+03 1.74390202e+03 3.49045198e+03 + 3.49045198e+03 3.49493019e+03 8.34753625e+03 2.14218561e+04 + 7.85991839e+04] +beta-B1g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +beta-B2g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +beta-B3g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +beta-Au nocc = 0 + mo_energy = [7.12456501e-01 1.96897905e+00 3.06229314e+00 3.06229314e+00 + 4.35002169e+00 7.33350901e+00 7.33350901e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.88439276e+00 1.51774431e+01 + 1.51774431e+01 1.77481716e+01 1.96755963e+01 1.96755963e+01 + 1.96755963e+01 3.02107419e+01 3.02107419e+01 3.55273531e+01 + 4.38666369e+01 4.38666369e+01 4.38666369e+01 6.11991323e+01 + 6.11991323e+01 7.20726513e+01 1.51685304e+02 1.70654695e+02 + 1.70654695e+02 3.15657490e+02 4.58523289e+02 4.58523289e+02 + 6.42010588e+02 8.84434900e+02 8.84434900e+02 8.84434900e+02 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 2.72763430e+03] +beta-B1u nocc = 0 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +beta-B2u nocc = 0 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +beta-B3u nocc = 0 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +multiplicity = 3.75 2S+1 = 4 +E1 = -96.46757003928228 Ecoul = 22.253517957127364 +cycle= 1 E= -74.2140520821549 delta_E= 0.0835 |g|= 0.546 |ddm|= 0.609 + CPU time for cycle= 1 117.21 sec, wall time 29.63 sec +diis-norm(errvec)=0.771924 +diis-c [-0.59586634 1. ] +alpha HOMO (B2u) = -1.46986523045368 LUMO (Ag) = -0.169943210255621 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.23481353326021 LUMO = -0.169943210255621 + mo_energy = [-2.19014501e+01 -2.23481353e+00 -1.69943210e-01 3.96104794e-02 + 3.96104794e-02 1.35174793e-01 4.54474307e-01 4.54474307e-01 + 1.03055942e+00 1.03055942e+00 1.03055942e+00 1.04800983e+00 + 1.36892006e+00 1.36892006e+00 2.98478819e+00 2.98478819e+00 + 2.98478819e+00 3.24413333e+00 3.24413333e+00 3.54506342e+00 + 4.60263344e+00 4.60263344e+00 4.60263344e+00 4.60263344e+00 + 6.59043574e+00 6.59043574e+00 6.59043574e+00 6.99937234e+00 + 6.99937234e+00 9.81517670e+00 1.08691771e+01 1.08691771e+01 + 1.08691771e+01 1.08691771e+01 1.32065656e+01 1.32065656e+01 + 1.32065656e+01 1.39120964e+01 1.39120964e+01 1.39120964e+01 + 1.39120964e+01 1.39120964e+01 1.45118289e+01 1.45118289e+01 + 2.34086212e+01 2.34086212e+01 2.34086212e+01 2.34086212e+01 + 2.46931075e+01 2.56858931e+01 2.56858931e+01 2.56858931e+01 + 2.96228528e+01 2.96228528e+01 3.22299372e+01 3.22299372e+01 + 3.22299372e+01 3.22299372e+01 3.22299372e+01 5.05756829e+01 + 5.05756829e+01 5.05756829e+01 5.08216165e+01 5.08216165e+01 + 5.08216165e+01 5.08216165e+01 5.85285426e+01 6.01179840e+01 + 6.01179840e+01 1.20136870e+02 1.20136870e+02 1.20136870e+02 + 1.21938874e+02 1.21938874e+02 1.33743860e+02 2.42832771e+02 + 2.42832771e+02 2.88710926e+02 2.88710926e+02 2.88710926e+02 + 3.00272923e+02 4.25037687e+02 4.25037687e+02 4.25037687e+02 + 4.25037687e+02 4.71892745e+02 4.71892745e+02 6.72098531e+02 + 6.79343806e+02 6.79343806e+02 6.79343806e+02 9.04337643e+02 + 9.04337643e+02 1.23412031e+03 1.23412031e+03 1.23412031e+03 + 1.23412031e+03 1.51715024e+03 1.63232912e+03 1.63232912e+03 + 1.63232912e+03 1.74283869e+03 1.74283869e+03 3.48938719e+03 + 3.48938719e+03 3.49386545e+03 8.34647086e+03 2.14207904e+04 + 7.85981182e+04] +alpha-B1g nocc = 0 + mo_energy = [3.96104794e-02 4.54474307e-01 1.03055942e+00 1.03055942e+00 + 1.36892006e+00 2.98478819e+00 2.98478819e+00 3.24413333e+00 + 4.60263344e+00 4.60263344e+00 4.60263344e+00 6.59043574e+00 + 6.59043574e+00 6.99937234e+00 1.08691771e+01 1.08691771e+01 + 1.08691771e+01 1.32065656e+01 1.32065656e+01 1.39120964e+01 + 1.39120964e+01 1.39120964e+01 1.39120964e+01 1.45118289e+01 + 2.34086212e+01 2.34086212e+01 2.34086212e+01 2.56858931e+01 + 2.56858931e+01 2.96228528e+01 3.22299372e+01 3.22299372e+01 + 3.22299372e+01 3.22299372e+01 5.05756829e+01 5.05756829e+01 + 5.08216165e+01 5.08216165e+01 5.08216165e+01 6.01179840e+01 + 1.20136870e+02 1.20136870e+02 1.21938874e+02 2.42832771e+02 + 2.88710926e+02 2.88710926e+02 4.25037687e+02 4.25037687e+02 + 4.25037687e+02 4.71892745e+02 6.79343806e+02 6.79343806e+02 + 9.04337643e+02 1.23412031e+03 1.23412031e+03 1.23412031e+03 + 1.63232912e+03 1.63232912e+03 1.74283869e+03 3.48938719e+03] +alpha-B2g nocc = 0 + mo_energy = [3.96104794e-02 4.54474307e-01 1.03055942e+00 1.03055942e+00 + 1.36892006e+00 2.98478819e+00 2.98478819e+00 3.24413333e+00 + 4.60263344e+00 4.60263344e+00 4.60263344e+00 6.59043574e+00 + 6.59043574e+00 6.99937234e+00 1.08691771e+01 1.08691771e+01 + 1.08691771e+01 1.32065656e+01 1.32065656e+01 1.39120964e+01 + 1.39120964e+01 1.39120964e+01 1.39120964e+01 1.45118289e+01 + 2.34086212e+01 2.34086212e+01 2.34086212e+01 2.56858931e+01 + 2.56858931e+01 2.96228528e+01 3.22299372e+01 3.22299372e+01 + 3.22299372e+01 3.22299372e+01 5.05756829e+01 5.05756829e+01 + 5.08216165e+01 5.08216165e+01 5.08216165e+01 6.01179840e+01 + 1.20136870e+02 1.20136870e+02 1.21938874e+02 2.42832771e+02 + 2.88710926e+02 2.88710926e+02 4.25037687e+02 4.25037687e+02 + 4.25037687e+02 4.71892745e+02 6.79343806e+02 6.79343806e+02 + 9.04337643e+02 1.23412031e+03 1.23412031e+03 1.23412031e+03 + 1.63232912e+03 1.63232912e+03 1.74283869e+03 3.48938719e+03] +alpha-B3g nocc = 0 + mo_energy = [3.96104794e-02 4.54474307e-01 1.03055942e+00 1.03055942e+00 + 1.36892006e+00 2.98478819e+00 2.98478819e+00 3.24413333e+00 + 4.60263344e+00 4.60263344e+00 4.60263344e+00 6.59043574e+00 + 6.59043574e+00 6.99937234e+00 1.08691771e+01 1.08691771e+01 + 1.08691771e+01 1.32065656e+01 1.32065656e+01 1.39120964e+01 + 1.39120964e+01 1.39120964e+01 1.39120964e+01 1.45118289e+01 + 2.34086212e+01 2.34086212e+01 2.34086212e+01 2.56858931e+01 + 2.56858931e+01 2.96228528e+01 3.22299372e+01 3.22299372e+01 + 3.22299372e+01 3.22299372e+01 5.05756829e+01 5.05756829e+01 + 5.08216165e+01 5.08216165e+01 5.08216165e+01 6.01179840e+01 + 1.20136870e+02 1.20136870e+02 1.21938874e+02 2.42832771e+02 + 2.88710926e+02 2.88710926e+02 4.25037687e+02 4.25037687e+02 + 4.25037687e+02 4.71892745e+02 6.79343806e+02 6.79343806e+02 + 9.04337643e+02 1.23412031e+03 1.23412031e+03 1.23412031e+03 + 1.63232912e+03 1.63232912e+03 1.74283869e+03 3.48938719e+03] +alpha-Au nocc = 0 + mo_energy = [4.32419339e-01 1.54850445e+00 2.67546629e+00 2.67546629e+00 + 3.78590853e+00 6.79518278e+00 6.79518278e+00 8.14956027e+00 + 8.14956027e+00 8.14956027e+00 8.18367729e+00 1.44910819e+01 + 1.44910819e+01 1.69268143e+01 1.90227901e+01 1.90227901e+01 + 1.90227901e+01 2.93883181e+01 2.93883181e+01 3.46090626e+01 + 4.30387904e+01 4.30387904e+01 4.30387904e+01 6.02615052e+01 + 6.02615052e+01 7.10853889e+01 1.50655612e+02 1.69622608e+02 + 1.69622608e+02 3.14608074e+02 4.57467031e+02 4.57467031e+02 + 6.40952068e+02 8.83374087e+02 8.83374087e+02 8.83374087e+02 + 1.22035158e+03 1.22035158e+03 1.29989761e+03 2.72656962e+03] +alpha-B1u nocc = 1 HOMO = -1.46986523045377 LUMO = -0.107750081579977 + mo_energy = [-1.46986523e+00 -1.07750082e-01 2.64676040e-02 3.77211403e-01 + 4.32419339e-01 4.32419339e-01 1.25083437e+00 1.54850445e+00 + 1.54850445e+00 2.67546629e+00 2.67546629e+00 2.67546629e+00 + 3.23981672e+00 3.78590853e+00 3.78590853e+00 6.79518278e+00 + 6.79518278e+00 6.79518278e+00 7.54954854e+00 8.14956027e+00 + 8.14956027e+00 8.14956027e+00 8.14956027e+00 8.18367729e+00 + 8.18367729e+00 1.44910819e+01 1.44910819e+01 1.44910819e+01 + 1.66963901e+01 1.69268143e+01 1.69268143e+01 1.90227901e+01 + 1.90227901e+01 1.90227901e+01 1.90227901e+01 2.93883181e+01 + 2.93883181e+01 2.93883181e+01 3.46090626e+01 3.46090626e+01 + 3.59682476e+01 4.30387904e+01 4.30387904e+01 4.30387904e+01 + 4.30387904e+01 6.02615052e+01 6.02615052e+01 6.02615052e+01 + 7.10853889e+01 7.10853889e+01 7.58480981e+01 1.50655612e+02 + 1.50655612e+02 1.54579767e+02 1.69622608e+02 1.69622608e+02 + 1.69622608e+02 3.03400182e+02 3.14608074e+02 3.14608074e+02 + 4.57467031e+02 4.57467031e+02 4.57467031e+02 5.80471351e+02 + 6.40952068e+02 6.40952068e+02 8.83374087e+02 8.83374087e+02 + 8.83374087e+02 8.83374087e+02 1.09739883e+03 1.22035158e+03 + 1.22035158e+03 1.22035158e+03 1.29989761e+03 1.29989761e+03 + 2.09676393e+03 2.72656962e+03 2.72656962e+03 4.15508886e+03] +alpha-B2u nocc = 1 HOMO = -1.46986523045368 LUMO = -0.10775008157967 + mo_energy = [-1.46986523e+00 -1.07750082e-01 2.64676040e-02 3.77211403e-01 + 4.32419339e-01 4.32419339e-01 1.25083437e+00 1.54850445e+00 + 1.54850445e+00 2.67546629e+00 2.67546629e+00 2.67546629e+00 + 3.23981672e+00 3.78590853e+00 3.78590853e+00 6.79518278e+00 + 6.79518278e+00 6.79518278e+00 7.54954854e+00 8.14956027e+00 + 8.14956027e+00 8.14956027e+00 8.14956027e+00 8.18367729e+00 + 8.18367729e+00 1.44910819e+01 1.44910819e+01 1.44910819e+01 + 1.66963901e+01 1.69268143e+01 1.69268143e+01 1.90227901e+01 + 1.90227901e+01 1.90227901e+01 1.90227901e+01 2.93883181e+01 + 2.93883181e+01 2.93883181e+01 3.46090626e+01 3.46090626e+01 + 3.59682476e+01 4.30387904e+01 4.30387904e+01 4.30387904e+01 + 4.30387904e+01 6.02615052e+01 6.02615052e+01 6.02615052e+01 + 7.10853889e+01 7.10853889e+01 7.58480981e+01 1.50655612e+02 + 1.50655612e+02 1.54579767e+02 1.69622608e+02 1.69622608e+02 + 1.69622608e+02 3.03400182e+02 3.14608074e+02 3.14608074e+02 + 4.57467031e+02 4.57467031e+02 4.57467031e+02 5.80471351e+02 + 6.40952068e+02 6.40952068e+02 8.83374087e+02 8.83374087e+02 + 8.83374087e+02 8.83374087e+02 1.09739883e+03 1.22035158e+03 + 1.22035158e+03 1.22035158e+03 1.29989761e+03 1.29989761e+03 + 2.09676393e+03 2.72656962e+03 2.72656962e+03 4.15508886e+03] +alpha-B3u nocc = 1 HOMO = -1.46986523045383 LUMO = -0.107750081580107 + mo_energy = [-1.46986523e+00 -1.07750082e-01 2.64676040e-02 3.77211403e-01 + 4.32419339e-01 4.32419339e-01 1.25083437e+00 1.54850445e+00 + 1.54850445e+00 2.67546629e+00 2.67546629e+00 2.67546629e+00 + 3.23981672e+00 3.78590853e+00 3.78590853e+00 6.79518278e+00 + 6.79518278e+00 6.79518278e+00 7.54954854e+00 8.14956027e+00 + 8.14956027e+00 8.14956027e+00 8.14956027e+00 8.18367729e+00 + 8.18367729e+00 1.44910819e+01 1.44910819e+01 1.44910819e+01 + 1.66963901e+01 1.69268143e+01 1.69268143e+01 1.90227901e+01 + 1.90227901e+01 1.90227901e+01 1.90227901e+01 2.93883181e+01 + 2.93883181e+01 2.93883181e+01 3.46090626e+01 3.46090626e+01 + 3.59682476e+01 4.30387904e+01 4.30387904e+01 4.30387904e+01 + 4.30387904e+01 6.02615052e+01 6.02615052e+01 6.02615052e+01 + 7.10853889e+01 7.10853889e+01 7.58480981e+01 1.50655612e+02 + 1.50655612e+02 1.54579767e+02 1.69622608e+02 1.69622608e+02 + 1.69622608e+02 3.03400182e+02 3.14608074e+02 3.14608074e+02 + 4.57467031e+02 4.57467031e+02 4.57467031e+02 5.80471351e+02 + 6.40952068e+02 6.40952068e+02 8.83374087e+02 8.83374087e+02 + 8.83374087e+02 8.83374087e+02 1.09739883e+03 1.22035158e+03 + 1.22035158e+03 1.22035158e+03 1.29989761e+03 1.29989761e+03 + 2.09676393e+03 2.72656962e+03 2.72656962e+03 4.15508886e+03] +beta-Ag nocc = 2 HOMO = -1.76965934349711 LUMO = -0.146561593589134 + mo_energy = [-2.18050632e+01 -1.76965934e+00 -1.46561594e-01 5.38008693e-02 + 5.38008693e-02 1.68860283e-01 5.11747608e-01 5.11747608e-01 + 1.03634354e+00 1.03634354e+00 1.03634354e+00 1.10759974e+00 + 1.46446283e+00 1.46446283e+00 3.00664201e+00 3.00664201e+00 + 3.00664201e+00 3.35177871e+00 3.35177871e+00 3.62266615e+00 + 4.61187680e+00 4.61187680e+00 4.61187680e+00 4.61187680e+00 + 6.62952897e+00 6.62952897e+00 6.62952897e+00 7.09937971e+00 + 7.09937971e+00 9.88955452e+00 1.08902252e+01 1.08902252e+01 + 1.08902252e+01 1.08902252e+01 1.32561207e+01 1.32561207e+01 + 1.32561207e+01 1.39241428e+01 1.39241428e+01 1.39241428e+01 + 1.39241428e+01 1.39241428e+01 1.45932940e+01 1.45932940e+01 + 2.34400816e+01 2.34400816e+01 2.34400816e+01 2.34400816e+01 + 2.47479869e+01 2.57358393e+01 2.57358393e+01 2.57358393e+01 + 2.96816381e+01 2.96816381e+01 3.22506764e+01 3.22506764e+01 + 3.22506764e+01 3.22506764e+01 3.22506764e+01 5.06173304e+01 + 5.06173304e+01 5.06173304e+01 5.08552217e+01 5.08552217e+01 + 5.08552217e+01 5.08552217e+01 5.85615048e+01 6.01554687e+01 + 6.01554687e+01 1.20162080e+02 1.20162080e+02 1.20162080e+02 + 1.21960038e+02 1.21960038e+02 1.33760683e+02 2.42843684e+02 + 2.42843684e+02 2.88721807e+02 2.88721807e+02 2.88721807e+02 + 3.00280446e+02 4.25046018e+02 4.25046018e+02 4.25046018e+02 + 4.25046018e+02 4.71898044e+02 4.71898044e+02 6.72101561e+02 + 6.79347784e+02 6.79347784e+02 6.79347784e+02 9.04340074e+02 + 9.04340074e+02 1.23412246e+03 1.23412246e+03 1.23412246e+03 + 1.23412246e+03 1.51715137e+03 1.63233033e+03 1.63233033e+03 + 1.63233033e+03 1.74283973e+03 1.74283973e+03 3.48938758e+03 + 3.48938758e+03 3.49386585e+03 8.34647100e+03 2.14207905e+04 + 7.85981182e+04] +beta-B1g nocc = 0 + mo_energy = [5.38008693e-02 5.11747608e-01 1.03634354e+00 1.03634354e+00 + 1.46446283e+00 3.00664201e+00 3.00664201e+00 3.35177871e+00 + 4.61187680e+00 4.61187680e+00 4.61187680e+00 6.62952897e+00 + 6.62952897e+00 7.09937971e+00 1.08902252e+01 1.08902252e+01 + 1.08902252e+01 1.32561207e+01 1.32561207e+01 1.39241428e+01 + 1.39241428e+01 1.39241428e+01 1.39241428e+01 1.45932940e+01 + 2.34400816e+01 2.34400816e+01 2.34400816e+01 2.57358393e+01 + 2.57358393e+01 2.96816381e+01 3.22506764e+01 3.22506764e+01 + 3.22506764e+01 3.22506764e+01 5.06173304e+01 5.06173304e+01 + 5.08552217e+01 5.08552217e+01 5.08552217e+01 6.01554687e+01 + 1.20162080e+02 1.20162080e+02 1.21960038e+02 2.42843684e+02 + 2.88721807e+02 2.88721807e+02 4.25046018e+02 4.25046018e+02 + 4.25046018e+02 4.71898044e+02 6.79347784e+02 6.79347784e+02 + 9.04340074e+02 1.23412246e+03 1.23412246e+03 1.23412246e+03 + 1.63233033e+03 1.63233033e+03 1.74283973e+03 3.48938758e+03] +beta-B2g nocc = 0 + mo_energy = [5.38008693e-02 5.11747608e-01 1.03634354e+00 1.03634354e+00 + 1.46446283e+00 3.00664201e+00 3.00664201e+00 3.35177871e+00 + 4.61187680e+00 4.61187680e+00 4.61187680e+00 6.62952897e+00 + 6.62952897e+00 7.09937971e+00 1.08902252e+01 1.08902252e+01 + 1.08902252e+01 1.32561207e+01 1.32561207e+01 1.39241428e+01 + 1.39241428e+01 1.39241428e+01 1.39241428e+01 1.45932940e+01 + 2.34400816e+01 2.34400816e+01 2.34400816e+01 2.57358393e+01 + 2.57358393e+01 2.96816381e+01 3.22506764e+01 3.22506764e+01 + 3.22506764e+01 3.22506764e+01 5.06173304e+01 5.06173304e+01 + 5.08552217e+01 5.08552217e+01 5.08552217e+01 6.01554687e+01 + 1.20162080e+02 1.20162080e+02 1.21960038e+02 2.42843684e+02 + 2.88721807e+02 2.88721807e+02 4.25046018e+02 4.25046018e+02 + 4.25046018e+02 4.71898044e+02 6.79347784e+02 6.79347784e+02 + 9.04340074e+02 1.23412246e+03 1.23412246e+03 1.23412246e+03 + 1.63233033e+03 1.63233033e+03 1.74283973e+03 3.48938758e+03] +beta-B3g nocc = 0 + mo_energy = [5.38008693e-02 5.11747608e-01 1.03634354e+00 1.03634354e+00 + 1.46446283e+00 3.00664201e+00 3.00664201e+00 3.35177871e+00 + 4.61187680e+00 4.61187680e+00 4.61187680e+00 6.62952897e+00 + 6.62952897e+00 7.09937971e+00 1.08902252e+01 1.08902252e+01 + 1.08902252e+01 1.32561207e+01 1.32561207e+01 1.39241428e+01 + 1.39241428e+01 1.39241428e+01 1.39241428e+01 1.45932940e+01 + 2.34400816e+01 2.34400816e+01 2.34400816e+01 2.57358393e+01 + 2.57358393e+01 2.96816381e+01 3.22506764e+01 3.22506764e+01 + 3.22506764e+01 3.22506764e+01 5.06173304e+01 5.06173304e+01 + 5.08552217e+01 5.08552217e+01 5.08552217e+01 6.01554687e+01 + 1.20162080e+02 1.20162080e+02 1.21960038e+02 2.42843684e+02 + 2.88721807e+02 2.88721807e+02 4.25046018e+02 4.25046018e+02 + 4.25046018e+02 4.71898044e+02 6.79347784e+02 6.79347784e+02 + 9.04340074e+02 1.23412246e+03 1.23412246e+03 1.23412246e+03 + 1.63233033e+03 1.63233033e+03 1.74283973e+03 3.48938758e+03] +beta-Au nocc = 0 + mo_energy = [4.39763407e-01 1.58060512e+00 2.68481627e+00 2.68481627e+00 + 3.84542505e+00 6.81930794e+00 6.81930794e+00 8.16030445e+00 + 8.16030445e+00 8.16030445e+00 8.25708808e+00 1.45276716e+01 + 1.45276716e+01 1.69966751e+01 1.90439098e+01 1.90439098e+01 + 1.90439098e+01 2.94291740e+01 2.94291740e+01 3.46635130e+01 + 4.30670661e+01 4.30670661e+01 4.30670661e+01 6.02971040e+01 + 6.02971040e+01 7.11208698e+01 1.50674818e+02 1.69642125e+02 + 1.69642125e+02 3.14617169e+02 4.57474022e+02 4.57474022e+02 + 6.40956053e+02 8.83377623e+02 8.83377623e+02 8.83377623e+02 + 1.22035355e+03 1.22035355e+03 1.29989922e+03 2.72657018e+03] +beta-B1u nocc = 0 + mo_energy = [-5.83149550e-01 -9.48229438e-02 4.89506798e-02 4.25466681e-01 + 4.39763407e-01 4.39763407e-01 1.32539080e+00 1.58060512e+00 + 1.58060512e+00 2.68481627e+00 2.68481627e+00 2.68481627e+00 + 3.32662851e+00 3.84542505e+00 3.84542505e+00 6.81930794e+00 + 6.81930794e+00 6.81930794e+00 7.63148226e+00 8.16030445e+00 + 8.16030445e+00 8.16030445e+00 8.16030445e+00 8.25708808e+00 + 8.25708808e+00 1.45276716e+01 1.45276716e+01 1.45276716e+01 + 1.67623982e+01 1.69966751e+01 1.69966751e+01 1.90439098e+01 + 1.90439098e+01 1.90439098e+01 1.90439098e+01 2.94291740e+01 + 2.94291740e+01 2.94291740e+01 3.46635130e+01 3.46635130e+01 + 3.60142010e+01 4.30670661e+01 4.30670661e+01 4.30670661e+01 + 4.30670661e+01 6.02971040e+01 6.02971040e+01 6.02971040e+01 + 7.11208698e+01 7.11208698e+01 7.58760257e+01 1.50674818e+02 + 1.50674818e+02 1.54595157e+02 1.69642125e+02 1.69642125e+02 + 1.69642125e+02 3.03408149e+02 3.14617169e+02 3.14617169e+02 + 4.57474022e+02 4.57474022e+02 4.57474022e+02 5.80475265e+02 + 6.40956053e+02 6.40956053e+02 8.83377623e+02 8.83377623e+02 + 8.83377623e+02 8.83377623e+02 1.09740066e+03 1.22035355e+03 + 1.22035355e+03 1.22035355e+03 1.29989922e+03 1.29989922e+03 + 2.09676472e+03 2.72657018e+03 2.72657018e+03 4.15508917e+03] +beta-B2u nocc = 0 + mo_energy = [-5.83149550e-01 -9.48229438e-02 4.89506798e-02 4.25466681e-01 + 4.39763407e-01 4.39763407e-01 1.32539080e+00 1.58060512e+00 + 1.58060512e+00 2.68481627e+00 2.68481627e+00 2.68481627e+00 + 3.32662851e+00 3.84542505e+00 3.84542505e+00 6.81930794e+00 + 6.81930794e+00 6.81930794e+00 7.63148226e+00 8.16030445e+00 + 8.16030445e+00 8.16030445e+00 8.16030445e+00 8.25708808e+00 + 8.25708808e+00 1.45276716e+01 1.45276716e+01 1.45276716e+01 + 1.67623982e+01 1.69966751e+01 1.69966751e+01 1.90439098e+01 + 1.90439098e+01 1.90439098e+01 1.90439098e+01 2.94291740e+01 + 2.94291740e+01 2.94291740e+01 3.46635130e+01 3.46635130e+01 + 3.60142010e+01 4.30670661e+01 4.30670661e+01 4.30670661e+01 + 4.30670661e+01 6.02971040e+01 6.02971040e+01 6.02971040e+01 + 7.11208698e+01 7.11208698e+01 7.58760257e+01 1.50674818e+02 + 1.50674818e+02 1.54595157e+02 1.69642125e+02 1.69642125e+02 + 1.69642125e+02 3.03408149e+02 3.14617169e+02 3.14617169e+02 + 4.57474022e+02 4.57474022e+02 4.57474022e+02 5.80475265e+02 + 6.40956053e+02 6.40956053e+02 8.83377623e+02 8.83377623e+02 + 8.83377623e+02 8.83377623e+02 1.09740066e+03 1.22035355e+03 + 1.22035355e+03 1.22035355e+03 1.29989922e+03 1.29989922e+03 + 2.09676472e+03 2.72657018e+03 2.72657018e+03 4.15508917e+03] +beta-B3u nocc = 0 + mo_energy = [-5.83149550e-01 -9.48229438e-02 4.89506798e-02 4.25466681e-01 + 4.39763407e-01 4.39763407e-01 1.32539080e+00 1.58060512e+00 + 1.58060512e+00 2.68481627e+00 2.68481627e+00 2.68481627e+00 + 3.32662851e+00 3.84542505e+00 3.84542505e+00 6.81930794e+00 + 6.81930794e+00 6.81930794e+00 7.63148226e+00 8.16030445e+00 + 8.16030445e+00 8.16030445e+00 8.16030445e+00 8.25708808e+00 + 8.25708808e+00 1.45276716e+01 1.45276716e+01 1.45276716e+01 + 1.67623982e+01 1.69966751e+01 1.69966751e+01 1.90439098e+01 + 1.90439098e+01 1.90439098e+01 1.90439098e+01 2.94291740e+01 + 2.94291740e+01 2.94291740e+01 3.46635130e+01 3.46635130e+01 + 3.60142010e+01 4.30670661e+01 4.30670661e+01 4.30670661e+01 + 4.30670661e+01 6.02971040e+01 6.02971040e+01 6.02971040e+01 + 7.11208698e+01 7.11208698e+01 7.58760257e+01 1.50674818e+02 + 1.50674818e+02 1.54595157e+02 1.69642125e+02 1.69642125e+02 + 1.69642125e+02 3.03408149e+02 3.14617169e+02 3.14617169e+02 + 4.57474022e+02 4.57474022e+02 4.57474022e+02 5.80475265e+02 + 6.40956053e+02 6.40956053e+02 8.83377623e+02 8.83377623e+02 + 8.83377623e+02 8.83377623e+02 1.09740066e+03 1.22035355e+03 + 1.22035355e+03 1.22035355e+03 1.29989922e+03 1.29989922e+03 + 2.09676472e+03 2.72657018e+03 2.72657018e+03 4.15508917e+03] +multiplicity = 3.7504028 2S+1 = 4.0002014 +E1 = -98.57966019686779 Ecoul = 24.209402464915307 +cycle= 2 E= -74.3702577319525 delta_E= -0.156 |g|= 0.15 |ddm|= 0.369 + CPU time for cycle= 2 113.90 sec, wall time 29.04 sec +diis-norm(errvec)=0.212445 +diis-c [-0.03610937 0.11266129 0.88733871] +alpha HOMO (B3u) = -1.33415198541503 LUMO (Ag) = -0.152105475143226 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07923942230363 LUMO = -0.152105475143226 + mo_energy = [-2.14313945e+01 -2.07923942e+00 -1.52105475e-01 4.98055356e-02 + 4.98055356e-02 1.60628785e-01 4.90769938e-01 4.90769938e-01 + 1.03768159e+00 1.03768159e+00 1.03768159e+00 1.10380342e+00 + 1.42935763e+00 1.42935763e+00 3.01827607e+00 3.01827607e+00 + 3.01827607e+00 3.33890279e+00 3.33890279e+00 3.66328956e+00 + 4.62503215e+00 4.62503215e+00 4.62503215e+00 4.62503215e+00 + 6.67234726e+00 6.67234726e+00 6.67234726e+00 7.15393524e+00 + 7.15393524e+00 1.00300723e+01 1.09458208e+01 1.09458208e+01 + 1.09458208e+01 1.09458208e+01 1.33604124e+01 1.33604124e+01 + 1.33604124e+01 1.39723453e+01 1.39723453e+01 1.39723453e+01 + 1.39723453e+01 1.39723453e+01 1.47469927e+01 1.47469927e+01 + 2.35826547e+01 2.35826547e+01 2.35826547e+01 2.35826547e+01 + 2.50143401e+01 2.59307658e+01 2.59307658e+01 2.59307658e+01 + 2.99434490e+01 2.99434490e+01 3.23952491e+01 3.23952491e+01 + 3.23952491e+01 3.23952491e+01 3.23952491e+01 5.09203284e+01 + 5.09203284e+01 5.09203284e+01 5.11236802e+01 5.11236802e+01 + 5.11236802e+01 5.11236802e+01 5.89369063e+01 6.05126539e+01 + 6.05126539e+01 1.20577759e+02 1.20577759e+02 1.20577759e+02 + 1.22387763e+02 1.22387763e+02 1.34210075e+02 2.43316189e+02 + 2.43316189e+02 2.89198513e+02 2.89198513e+02 2.89198513e+02 + 3.00774134e+02 4.25532652e+02 4.25532652e+02 4.25532652e+02 + 4.25532652e+02 4.72398416e+02 4.72398416e+02 6.72621131e+02 + 6.79857526e+02 6.79857526e+02 6.79857526e+02 9.04858901e+02 + 9.04858901e+02 1.23464078e+03 1.23464078e+03 1.23464078e+03 + 1.23464078e+03 1.51768644e+03 1.63286089e+03 1.63286089e+03 + 1.63286089e+03 1.74337176e+03 1.74337176e+03 3.48993004e+03 + 3.48993004e+03 3.49441031e+03 8.34702099e+03 2.14213436e+04 + 7.85986728e+04] +alpha-B1g nocc = 0 + mo_energy = [4.98055356e-02 4.90769938e-01 1.03768159e+00 1.03768159e+00 + 1.42935763e+00 3.01827607e+00 3.01827607e+00 3.33890279e+00 + 4.62503215e+00 4.62503215e+00 4.62503215e+00 6.67234726e+00 + 6.67234726e+00 7.15393524e+00 1.09458208e+01 1.09458208e+01 + 1.09458208e+01 1.33604124e+01 1.33604124e+01 1.39723453e+01 + 1.39723453e+01 1.39723453e+01 1.39723453e+01 1.47469927e+01 + 2.35826547e+01 2.35826547e+01 2.35826547e+01 2.59307658e+01 + 2.59307658e+01 2.99434490e+01 3.23952491e+01 3.23952491e+01 + 3.23952491e+01 3.23952491e+01 5.09203284e+01 5.09203284e+01 + 5.11236802e+01 5.11236802e+01 5.11236802e+01 6.05126539e+01 + 1.20577759e+02 1.20577759e+02 1.22387763e+02 2.43316189e+02 + 2.89198513e+02 2.89198513e+02 4.25532652e+02 4.25532652e+02 + 4.25532652e+02 4.72398416e+02 6.79857526e+02 6.79857526e+02 + 9.04858901e+02 1.23464078e+03 1.23464078e+03 1.23464078e+03 + 1.63286089e+03 1.63286089e+03 1.74337176e+03 3.48993004e+03] +alpha-B2g nocc = 0 + mo_energy = [4.98055356e-02 4.90769938e-01 1.03768159e+00 1.03768159e+00 + 1.42935763e+00 3.01827607e+00 3.01827607e+00 3.33890279e+00 + 4.62503215e+00 4.62503215e+00 4.62503215e+00 6.67234726e+00 + 6.67234726e+00 7.15393524e+00 1.09458208e+01 1.09458208e+01 + 1.09458208e+01 1.33604124e+01 1.33604124e+01 1.39723453e+01 + 1.39723453e+01 1.39723453e+01 1.39723453e+01 1.47469927e+01 + 2.35826547e+01 2.35826547e+01 2.35826547e+01 2.59307658e+01 + 2.59307658e+01 2.99434490e+01 3.23952491e+01 3.23952491e+01 + 3.23952491e+01 3.23952491e+01 5.09203284e+01 5.09203284e+01 + 5.11236802e+01 5.11236802e+01 5.11236802e+01 6.05126539e+01 + 1.20577759e+02 1.20577759e+02 1.22387763e+02 2.43316189e+02 + 2.89198513e+02 2.89198513e+02 4.25532652e+02 4.25532652e+02 + 4.25532652e+02 4.72398416e+02 6.79857526e+02 6.79857526e+02 + 9.04858901e+02 1.23464078e+03 1.23464078e+03 1.23464078e+03 + 1.63286089e+03 1.63286089e+03 1.74337176e+03 3.48993004e+03] +alpha-B3g nocc = 0 + mo_energy = [4.98055356e-02 4.90769938e-01 1.03768159e+00 1.03768159e+00 + 1.42935763e+00 3.01827607e+00 3.01827607e+00 3.33890279e+00 + 4.62503215e+00 4.62503215e+00 4.62503215e+00 6.67234726e+00 + 6.67234726e+00 7.15393524e+00 1.09458208e+01 1.09458208e+01 + 1.09458208e+01 1.33604124e+01 1.33604124e+01 1.39723453e+01 + 1.39723453e+01 1.39723453e+01 1.39723453e+01 1.47469927e+01 + 2.35826547e+01 2.35826547e+01 2.35826547e+01 2.59307658e+01 + 2.59307658e+01 2.99434490e+01 3.23952491e+01 3.23952491e+01 + 3.23952491e+01 3.23952491e+01 5.09203284e+01 5.09203284e+01 + 5.11236802e+01 5.11236802e+01 5.11236802e+01 6.05126539e+01 + 1.20577759e+02 1.20577759e+02 1.22387763e+02 2.43316189e+02 + 2.89198513e+02 2.89198513e+02 4.25532652e+02 4.25532652e+02 + 4.25532652e+02 4.72398416e+02 6.79857526e+02 6.79857526e+02 + 9.04858901e+02 1.23464078e+03 1.23464078e+03 1.23464078e+03 + 1.63286089e+03 1.63286089e+03 1.74337176e+03 3.48993004e+03] +alpha-Au nocc = 0 + mo_energy = [4.39410560e-01 1.58141370e+00 2.69191343e+00 2.69191343e+00 + 3.86272990e+00 6.85595070e+00 6.85595070e+00 8.18694131e+00 + 8.18694131e+00 8.18694131e+00 8.32627561e+00 1.46278859e+01 + 1.46278859e+01 1.71558446e+01 1.91378905e+01 1.91378905e+01 + 1.91378905e+01 2.96260282e+01 2.96260282e+01 3.49301112e+01 + 4.32836761e+01 4.32836761e+01 4.32836761e+01 6.06089435e+01 + 6.06089435e+01 7.14858500e+01 1.51113560e+02 1.70079543e+02 + 1.70079543e+02 3.15099535e+02 4.57966619e+02 4.57966619e+02 + 6.41464563e+02 8.83883634e+02 8.83883634e+02 8.83883634e+02 + 1.22087554e+03 1.22087554e+03 1.30042509e+03 2.72710907e+03] +alpha-B1u nocc = 1 HOMO = -1.33415198541548 LUMO = -0.100857073793471 + mo_energy = [-1.33415199e+00 -1.00857074e-01 3.76659992e-02 4.04037646e-01 + 4.39410560e-01 4.39410560e-01 1.30880234e+00 1.58141370e+00 + 1.58141370e+00 2.69191343e+00 2.69191343e+00 2.69191343e+00 + 3.35126480e+00 3.86272990e+00 3.86272990e+00 6.85595070e+00 + 6.85595070e+00 6.85595070e+00 7.73586695e+00 8.18694131e+00 + 8.18694131e+00 8.18694131e+00 8.18694131e+00 8.32627561e+00 + 8.32627561e+00 1.46278859e+01 1.46278859e+01 1.46278859e+01 + 1.69703362e+01 1.71558446e+01 1.71558446e+01 1.91378905e+01 + 1.91378905e+01 1.91378905e+01 1.91378905e+01 2.96260282e+01 + 2.96260282e+01 2.96260282e+01 3.49301112e+01 3.49301112e+01 + 3.63265014e+01 4.32836761e+01 4.32836761e+01 4.32836761e+01 + 4.32836761e+01 6.06089435e+01 6.06089435e+01 6.06089435e+01 + 7.14858500e+01 7.14858500e+01 7.62717579e+01 1.51113560e+02 + 1.51113560e+02 1.55046544e+02 1.70079543e+02 1.70079543e+02 + 1.70079543e+02 3.03894461e+02 3.15099535e+02 3.15099535e+02 + 4.57966619e+02 4.57966619e+02 4.57966619e+02 5.80984188e+02 + 6.41464563e+02 6.41464563e+02 8.83883634e+02 8.83883634e+02 + 8.83883634e+02 8.83883634e+02 1.09792505e+03 1.22087554e+03 + 1.22087554e+03 1.22087554e+03 1.30042509e+03 1.30042509e+03 + 2.09730046e+03 2.72710907e+03 2.72710907e+03 4.15563387e+03] +alpha-B2u nocc = 1 HOMO = -1.3341519854154 LUMO = -0.100857073793488 + mo_energy = [-1.33415199e+00 -1.00857074e-01 3.76659992e-02 4.04037646e-01 + 4.39410560e-01 4.39410560e-01 1.30880234e+00 1.58141370e+00 + 1.58141370e+00 2.69191343e+00 2.69191343e+00 2.69191343e+00 + 3.35126480e+00 3.86272990e+00 3.86272990e+00 6.85595070e+00 + 6.85595070e+00 6.85595070e+00 7.73586695e+00 8.18694131e+00 + 8.18694131e+00 8.18694131e+00 8.18694131e+00 8.32627561e+00 + 8.32627561e+00 1.46278859e+01 1.46278859e+01 1.46278859e+01 + 1.69703362e+01 1.71558446e+01 1.71558446e+01 1.91378905e+01 + 1.91378905e+01 1.91378905e+01 1.91378905e+01 2.96260282e+01 + 2.96260282e+01 2.96260282e+01 3.49301112e+01 3.49301112e+01 + 3.63265014e+01 4.32836761e+01 4.32836761e+01 4.32836761e+01 + 4.32836761e+01 6.06089435e+01 6.06089435e+01 6.06089435e+01 + 7.14858500e+01 7.14858500e+01 7.62717579e+01 1.51113560e+02 + 1.51113560e+02 1.55046544e+02 1.70079543e+02 1.70079543e+02 + 1.70079543e+02 3.03894461e+02 3.15099535e+02 3.15099535e+02 + 4.57966619e+02 4.57966619e+02 4.57966619e+02 5.80984188e+02 + 6.41464563e+02 6.41464563e+02 8.83883634e+02 8.83883634e+02 + 8.83883634e+02 8.83883634e+02 1.09792505e+03 1.22087554e+03 + 1.22087554e+03 1.22087554e+03 1.30042509e+03 1.30042509e+03 + 2.09730046e+03 2.72710907e+03 2.72710907e+03 4.15563387e+03] +alpha-B3u nocc = 1 HOMO = -1.33415198541503 LUMO = -0.100857073793995 + mo_energy = [-1.33415199e+00 -1.00857074e-01 3.76659992e-02 4.04037646e-01 + 4.39410560e-01 4.39410560e-01 1.30880234e+00 1.58141370e+00 + 1.58141370e+00 2.69191343e+00 2.69191343e+00 2.69191343e+00 + 3.35126480e+00 3.86272990e+00 3.86272990e+00 6.85595070e+00 + 6.85595070e+00 6.85595070e+00 7.73586695e+00 8.18694131e+00 + 8.18694131e+00 8.18694131e+00 8.18694131e+00 8.32627561e+00 + 8.32627561e+00 1.46278859e+01 1.46278859e+01 1.46278859e+01 + 1.69703362e+01 1.71558446e+01 1.71558446e+01 1.91378905e+01 + 1.91378905e+01 1.91378905e+01 1.91378905e+01 2.96260282e+01 + 2.96260282e+01 2.96260282e+01 3.49301112e+01 3.49301112e+01 + 3.63265014e+01 4.32836761e+01 4.32836761e+01 4.32836761e+01 + 4.32836761e+01 6.06089435e+01 6.06089435e+01 6.06089435e+01 + 7.14858500e+01 7.14858500e+01 7.62717579e+01 1.51113560e+02 + 1.51113560e+02 1.55046544e+02 1.70079543e+02 1.70079543e+02 + 1.70079543e+02 3.03894461e+02 3.15099535e+02 3.15099535e+02 + 4.57966619e+02 4.57966619e+02 4.57966619e+02 5.80984188e+02 + 6.41464563e+02 6.41464563e+02 8.83883634e+02 8.83883634e+02 + 8.83883634e+02 8.83883634e+02 1.09792505e+03 1.22087554e+03 + 1.22087554e+03 1.22087554e+03 1.30042509e+03 1.30042509e+03 + 2.09730046e+03 2.72710907e+03 2.72710907e+03 4.15563387e+03] +beta-Ag nocc = 2 HOMO = -1.56649613934311 LUMO = -0.138219206166623 + mo_energy = [-2.13062988e+01 -1.56649614e+00 -1.38219206e-01 5.66892003e-02 + 5.66892003e-02 1.89882725e-01 5.31752857e-01 5.31752857e-01 + 1.04033486e+00 1.04033486e+00 1.04033486e+00 1.16803696e+00 + 1.52325221e+00 1.52325221e+00 3.03419026e+00 3.03419026e+00 + 3.03419026e+00 3.46445179e+00 3.46445179e+00 3.75597961e+00 + 4.63076360e+00 4.63076360e+00 4.63076360e+00 4.63076360e+00 + 6.71001453e+00 6.71001453e+00 6.71001453e+00 7.27854996e+00 + 7.27854996e+00 1.01224987e+01 1.09647774e+01 1.09647774e+01 + 1.09647774e+01 1.09647774e+01 1.34162948e+01 1.34162948e+01 + 1.34162948e+01 1.39822101e+01 1.39822101e+01 1.39822101e+01 + 1.39822101e+01 1.39822101e+01 1.48507218e+01 1.48507218e+01 + 2.36175653e+01 2.36175653e+01 2.36175653e+01 2.36175653e+01 + 2.50839691e+01 2.59919906e+01 2.59919906e+01 2.59919906e+01 + 3.00192611e+01 3.00192611e+01 3.24176499e+01 3.24176499e+01 + 3.24176499e+01 3.24176499e+01 3.24176499e+01 5.09737610e+01 + 5.09737610e+01 5.09737610e+01 5.11653706e+01 5.11653706e+01 + 5.11653706e+01 5.11653706e+01 5.89791791e+01 6.05615401e+01 + 6.05615401e+01 1.20611007e+02 1.20611007e+02 1.20611007e+02 + 1.22415522e+02 1.22415522e+02 1.34231590e+02 2.43330444e+02 + 2.43330444e+02 2.89212951e+02 2.89212951e+02 2.89212951e+02 + 3.00783531e+02 4.25543785e+02 4.25543785e+02 4.25543785e+02 + 4.25543785e+02 4.72405221e+02 4.72405221e+02 6.72624702e+02 + 6.79862717e+02 6.79862717e+02 6.79862717e+02 9.04861902e+02 + 9.04861902e+02 1.23464358e+03 1.23464358e+03 1.23464358e+03 + 1.23464358e+03 1.51768762e+03 1.63286235e+03 1.63286235e+03 + 1.63286235e+03 1.74337294e+03 1.74337294e+03 3.48993039e+03 + 3.48993039e+03 3.49441065e+03 8.34702106e+03 2.14213436e+04 + 7.85986728e+04] +beta-B1g nocc = 0 + mo_energy = [5.66892003e-02 5.31752857e-01 1.04033486e+00 1.04033486e+00 + 1.52325221e+00 3.03419026e+00 3.03419026e+00 3.46445179e+00 + 4.63076360e+00 4.63076360e+00 4.63076360e+00 6.71001453e+00 + 6.71001453e+00 7.27854996e+00 1.09647774e+01 1.09647774e+01 + 1.09647774e+01 1.34162948e+01 1.34162948e+01 1.39822101e+01 + 1.39822101e+01 1.39822101e+01 1.39822101e+01 1.48507218e+01 + 2.36175653e+01 2.36175653e+01 2.36175653e+01 2.59919906e+01 + 2.59919906e+01 3.00192611e+01 3.24176499e+01 3.24176499e+01 + 3.24176499e+01 3.24176499e+01 5.09737610e+01 5.09737610e+01 + 5.11653706e+01 5.11653706e+01 5.11653706e+01 6.05615401e+01 + 1.20611007e+02 1.20611007e+02 1.22415522e+02 2.43330444e+02 + 2.89212951e+02 2.89212951e+02 4.25543785e+02 4.25543785e+02 + 4.25543785e+02 4.72405221e+02 6.79862717e+02 6.79862717e+02 + 9.04861902e+02 1.23464358e+03 1.23464358e+03 1.23464358e+03 + 1.63286235e+03 1.63286235e+03 1.74337294e+03 3.48993039e+03] +beta-B2g nocc = 0 + mo_energy = [5.66892003e-02 5.31752857e-01 1.04033486e+00 1.04033486e+00 + 1.52325221e+00 3.03419026e+00 3.03419026e+00 3.46445179e+00 + 4.63076360e+00 4.63076360e+00 4.63076360e+00 6.71001453e+00 + 6.71001453e+00 7.27854996e+00 1.09647774e+01 1.09647774e+01 + 1.09647774e+01 1.34162948e+01 1.34162948e+01 1.39822101e+01 + 1.39822101e+01 1.39822101e+01 1.39822101e+01 1.48507218e+01 + 2.36175653e+01 2.36175653e+01 2.36175653e+01 2.59919906e+01 + 2.59919906e+01 3.00192611e+01 3.24176499e+01 3.24176499e+01 + 3.24176499e+01 3.24176499e+01 5.09737610e+01 5.09737610e+01 + 5.11653706e+01 5.11653706e+01 5.11653706e+01 6.05615401e+01 + 1.20611007e+02 1.20611007e+02 1.22415522e+02 2.43330444e+02 + 2.89212951e+02 2.89212951e+02 4.25543785e+02 4.25543785e+02 + 4.25543785e+02 4.72405221e+02 6.79862717e+02 6.79862717e+02 + 9.04861902e+02 1.23464358e+03 1.23464358e+03 1.23464358e+03 + 1.63286235e+03 1.63286235e+03 1.74337294e+03 3.48993039e+03] +beta-B3g nocc = 0 + mo_energy = [5.66892003e-02 5.31752857e-01 1.04033486e+00 1.04033486e+00 + 1.52325221e+00 3.03419026e+00 3.03419026e+00 3.46445179e+00 + 4.63076360e+00 4.63076360e+00 4.63076360e+00 6.71001453e+00 + 6.71001453e+00 7.27854996e+00 1.09647774e+01 1.09647774e+01 + 1.09647774e+01 1.34162948e+01 1.34162948e+01 1.39822101e+01 + 1.39822101e+01 1.39822101e+01 1.39822101e+01 1.48507218e+01 + 2.36175653e+01 2.36175653e+01 2.36175653e+01 2.59919906e+01 + 2.59919906e+01 3.00192611e+01 3.24176499e+01 3.24176499e+01 + 3.24176499e+01 3.24176499e+01 5.09737610e+01 5.09737610e+01 + 5.11653706e+01 5.11653706e+01 5.11653706e+01 6.05615401e+01 + 1.20611007e+02 1.20611007e+02 1.22415522e+02 2.43330444e+02 + 2.89212951e+02 2.89212951e+02 4.25543785e+02 4.25543785e+02 + 4.25543785e+02 4.72405221e+02 6.79862717e+02 6.79862717e+02 + 9.04861902e+02 1.23464358e+03 1.23464358e+03 1.23464358e+03 + 1.63286235e+03 1.63286235e+03 1.74337294e+03 3.48993039e+03] +beta-Au nocc = 0 + mo_energy = [4.42778306e-01 1.60454718e+00 2.69721796e+00 2.69721796e+00 + 3.92063759e+00 6.87653780e+00 6.87653780e+00 8.19464563e+00 + 8.19464563e+00 8.19464563e+00 8.41040212e+00 1.46668930e+01 + 1.46668930e+01 1.72422484e+01 1.91588447e+01 1.91588447e+01 + 1.91588447e+01 2.96750525e+01 2.96750525e+01 3.49998641e+01 + 4.33171713e+01 4.33171713e+01 4.33171713e+01 6.06543803e+01 + 6.06543803e+01 7.15321952e+01 1.51138906e+02 1.70105377e+02 + 1.70105377e+02 3.15111510e+02 4.57975910e+02 4.57975910e+02 + 6.41469705e+02 8.83888342e+02 8.83888342e+02 8.83888342e+02 + 1.22087807e+03 1.22087807e+03 1.30042705e+03 2.72710965e+03] +beta-B1u nocc = 0 + mo_energy = [-3.99101338e-01 -8.67105291e-02 6.66193000e-02 4.42778306e-01 + 4.42778306e-01 4.67103608e-01 1.40538126e+00 1.60454718e+00 + 1.60454718e+00 2.69721796e+00 2.69721796e+00 2.69721796e+00 + 3.46186375e+00 3.92063759e+00 3.92063759e+00 6.87653780e+00 + 6.87653780e+00 6.87653780e+00 7.83947646e+00 8.19464563e+00 + 8.19464563e+00 8.19464563e+00 8.19464563e+00 8.41040212e+00 + 8.41040212e+00 1.46668930e+01 1.46668930e+01 1.46668930e+01 + 1.70543639e+01 1.72422484e+01 1.72422484e+01 1.91588447e+01 + 1.91588447e+01 1.91588447e+01 1.91588447e+01 2.96750525e+01 + 2.96750525e+01 2.96750525e+01 3.49998641e+01 3.49998641e+01 + 3.63856476e+01 4.33171713e+01 4.33171713e+01 4.33171713e+01 + 4.33171713e+01 6.06543803e+01 6.06543803e+01 6.06543803e+01 + 7.15321952e+01 7.15321952e+01 7.63079192e+01 1.51138906e+02 + 1.51138906e+02 1.55066426e+02 1.70105377e+02 1.70105377e+02 + 1.70105377e+02 3.03904627e+02 3.15111510e+02 3.15111510e+02 + 4.57975910e+02 4.57975910e+02 4.57975910e+02 5.80989048e+02 + 6.41469705e+02 6.41469705e+02 8.83888342e+02 8.83888342e+02 + 8.83888342e+02 8.83888342e+02 1.09792719e+03 1.22087807e+03 + 1.22087807e+03 1.22087807e+03 1.30042705e+03 1.30042705e+03 + 2.09730129e+03 2.72710965e+03 2.72710965e+03 4.15563411e+03] +beta-B2u nocc = 0 + mo_energy = [-3.99101338e-01 -8.67105291e-02 6.66193000e-02 4.42778306e-01 + 4.42778306e-01 4.67103608e-01 1.40538126e+00 1.60454718e+00 + 1.60454718e+00 2.69721796e+00 2.69721796e+00 2.69721796e+00 + 3.46186375e+00 3.92063759e+00 3.92063759e+00 6.87653780e+00 + 6.87653780e+00 6.87653780e+00 7.83947646e+00 8.19464563e+00 + 8.19464563e+00 8.19464563e+00 8.19464563e+00 8.41040212e+00 + 8.41040212e+00 1.46668930e+01 1.46668930e+01 1.46668930e+01 + 1.70543639e+01 1.72422484e+01 1.72422484e+01 1.91588447e+01 + 1.91588447e+01 1.91588447e+01 1.91588447e+01 2.96750525e+01 + 2.96750525e+01 2.96750525e+01 3.49998641e+01 3.49998641e+01 + 3.63856476e+01 4.33171713e+01 4.33171713e+01 4.33171713e+01 + 4.33171713e+01 6.06543803e+01 6.06543803e+01 6.06543803e+01 + 7.15321952e+01 7.15321952e+01 7.63079192e+01 1.51138906e+02 + 1.51138906e+02 1.55066426e+02 1.70105377e+02 1.70105377e+02 + 1.70105377e+02 3.03904627e+02 3.15111510e+02 3.15111510e+02 + 4.57975910e+02 4.57975910e+02 4.57975910e+02 5.80989048e+02 + 6.41469705e+02 6.41469705e+02 8.83888342e+02 8.83888342e+02 + 8.83888342e+02 8.83888342e+02 1.09792719e+03 1.22087807e+03 + 1.22087807e+03 1.22087807e+03 1.30042705e+03 1.30042705e+03 + 2.09730129e+03 2.72710965e+03 2.72710965e+03 4.15563411e+03] +beta-B3u nocc = 0 + mo_energy = [-3.99101338e-01 -8.67105291e-02 6.66193000e-02 4.42778306e-01 + 4.42778306e-01 4.67103608e-01 1.40538126e+00 1.60454718e+00 + 1.60454718e+00 2.69721796e+00 2.69721796e+00 2.69721796e+00 + 3.46186375e+00 3.92063759e+00 3.92063759e+00 6.87653780e+00 + 6.87653780e+00 6.87653780e+00 7.83947646e+00 8.19464563e+00 + 8.19464563e+00 8.19464563e+00 8.19464563e+00 8.41040212e+00 + 8.41040212e+00 1.46668930e+01 1.46668930e+01 1.46668930e+01 + 1.70543639e+01 1.72422484e+01 1.72422484e+01 1.91588447e+01 + 1.91588447e+01 1.91588447e+01 1.91588447e+01 2.96750525e+01 + 2.96750525e+01 2.96750525e+01 3.49998641e+01 3.49998641e+01 + 3.63856476e+01 4.33171713e+01 4.33171713e+01 4.33171713e+01 + 4.33171713e+01 6.06543803e+01 6.06543803e+01 6.06543803e+01 + 7.15321952e+01 7.15321952e+01 7.63079192e+01 1.51138906e+02 + 1.51138906e+02 1.55066426e+02 1.70105377e+02 1.70105377e+02 + 1.70105377e+02 3.03904627e+02 3.15111510e+02 3.15111510e+02 + 4.57975910e+02 4.57975910e+02 4.57975910e+02 5.80989048e+02 + 6.41469705e+02 6.41469705e+02 8.83888342e+02 8.83888342e+02 + 8.83888342e+02 8.83888342e+02 1.09792719e+03 1.22087807e+03 + 1.22087807e+03 1.22087807e+03 1.30042705e+03 1.30042705e+03 + 2.09730129e+03 2.72710965e+03 2.72710965e+03 4.15563411e+03] +multiplicity = 3.7526561 2S+1 = 4.0013278 +E1 = -98.44653187272536 Ecoul = 24.07024801190662 +cycle= 3 E= -74.3762838608187 delta_E= -0.00603 |g|= 0.0347 |ddm|= 0.0433 + CPU time for cycle= 3 114.96 sec, wall time 28.87 sec +diis-norm(errvec)=0.0490193 +diis-c [-9.64713343e-04 -3.45721744e-02 -2.17074247e-01 1.25164642e+00] +alpha HOMO (B2u) = -1.32862498587524 LUMO (Ag) = -0.149061427768313 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.06913656866561 LUMO = -0.149061427768313 + mo_energy = [-2.14079828e+01 -2.06913657e+00 -1.49061428e-01 5.18926703e-02 + 5.18926703e-02 1.64715929e-01 4.97126167e-01 4.97126167e-01 + 1.03934670e+00 1.03934670e+00 1.03934670e+00 1.11076954e+00 + 1.43664631e+00 1.43664631e+00 3.02471914e+00 3.02471914e+00 + 3.02471914e+00 3.34846494e+00 3.34846494e+00 3.67586865e+00 + 4.62982745e+00 4.62982745e+00 4.62982745e+00 4.62982745e+00 + 6.68459472e+00 6.68459472e+00 6.68459472e+00 7.16915288e+00 + 7.16915288e+00 1.00496277e+01 1.09585097e+01 1.09585097e+01 + 1.09585097e+01 1.09585097e+01 1.33786526e+01 1.33786526e+01 + 1.33786526e+01 1.39832814e+01 1.39832814e+01 1.39832814e+01 + 1.39832814e+01 1.39832814e+01 1.47681403e+01 1.47681403e+01 + 2.36038136e+01 2.36038136e+01 2.36038136e+01 2.36038136e+01 + 2.50387210e+01 2.59543632e+01 2.59543632e+01 2.59543632e+01 + 2.99687888e+01 2.99687888e+01 3.24164279e+01 3.24164279e+01 + 3.24164279e+01 3.24164279e+01 3.24164279e+01 5.09477685e+01 + 5.09477685e+01 5.09477685e+01 5.11506664e+01 5.11506664e+01 + 5.11506664e+01 5.11506664e+01 5.89626931e+01 6.05398971e+01 + 6.05398971e+01 1.20606762e+02 1.20606762e+02 1.20606762e+02 + 1.22414665e+02 1.22414665e+02 1.34234269e+02 2.43340935e+02 + 2.43340935e+02 2.89224982e+02 2.89224982e+02 2.89224982e+02 + 3.00794526e+02 4.25559775e+02 4.25559775e+02 4.25559775e+02 + 4.25559775e+02 4.72419759e+02 4.72419759e+02 6.72636613e+02 + 6.79878492e+02 6.79878492e+02 6.79878492e+02 9.04876082e+02 + 9.04876082e+02 1.23466046e+03 1.23466046e+03 1.23466046e+03 + 1.23466046e+03 1.51769713e+03 1.63287487e+03 1.63287487e+03 + 1.63287487e+03 1.74338447e+03 1.74338447e+03 3.48993814e+03 + 3.48993814e+03 3.49441718e+03 8.34702524e+03 2.14213462e+04 + 7.85986746e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18926703e-02 4.97126167e-01 1.03934670e+00 1.03934670e+00 + 1.43664631e+00 3.02471914e+00 3.02471914e+00 3.34846494e+00 + 4.62982745e+00 4.62982745e+00 4.62982745e+00 6.68459472e+00 + 6.68459472e+00 7.16915288e+00 1.09585097e+01 1.09585097e+01 + 1.09585097e+01 1.33786526e+01 1.33786526e+01 1.39832814e+01 + 1.39832814e+01 1.39832814e+01 1.39832814e+01 1.47681403e+01 + 2.36038136e+01 2.36038136e+01 2.36038136e+01 2.59543632e+01 + 2.59543632e+01 2.99687888e+01 3.24164279e+01 3.24164279e+01 + 3.24164279e+01 3.24164279e+01 5.09477685e+01 5.09477685e+01 + 5.11506664e+01 5.11506664e+01 5.11506664e+01 6.05398971e+01 + 1.20606762e+02 1.20606762e+02 1.22414665e+02 2.43340935e+02 + 2.89224982e+02 2.89224982e+02 4.25559775e+02 4.25559775e+02 + 4.25559775e+02 4.72419759e+02 6.79878492e+02 6.79878492e+02 + 9.04876082e+02 1.23466046e+03 1.23466046e+03 1.23466046e+03 + 1.63287487e+03 1.63287487e+03 1.74338447e+03 3.48993814e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18926703e-02 4.97126167e-01 1.03934670e+00 1.03934670e+00 + 1.43664631e+00 3.02471914e+00 3.02471914e+00 3.34846494e+00 + 4.62982745e+00 4.62982745e+00 4.62982745e+00 6.68459472e+00 + 6.68459472e+00 7.16915288e+00 1.09585097e+01 1.09585097e+01 + 1.09585097e+01 1.33786526e+01 1.33786526e+01 1.39832814e+01 + 1.39832814e+01 1.39832814e+01 1.39832814e+01 1.47681403e+01 + 2.36038136e+01 2.36038136e+01 2.36038136e+01 2.59543632e+01 + 2.59543632e+01 2.99687888e+01 3.24164279e+01 3.24164279e+01 + 3.24164279e+01 3.24164279e+01 5.09477685e+01 5.09477685e+01 + 5.11506664e+01 5.11506664e+01 5.11506664e+01 6.05398971e+01 + 1.20606762e+02 1.20606762e+02 1.22414665e+02 2.43340935e+02 + 2.89224982e+02 2.89224982e+02 4.25559775e+02 4.25559775e+02 + 4.25559775e+02 4.72419759e+02 6.79878492e+02 6.79878492e+02 + 9.04876082e+02 1.23466046e+03 1.23466046e+03 1.23466046e+03 + 1.63287487e+03 1.63287487e+03 1.74338447e+03 3.48993814e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18926703e-02 4.97126167e-01 1.03934670e+00 1.03934670e+00 + 1.43664631e+00 3.02471914e+00 3.02471914e+00 3.34846494e+00 + 4.62982745e+00 4.62982745e+00 4.62982745e+00 6.68459472e+00 + 6.68459472e+00 7.16915288e+00 1.09585097e+01 1.09585097e+01 + 1.09585097e+01 1.33786526e+01 1.33786526e+01 1.39832814e+01 + 1.39832814e+01 1.39832814e+01 1.39832814e+01 1.47681403e+01 + 2.36038136e+01 2.36038136e+01 2.36038136e+01 2.59543632e+01 + 2.59543632e+01 2.99687888e+01 3.24164279e+01 3.24164279e+01 + 3.24164279e+01 3.24164279e+01 5.09477685e+01 5.09477685e+01 + 5.11506664e+01 5.11506664e+01 5.11506664e+01 6.05398971e+01 + 1.20606762e+02 1.20606762e+02 1.22414665e+02 2.43340935e+02 + 2.89224982e+02 2.89224982e+02 4.25559775e+02 4.25559775e+02 + 4.25559775e+02 4.72419759e+02 6.79878492e+02 6.79878492e+02 + 9.04876082e+02 1.23466046e+03 1.23466046e+03 1.23466046e+03 + 1.63287487e+03 1.63287487e+03 1.74338447e+03 3.48993814e+03] +alpha-Au nocc = 0 + mo_energy = [4.41024177e-01 1.58760831e+00 2.69554976e+00 2.69554976e+00 + 3.87353023e+00 6.86645760e+00 6.86645760e+00 8.19438127e+00 + 8.19438127e+00 8.19438127e+00 8.34235527e+00 1.46458453e+01 + 1.46458453e+01 1.71776486e+01 1.91548610e+01 1.91548610e+01 + 1.91548610e+01 2.96500571e+01 2.96500571e+01 3.49562822e+01 + 4.33089512e+01 4.33089512e+01 4.33089512e+01 6.06369141e+01 + 6.06369141e+01 7.15141059e+01 1.51141304e+02 1.70108861e+02 + 1.70108861e+02 3.15124428e+02 4.57991948e+02 4.57991948e+02 + 6.41485096e+02 8.83907557e+02 8.83907557e+02 8.83907557e+02 + 1.22089335e+03 1.22089335e+03 1.30044051e+03 2.72711905e+03] +alpha-B1u nocc = 1 HOMO = -1.32862498587591 LUMO = -0.099960312373433 + mo_energy = [-1.32862499e+00 -9.99603124e-02 3.91497429e-02 4.07223602e-01 + 4.41024177e-01 4.41024177e-01 1.31499256e+00 1.58760831e+00 + 1.58760831e+00 2.69554976e+00 2.69554976e+00 2.69554976e+00 + 3.36219769e+00 3.87353023e+00 3.87353023e+00 6.86645760e+00 + 6.86645760e+00 6.86645760e+00 7.75263691e+00 8.19438127e+00 + 8.19438127e+00 8.19438127e+00 8.19438127e+00 8.34235527e+00 + 8.34235527e+00 1.46458453e+01 1.46458453e+01 1.46458453e+01 + 1.69924592e+01 1.71776486e+01 1.71776486e+01 1.91548610e+01 + 1.91548610e+01 1.91548610e+01 1.91548610e+01 2.96500571e+01 + 2.96500571e+01 2.96500571e+01 3.49562822e+01 3.49562822e+01 + 3.63518988e+01 4.33089512e+01 4.33089512e+01 4.33089512e+01 + 4.33089512e+01 6.06369141e+01 6.06369141e+01 6.06369141e+01 + 7.15141059e+01 7.15141059e+01 7.62979157e+01 1.51141304e+02 + 1.51141304e+02 1.55071498e+02 1.70108861e+02 1.70108861e+02 + 1.70108861e+02 3.03916886e+02 3.15124428e+02 3.15124428e+02 + 4.57991948e+02 4.57991948e+02 4.57991948e+02 5.81003176e+02 + 6.41485096e+02 6.41485096e+02 8.83907557e+02 8.83907557e+02 + 8.83907557e+02 8.83907557e+02 1.09794009e+03 1.22089335e+03 + 1.22089335e+03 1.22089335e+03 1.30044051e+03 1.30044051e+03 + 2.09731142e+03 2.72711905e+03 2.72711905e+03 4.15564076e+03] +alpha-B2u nocc = 1 HOMO = -1.32862498587524 LUMO = -0.0999603123734997 + mo_energy = [-1.32862499e+00 -9.99603124e-02 3.91497429e-02 4.07223602e-01 + 4.41024177e-01 4.41024177e-01 1.31499256e+00 1.58760831e+00 + 1.58760831e+00 2.69554976e+00 2.69554976e+00 2.69554976e+00 + 3.36219769e+00 3.87353023e+00 3.87353023e+00 6.86645760e+00 + 6.86645760e+00 6.86645760e+00 7.75263691e+00 8.19438127e+00 + 8.19438127e+00 8.19438127e+00 8.19438127e+00 8.34235527e+00 + 8.34235527e+00 1.46458453e+01 1.46458453e+01 1.46458453e+01 + 1.69924592e+01 1.71776486e+01 1.71776486e+01 1.91548610e+01 + 1.91548610e+01 1.91548610e+01 1.91548610e+01 2.96500571e+01 + 2.96500571e+01 2.96500571e+01 3.49562822e+01 3.49562822e+01 + 3.63518988e+01 4.33089512e+01 4.33089512e+01 4.33089512e+01 + 4.33089512e+01 6.06369141e+01 6.06369141e+01 6.06369141e+01 + 7.15141059e+01 7.15141059e+01 7.62979157e+01 1.51141304e+02 + 1.51141304e+02 1.55071498e+02 1.70108861e+02 1.70108861e+02 + 1.70108861e+02 3.03916886e+02 3.15124428e+02 3.15124428e+02 + 4.57991948e+02 4.57991948e+02 4.57991948e+02 5.81003176e+02 + 6.41485096e+02 6.41485096e+02 8.83907557e+02 8.83907557e+02 + 8.83907557e+02 8.83907557e+02 1.09794009e+03 1.22089335e+03 + 1.22089335e+03 1.22089335e+03 1.30044051e+03 1.30044051e+03 + 2.09731142e+03 2.72711905e+03 2.72711905e+03 4.15564076e+03] +alpha-B3u nocc = 1 HOMO = -1.32862498587616 LUMO = -0.099960312373169 + mo_energy = [-1.32862499e+00 -9.99603124e-02 3.91497429e-02 4.07223602e-01 + 4.41024177e-01 4.41024177e-01 1.31499256e+00 1.58760831e+00 + 1.58760831e+00 2.69554976e+00 2.69554976e+00 2.69554976e+00 + 3.36219769e+00 3.87353023e+00 3.87353023e+00 6.86645760e+00 + 6.86645760e+00 6.86645760e+00 7.75263691e+00 8.19438127e+00 + 8.19438127e+00 8.19438127e+00 8.19438127e+00 8.34235527e+00 + 8.34235527e+00 1.46458453e+01 1.46458453e+01 1.46458453e+01 + 1.69924592e+01 1.71776486e+01 1.71776486e+01 1.91548610e+01 + 1.91548610e+01 1.91548610e+01 1.91548610e+01 2.96500571e+01 + 2.96500571e+01 2.96500571e+01 3.49562822e+01 3.49562822e+01 + 3.63518988e+01 4.33089512e+01 4.33089512e+01 4.33089512e+01 + 4.33089512e+01 6.06369141e+01 6.06369141e+01 6.06369141e+01 + 7.15141059e+01 7.15141059e+01 7.62979157e+01 1.51141304e+02 + 1.51141304e+02 1.55071498e+02 1.70108861e+02 1.70108861e+02 + 1.70108861e+02 3.03916886e+02 3.15124428e+02 3.15124428e+02 + 4.57991948e+02 4.57991948e+02 4.57991948e+02 5.81003176e+02 + 6.41485096e+02 6.41485096e+02 8.83907557e+02 8.83907557e+02 + 8.83907557e+02 8.83907557e+02 1.09794009e+03 1.22089335e+03 + 1.22089335e+03 1.22089335e+03 1.30044051e+03 1.30044051e+03 + 2.09731142e+03 2.72711905e+03 2.72711905e+03 4.15564076e+03] +beta-Ag nocc = 2 HOMO = -1.53315251673823 LUMO = -0.136438478393053 + mo_energy = [-2.12785580e+01 -1.53315252e+00 -1.36438478e-01 5.70630719e-02 + 5.70630719e-02 1.94337251e-01 5.34283170e-01 5.34283170e-01 + 1.04111804e+00 1.04111804e+00 1.04111804e+00 1.17901331e+00 + 1.53101847e+00 1.53101847e+00 3.03904090e+00 3.03904090e+00 + 3.03904090e+00 3.47924368e+00 3.47924368e+00 3.77485928e+00 + 4.63455096e+00 4.63455096e+00 4.63455096e+00 4.63455096e+00 + 6.72233686e+00 6.72233686e+00 6.72233686e+00 7.29942479e+00 + 7.29942479e+00 1.01477609e+01 1.09770987e+01 1.09770987e+01 + 1.09770987e+01 1.09770987e+01 1.34367760e+01 1.34367760e+01 + 1.34367760e+01 1.39926101e+01 1.39926101e+01 1.39926101e+01 + 1.39926101e+01 1.39926101e+01 1.48760275e+01 1.48760275e+01 + 2.36400716e+01 2.36400716e+01 2.36400716e+01 2.36400716e+01 + 2.51123027e+01 2.60185547e+01 2.60185547e+01 2.60185547e+01 + 3.00473207e+01 3.00473207e+01 3.24395608e+01 3.24395608e+01 + 3.24395608e+01 3.24395608e+01 3.24395608e+01 5.10034627e+01 + 5.10034627e+01 5.10034627e+01 5.11944189e+01 5.11944189e+01 + 5.11944189e+01 5.11944189e+01 5.90072706e+01 6.05904149e+01 + 6.05904149e+01 1.20640981e+02 1.20640981e+02 1.20640981e+02 + 1.22443346e+02 1.22443346e+02 1.34257058e+02 2.43355740e+02 + 2.43355740e+02 2.89239770e+02 2.89239770e+02 2.89239770e+02 + 3.00804680e+02 4.25571123e+02 4.25571123e+02 4.25571123e+02 + 4.25571123e+02 4.72426934e+02 4.72426934e+02 6.72640675e+02 + 6.79883889e+02 6.79883889e+02 6.79883889e+02 9.04879360e+02 + 9.04879360e+02 1.23466338e+03 1.23466338e+03 1.23466338e+03 + 1.23466338e+03 1.51769864e+03 1.63287650e+03 1.63287650e+03 + 1.63287650e+03 1.74338586e+03 1.74338586e+03 3.48993865e+03 + 3.48993865e+03 3.49441771e+03 8.34702542e+03 2.14213463e+04 + 7.85986747e+04] +beta-B1g nocc = 0 + mo_energy = [5.70630719e-02 5.34283170e-01 1.04111804e+00 1.04111804e+00 + 1.53101847e+00 3.03904090e+00 3.03904090e+00 3.47924368e+00 + 4.63455096e+00 4.63455096e+00 4.63455096e+00 6.72233686e+00 + 6.72233686e+00 7.29942479e+00 1.09770987e+01 1.09770987e+01 + 1.09770987e+01 1.34367760e+01 1.34367760e+01 1.39926101e+01 + 1.39926101e+01 1.39926101e+01 1.39926101e+01 1.48760275e+01 + 2.36400716e+01 2.36400716e+01 2.36400716e+01 2.60185547e+01 + 2.60185547e+01 3.00473207e+01 3.24395608e+01 3.24395608e+01 + 3.24395608e+01 3.24395608e+01 5.10034627e+01 5.10034627e+01 + 5.11944189e+01 5.11944189e+01 5.11944189e+01 6.05904149e+01 + 1.20640981e+02 1.20640981e+02 1.22443346e+02 2.43355740e+02 + 2.89239770e+02 2.89239770e+02 4.25571123e+02 4.25571123e+02 + 4.25571123e+02 4.72426934e+02 6.79883889e+02 6.79883889e+02 + 9.04879360e+02 1.23466338e+03 1.23466338e+03 1.23466338e+03 + 1.63287650e+03 1.63287650e+03 1.74338586e+03 3.48993865e+03] +beta-B2g nocc = 0 + mo_energy = [5.70630719e-02 5.34283170e-01 1.04111804e+00 1.04111804e+00 + 1.53101847e+00 3.03904090e+00 3.03904090e+00 3.47924368e+00 + 4.63455096e+00 4.63455096e+00 4.63455096e+00 6.72233686e+00 + 6.72233686e+00 7.29942479e+00 1.09770987e+01 1.09770987e+01 + 1.09770987e+01 1.34367760e+01 1.34367760e+01 1.39926101e+01 + 1.39926101e+01 1.39926101e+01 1.39926101e+01 1.48760275e+01 + 2.36400716e+01 2.36400716e+01 2.36400716e+01 2.60185547e+01 + 2.60185547e+01 3.00473207e+01 3.24395608e+01 3.24395608e+01 + 3.24395608e+01 3.24395608e+01 5.10034627e+01 5.10034627e+01 + 5.11944189e+01 5.11944189e+01 5.11944189e+01 6.05904149e+01 + 1.20640981e+02 1.20640981e+02 1.22443346e+02 2.43355740e+02 + 2.89239770e+02 2.89239770e+02 4.25571123e+02 4.25571123e+02 + 4.25571123e+02 4.72426934e+02 6.79883889e+02 6.79883889e+02 + 9.04879360e+02 1.23466338e+03 1.23466338e+03 1.23466338e+03 + 1.63287650e+03 1.63287650e+03 1.74338586e+03 3.48993865e+03] +beta-B3g nocc = 0 + mo_energy = [5.70630719e-02 5.34283170e-01 1.04111804e+00 1.04111804e+00 + 1.53101847e+00 3.03904090e+00 3.03904090e+00 3.47924368e+00 + 4.63455096e+00 4.63455096e+00 4.63455096e+00 6.72233686e+00 + 6.72233686e+00 7.29942479e+00 1.09770987e+01 1.09770987e+01 + 1.09770987e+01 1.34367760e+01 1.34367760e+01 1.39926101e+01 + 1.39926101e+01 1.39926101e+01 1.39926101e+01 1.48760275e+01 + 2.36400716e+01 2.36400716e+01 2.36400716e+01 2.60185547e+01 + 2.60185547e+01 3.00473207e+01 3.24395608e+01 3.24395608e+01 + 3.24395608e+01 3.24395608e+01 5.10034627e+01 5.10034627e+01 + 5.11944189e+01 5.11944189e+01 5.11944189e+01 6.05904149e+01 + 1.20640981e+02 1.20640981e+02 1.22443346e+02 2.43355740e+02 + 2.89239770e+02 2.89239770e+02 4.25571123e+02 4.25571123e+02 + 4.25571123e+02 4.72426934e+02 6.79883889e+02 6.79883889e+02 + 9.04879360e+02 1.23466338e+03 1.23466338e+03 1.23466338e+03 + 1.63287650e+03 1.63287650e+03 1.74338586e+03 3.48993865e+03] +beta-Au nocc = 0 + mo_energy = [4.43306020e-01 1.60838858e+00 2.69969040e+00 2.69969040e+00 + 3.93169227e+00 6.88625576e+00 6.88625576e+00 8.20124667e+00 + 8.20124667e+00 8.20124667e+00 8.42998114e+00 1.46860052e+01 + 1.46860052e+01 1.72681012e+01 1.91760484e+01 1.91760484e+01 + 1.91760484e+01 2.97014790e+01 2.97014790e+01 3.50289032e+01 + 4.33440636e+01 4.33440636e+01 4.33440636e+01 6.06843922e+01 + 6.06843922e+01 7.15619872e+01 1.51167352e+02 1.70135414e+02 + 1.70135414e+02 3.15136774e+02 4.58001453e+02 4.58001453e+02 + 6.41490494e+02 8.83912364e+02 8.83912364e+02 8.83912364e+02 + 1.22089602e+03 1.22089602e+03 1.30044268e+03 2.72711980e+03] +beta-B1u nocc = 0 + mo_energy = [-3.81171548e-01 -8.54854209e-02 6.92731775e-02 4.43306020e-01 + 4.43306020e-01 4.72657397e-01 1.41460971e+00 1.60838858e+00 + 1.60838858e+00 2.69969040e+00 2.69969040e+00 2.69969040e+00 + 3.47596163e+00 3.93169227e+00 3.93169227e+00 6.88625576e+00 + 6.88625576e+00 6.88625576e+00 7.85976325e+00 8.20124667e+00 + 8.20124667e+00 8.20124667e+00 8.20124667e+00 8.42998114e+00 + 8.42998114e+00 1.46860052e+01 1.46860052e+01 1.46860052e+01 + 1.70799184e+01 1.72681012e+01 1.72681012e+01 1.91760484e+01 + 1.91760484e+01 1.91760484e+01 1.91760484e+01 2.97014790e+01 + 2.97014790e+01 2.97014790e+01 3.50289032e+01 3.50289032e+01 + 3.64136526e+01 4.33440636e+01 4.33440636e+01 4.33440636e+01 + 4.33440636e+01 6.06843922e+01 6.06843922e+01 6.06843922e+01 + 7.15619872e+01 7.15619872e+01 7.63357262e+01 1.51167352e+02 + 1.51167352e+02 1.55092368e+02 1.70135414e+02 1.70135414e+02 + 1.70135414e+02 3.03927672e+02 3.15136774e+02 3.15136774e+02 + 4.58001453e+02 4.58001453e+02 4.58001453e+02 5.81008455e+02 + 6.41490494e+02 6.41490494e+02 8.83912364e+02 8.83912364e+02 + 8.83912364e+02 8.83912364e+02 1.09794254e+03 1.22089602e+03 + 1.22089602e+03 1.22089602e+03 1.30044268e+03 1.30044268e+03 + 2.09731247e+03 2.72711980e+03 2.72711980e+03 4.15564116e+03] +beta-B2u nocc = 0 + mo_energy = [-3.81171548e-01 -8.54854209e-02 6.92731775e-02 4.43306020e-01 + 4.43306020e-01 4.72657397e-01 1.41460971e+00 1.60838858e+00 + 1.60838858e+00 2.69969040e+00 2.69969040e+00 2.69969040e+00 + 3.47596163e+00 3.93169227e+00 3.93169227e+00 6.88625576e+00 + 6.88625576e+00 6.88625576e+00 7.85976325e+00 8.20124667e+00 + 8.20124667e+00 8.20124667e+00 8.20124667e+00 8.42998114e+00 + 8.42998114e+00 1.46860052e+01 1.46860052e+01 1.46860052e+01 + 1.70799184e+01 1.72681012e+01 1.72681012e+01 1.91760484e+01 + 1.91760484e+01 1.91760484e+01 1.91760484e+01 2.97014790e+01 + 2.97014790e+01 2.97014790e+01 3.50289032e+01 3.50289032e+01 + 3.64136526e+01 4.33440636e+01 4.33440636e+01 4.33440636e+01 + 4.33440636e+01 6.06843922e+01 6.06843922e+01 6.06843922e+01 + 7.15619872e+01 7.15619872e+01 7.63357262e+01 1.51167352e+02 + 1.51167352e+02 1.55092368e+02 1.70135414e+02 1.70135414e+02 + 1.70135414e+02 3.03927672e+02 3.15136774e+02 3.15136774e+02 + 4.58001453e+02 4.58001453e+02 4.58001453e+02 5.81008455e+02 + 6.41490494e+02 6.41490494e+02 8.83912364e+02 8.83912364e+02 + 8.83912364e+02 8.83912364e+02 1.09794254e+03 1.22089602e+03 + 1.22089602e+03 1.22089602e+03 1.30044268e+03 1.30044268e+03 + 2.09731247e+03 2.72711980e+03 2.72711980e+03 4.15564116e+03] +beta-B3u nocc = 0 + mo_energy = [-3.81171548e-01 -8.54854209e-02 6.92731775e-02 4.43306020e-01 + 4.43306020e-01 4.72657397e-01 1.41460971e+00 1.60838858e+00 + 1.60838858e+00 2.69969040e+00 2.69969040e+00 2.69969040e+00 + 3.47596163e+00 3.93169227e+00 3.93169227e+00 6.88625576e+00 + 6.88625576e+00 6.88625576e+00 7.85976325e+00 8.20124667e+00 + 8.20124667e+00 8.20124667e+00 8.20124667e+00 8.42998114e+00 + 8.42998114e+00 1.46860052e+01 1.46860052e+01 1.46860052e+01 + 1.70799184e+01 1.72681012e+01 1.72681012e+01 1.91760484e+01 + 1.91760484e+01 1.91760484e+01 1.91760484e+01 2.97014790e+01 + 2.97014790e+01 2.97014790e+01 3.50289032e+01 3.50289032e+01 + 3.64136526e+01 4.33440636e+01 4.33440636e+01 4.33440636e+01 + 4.33440636e+01 6.06843922e+01 6.06843922e+01 6.06843922e+01 + 7.15619872e+01 7.15619872e+01 7.63357262e+01 1.51167352e+02 + 1.51167352e+02 1.55092368e+02 1.70135414e+02 1.70135414e+02 + 1.70135414e+02 3.03927672e+02 3.15136774e+02 3.15136774e+02 + 4.58001453e+02 4.58001453e+02 4.58001453e+02 5.81008455e+02 + 6.41490494e+02 6.41490494e+02 8.83912364e+02 8.83912364e+02 + 8.83912364e+02 8.83912364e+02 1.09794254e+03 1.22089602e+03 + 1.22089602e+03 1.22089602e+03 1.30044268e+03 1.30044268e+03 + 2.09731247e+03 2.72711980e+03 2.72711980e+03 4.15564116e+03] +multiplicity = 3.7548514 2S+1 = 4.002425 +E1 = -98.46412192392845 Ecoul = 24.087019067527148 +cycle= 4 E= -74.3771028564013 delta_E= -0.000819 |g|= 0.00672 |ddm|= 0.0111 + CPU time for cycle= 4 114.44 sec, wall time 28.73 sec +diis-norm(errvec)=0.00949764 +diis-c [-2.47205149e-05 2.09737852e-03 4.23861543e-02 -3.30059385e-01 + 1.28557585e+00] +alpha HOMO (B3u) = -1.33064697152132 LUMO (Ag) = -0.14925640490491 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07134086399004 LUMO = -0.14925640490491 + mo_energy = [-2.14107377e+01 -2.07134086e+00 -1.49256405e-01 5.18642740e-02 + 5.18642740e-02 1.64447304e-01 4.97109258e-01 4.97109258e-01 + 1.03927670e+00 1.03927670e+00 1.03927670e+00 1.11010679e+00 + 1.43617381e+00 1.43617381e+00 3.02444984e+00 3.02444984e+00 + 3.02444984e+00 3.34725050e+00 3.34725050e+00 3.67450279e+00 + 4.62958357e+00 4.62958357e+00 4.62958357e+00 4.62958357e+00 + 6.68374491e+00 6.68374491e+00 6.68374491e+00 7.16736846e+00 + 7.16736846e+00 1.00476181e+01 1.09576622e+01 1.09576622e+01 + 1.09576622e+01 1.09576622e+01 1.33770185e+01 1.33770185e+01 + 1.33770185e+01 1.39825783e+01 1.39825783e+01 1.39825783e+01 + 1.39825783e+01 1.39825783e+01 1.47660574e+01 1.47660574e+01 + 2.36020069e+01 2.36020069e+01 2.36020069e+01 2.36020069e+01 + 2.50364931e+01 2.59521746e+01 2.59521746e+01 2.59521746e+01 + 2.99667106e+01 2.99667106e+01 3.24146920e+01 3.24146920e+01 + 3.24146920e+01 3.24146920e+01 3.24146920e+01 5.09455984e+01 + 5.09455984e+01 5.09455984e+01 5.11483366e+01 5.11483366e+01 + 5.11483366e+01 5.11483366e+01 5.89606853e+01 6.05380593e+01 + 6.05380593e+01 1.20605184e+02 1.20605184e+02 1.20605184e+02 + 1.22413131e+02 1.22413131e+02 1.34232616e+02 2.43339623e+02 + 2.43339623e+02 2.89223818e+02 2.89223818e+02 2.89223818e+02 + 3.00793125e+02 4.25558710e+02 4.25558710e+02 4.25558710e+02 + 4.25558710e+02 4.72418566e+02 4.72418566e+02 6.72635334e+02 + 6.79877426e+02 6.79877426e+02 6.79877426e+02 9.04874933e+02 + 9.04874933e+02 1.23465945e+03 1.23465945e+03 1.23465945e+03 + 1.23465945e+03 1.51769591e+03 1.63287376e+03 1.63287376e+03 + 1.63287376e+03 1.74338332e+03 1.74338332e+03 3.48993697e+03 + 3.48993697e+03 3.49441598e+03 8.34702406e+03 2.14213451e+04 + 7.85986735e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18642740e-02 4.97109258e-01 1.03927670e+00 1.03927670e+00 + 1.43617381e+00 3.02444984e+00 3.02444984e+00 3.34725050e+00 + 4.62958357e+00 4.62958357e+00 4.62958357e+00 6.68374491e+00 + 6.68374491e+00 7.16736846e+00 1.09576622e+01 1.09576622e+01 + 1.09576622e+01 1.33770185e+01 1.33770185e+01 1.39825783e+01 + 1.39825783e+01 1.39825783e+01 1.39825783e+01 1.47660574e+01 + 2.36020069e+01 2.36020069e+01 2.36020069e+01 2.59521746e+01 + 2.59521746e+01 2.99667106e+01 3.24146920e+01 3.24146920e+01 + 3.24146920e+01 3.24146920e+01 5.09455984e+01 5.09455984e+01 + 5.11483366e+01 5.11483366e+01 5.11483366e+01 6.05380593e+01 + 1.20605184e+02 1.20605184e+02 1.22413131e+02 2.43339623e+02 + 2.89223818e+02 2.89223818e+02 4.25558710e+02 4.25558710e+02 + 4.25558710e+02 4.72418566e+02 6.79877426e+02 6.79877426e+02 + 9.04874933e+02 1.23465945e+03 1.23465945e+03 1.23465945e+03 + 1.63287376e+03 1.63287376e+03 1.74338332e+03 3.48993697e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18642740e-02 4.97109258e-01 1.03927670e+00 1.03927670e+00 + 1.43617381e+00 3.02444984e+00 3.02444984e+00 3.34725050e+00 + 4.62958357e+00 4.62958357e+00 4.62958357e+00 6.68374491e+00 + 6.68374491e+00 7.16736846e+00 1.09576622e+01 1.09576622e+01 + 1.09576622e+01 1.33770185e+01 1.33770185e+01 1.39825783e+01 + 1.39825783e+01 1.39825783e+01 1.39825783e+01 1.47660574e+01 + 2.36020069e+01 2.36020069e+01 2.36020069e+01 2.59521746e+01 + 2.59521746e+01 2.99667106e+01 3.24146920e+01 3.24146920e+01 + 3.24146920e+01 3.24146920e+01 5.09455984e+01 5.09455984e+01 + 5.11483366e+01 5.11483366e+01 5.11483366e+01 6.05380593e+01 + 1.20605184e+02 1.20605184e+02 1.22413131e+02 2.43339623e+02 + 2.89223818e+02 2.89223818e+02 4.25558710e+02 4.25558710e+02 + 4.25558710e+02 4.72418566e+02 6.79877426e+02 6.79877426e+02 + 9.04874933e+02 1.23465945e+03 1.23465945e+03 1.23465945e+03 + 1.63287376e+03 1.63287376e+03 1.74338332e+03 3.48993697e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18642740e-02 4.97109258e-01 1.03927670e+00 1.03927670e+00 + 1.43617381e+00 3.02444984e+00 3.02444984e+00 3.34725050e+00 + 4.62958357e+00 4.62958357e+00 4.62958357e+00 6.68374491e+00 + 6.68374491e+00 7.16736846e+00 1.09576622e+01 1.09576622e+01 + 1.09576622e+01 1.33770185e+01 1.33770185e+01 1.39825783e+01 + 1.39825783e+01 1.39825783e+01 1.39825783e+01 1.47660574e+01 + 2.36020069e+01 2.36020069e+01 2.36020069e+01 2.59521746e+01 + 2.59521746e+01 2.99667106e+01 3.24146920e+01 3.24146920e+01 + 3.24146920e+01 3.24146920e+01 5.09455984e+01 5.09455984e+01 + 5.11483366e+01 5.11483366e+01 5.11483366e+01 6.05380593e+01 + 1.20605184e+02 1.20605184e+02 1.22413131e+02 2.43339623e+02 + 2.89223818e+02 2.89223818e+02 4.25558710e+02 4.25558710e+02 + 4.25558710e+02 4.72418566e+02 6.79877426e+02 6.79877426e+02 + 9.04874933e+02 1.23465945e+03 1.23465945e+03 1.23465945e+03 + 1.63287376e+03 1.63287376e+03 1.74338332e+03 3.48993697e+03] +alpha-Au nocc = 0 + mo_energy = [4.40971467e-01 1.58744207e+00 2.69538847e+00 2.69538847e+00 + 3.87279809e+00 6.86582910e+00 6.86582910e+00 8.19395407e+00 + 8.19395407e+00 8.19395407e+00 8.34078269e+00 1.46443709e+01 + 1.46443709e+01 1.71755012e+01 1.91535814e+01 1.91535814e+01 + 1.91535814e+01 2.96478683e+01 2.96478683e+01 3.49540805e+01 + 4.33067317e+01 4.33067317e+01 4.33067317e+01 6.06346926e+01 + 6.06346926e+01 7.15122580e+01 1.51139882e+02 1.70107404e+02 + 1.70107404e+02 3.15123240e+02 4.57990885e+02 4.57990885e+02 + 6.41483983e+02 8.83906580e+02 8.83906580e+02 8.83906580e+02 + 1.22089230e+03 1.22089230e+03 1.30043940e+03 2.72711791e+03] +alpha-B1u nocc = 1 HOMO = -1.33064697152156 LUMO = -0.10013091278932 + mo_energy = [-1.33064697e+00 -1.00130913e-01 3.88874202e-02 4.06739166e-01 + 4.40971467e-01 4.40971467e-01 1.31419507e+00 1.58744207e+00 + 1.58744207e+00 2.69538847e+00 2.69538847e+00 2.69538847e+00 + 3.36097126e+00 3.87279809e+00 3.87279809e+00 6.86582910e+00 + 6.86582910e+00 6.86582910e+00 7.75098382e+00 8.19395407e+00 + 8.19395407e+00 8.19395407e+00 8.19395407e+00 8.34078269e+00 + 8.34078269e+00 1.46443709e+01 1.46443709e+01 1.46443709e+01 + 1.69905035e+01 1.71755012e+01 1.71755012e+01 1.91535814e+01 + 1.91535814e+01 1.91535814e+01 1.91535814e+01 2.96478683e+01 + 2.96478683e+01 2.96478683e+01 3.49540805e+01 3.49540805e+01 + 3.63499027e+01 4.33067317e+01 4.33067317e+01 4.33067317e+01 + 4.33067317e+01 6.06346926e+01 6.06346926e+01 6.06346926e+01 + 7.15122580e+01 7.15122580e+01 7.62961127e+01 1.51139882e+02 + 1.51139882e+02 1.55069951e+02 1.70107404e+02 1.70107404e+02 + 1.70107404e+02 3.03915539e+02 3.15123240e+02 3.15123240e+02 + 4.57990885e+02 4.57990885e+02 4.57990885e+02 5.81001946e+02 + 6.41483983e+02 6.41483983e+02 8.83906580e+02 8.83906580e+02 + 8.83906580e+02 8.83906580e+02 1.09793891e+03 1.22089230e+03 + 1.22089230e+03 1.22089230e+03 1.30043940e+03 1.30043940e+03 + 2.09731025e+03 2.72711791e+03 2.72711791e+03 4.15563958e+03] +alpha-B2u nocc = 1 HOMO = -1.33064697152134 LUMO = -0.100130912788994 + mo_energy = [-1.33064697e+00 -1.00130913e-01 3.88874202e-02 4.06739166e-01 + 4.40971467e-01 4.40971467e-01 1.31419507e+00 1.58744207e+00 + 1.58744207e+00 2.69538847e+00 2.69538847e+00 2.69538847e+00 + 3.36097126e+00 3.87279809e+00 3.87279809e+00 6.86582910e+00 + 6.86582910e+00 6.86582910e+00 7.75098382e+00 8.19395407e+00 + 8.19395407e+00 8.19395407e+00 8.19395407e+00 8.34078269e+00 + 8.34078269e+00 1.46443709e+01 1.46443709e+01 1.46443709e+01 + 1.69905035e+01 1.71755012e+01 1.71755012e+01 1.91535814e+01 + 1.91535814e+01 1.91535814e+01 1.91535814e+01 2.96478683e+01 + 2.96478683e+01 2.96478683e+01 3.49540805e+01 3.49540805e+01 + 3.63499027e+01 4.33067317e+01 4.33067317e+01 4.33067317e+01 + 4.33067317e+01 6.06346926e+01 6.06346926e+01 6.06346926e+01 + 7.15122580e+01 7.15122580e+01 7.62961127e+01 1.51139882e+02 + 1.51139882e+02 1.55069951e+02 1.70107404e+02 1.70107404e+02 + 1.70107404e+02 3.03915539e+02 3.15123240e+02 3.15123240e+02 + 4.57990885e+02 4.57990885e+02 4.57990885e+02 5.81001946e+02 + 6.41483983e+02 6.41483983e+02 8.83906580e+02 8.83906580e+02 + 8.83906580e+02 8.83906580e+02 1.09793891e+03 1.22089230e+03 + 1.22089230e+03 1.22089230e+03 1.30043940e+03 1.30043940e+03 + 2.09731025e+03 2.72711791e+03 2.72711791e+03 4.15563958e+03] +alpha-B3u nocc = 1 HOMO = -1.33064697152132 LUMO = -0.100130912788555 + mo_energy = [-1.33064697e+00 -1.00130913e-01 3.88874202e-02 4.06739166e-01 + 4.40971467e-01 4.40971467e-01 1.31419507e+00 1.58744207e+00 + 1.58744207e+00 2.69538847e+00 2.69538847e+00 2.69538847e+00 + 3.36097126e+00 3.87279809e+00 3.87279809e+00 6.86582910e+00 + 6.86582910e+00 6.86582910e+00 7.75098382e+00 8.19395407e+00 + 8.19395407e+00 8.19395407e+00 8.19395407e+00 8.34078269e+00 + 8.34078269e+00 1.46443709e+01 1.46443709e+01 1.46443709e+01 + 1.69905035e+01 1.71755012e+01 1.71755012e+01 1.91535814e+01 + 1.91535814e+01 1.91535814e+01 1.91535814e+01 2.96478683e+01 + 2.96478683e+01 2.96478683e+01 3.49540805e+01 3.49540805e+01 + 3.63499027e+01 4.33067317e+01 4.33067317e+01 4.33067317e+01 + 4.33067317e+01 6.06346926e+01 6.06346926e+01 6.06346926e+01 + 7.15122580e+01 7.15122580e+01 7.62961127e+01 1.51139882e+02 + 1.51139882e+02 1.55069951e+02 1.70107404e+02 1.70107404e+02 + 1.70107404e+02 3.03915539e+02 3.15123240e+02 3.15123240e+02 + 4.57990885e+02 4.57990885e+02 4.57990885e+02 5.81001946e+02 + 6.41483983e+02 6.41483983e+02 8.83906580e+02 8.83906580e+02 + 8.83906580e+02 8.83906580e+02 1.09793891e+03 1.22089230e+03 + 1.22089230e+03 1.22089230e+03 1.30043940e+03 1.30043940e+03 + 2.09731025e+03 2.72711791e+03 2.72711791e+03 4.15563958e+03] +beta-Ag nocc = 2 HOMO = -1.5308599788321 LUMO = -0.136327569646216 + mo_energy = [-2.12783598e+01 -1.53085998e+00 -1.36327570e-01 5.69586595e-02 + 5.69586595e-02 1.94564868e-01 5.33763046e-01 5.33763046e-01 + 1.04099925e+00 1.04099925e+00 1.04099925e+00 1.17928040e+00 + 1.53021543e+00 1.53021543e+00 3.03849157e+00 3.03849157e+00 + 3.03849157e+00 3.47848635e+00 3.47848635e+00 3.77475237e+00 + 4.63417176e+00 4.63417176e+00 4.63417176e+00 4.63417176e+00 + 6.72130923e+00 6.72130923e+00 6.72130923e+00 7.29845284e+00 + 7.29845284e+00 1.01470738e+01 1.09760862e+01 1.09760862e+01 + 1.09760862e+01 1.09760862e+01 1.34353434e+01 1.34353434e+01 + 1.34353434e+01 1.39917699e+01 1.39917699e+01 1.39917699e+01 + 1.39917699e+01 1.39917699e+01 1.48746802e+01 1.48746802e+01 + 2.36383680e+01 2.36383680e+01 2.36383680e+01 2.36383680e+01 + 2.51112523e+01 2.60168233e+01 2.60168233e+01 2.60168233e+01 + 3.00457790e+01 3.00457790e+01 3.24378577e+01 3.24378577e+01 + 3.24378577e+01 3.24378577e+01 3.24378577e+01 5.10017279e+01 + 5.10017279e+01 5.10017279e+01 5.11924274e+01 5.11924274e+01 + 5.11924274e+01 5.11924274e+01 5.90062186e+01 6.05889549e+01 + 6.05889549e+01 1.20639624e+02 1.20639624e+02 1.20639624e+02 + 1.22442120e+02 1.22442120e+02 1.34256160e+02 2.43354716e+02 + 2.43354716e+02 2.89238735e+02 2.89238735e+02 2.89238735e+02 + 3.00803873e+02 4.25570130e+02 4.25570130e+02 4.25570130e+02 + 4.25570130e+02 4.72426011e+02 4.72426011e+02 6.72639845e+02 + 6.79882972e+02 6.79882972e+02 6.79882972e+02 9.04878453e+02 + 9.04878453e+02 1.23466246e+03 1.23466246e+03 1.23466246e+03 + 1.23466246e+03 1.51769772e+03 1.63287556e+03 1.63287556e+03 + 1.63287556e+03 1.74338491e+03 1.74338491e+03 3.48993764e+03 + 3.48993764e+03 3.49441671e+03 8.34702435e+03 2.14213452e+04 + 7.85986735e+04] +beta-B1g nocc = 0 + mo_energy = [5.69586595e-02 5.33763046e-01 1.04099925e+00 1.04099925e+00 + 1.53021543e+00 3.03849157e+00 3.03849157e+00 3.47848635e+00 + 4.63417176e+00 4.63417176e+00 4.63417176e+00 6.72130923e+00 + 6.72130923e+00 7.29845284e+00 1.09760862e+01 1.09760862e+01 + 1.09760862e+01 1.34353434e+01 1.34353434e+01 1.39917699e+01 + 1.39917699e+01 1.39917699e+01 1.39917699e+01 1.48746802e+01 + 2.36383680e+01 2.36383680e+01 2.36383680e+01 2.60168233e+01 + 2.60168233e+01 3.00457790e+01 3.24378577e+01 3.24378577e+01 + 3.24378577e+01 3.24378577e+01 5.10017279e+01 5.10017279e+01 + 5.11924274e+01 5.11924274e+01 5.11924274e+01 6.05889549e+01 + 1.20639624e+02 1.20639624e+02 1.22442120e+02 2.43354716e+02 + 2.89238735e+02 2.89238735e+02 4.25570130e+02 4.25570130e+02 + 4.25570130e+02 4.72426011e+02 6.79882972e+02 6.79882972e+02 + 9.04878453e+02 1.23466246e+03 1.23466246e+03 1.23466246e+03 + 1.63287556e+03 1.63287556e+03 1.74338491e+03 3.48993764e+03] +beta-B2g nocc = 0 + mo_energy = [5.69586595e-02 5.33763046e-01 1.04099925e+00 1.04099925e+00 + 1.53021543e+00 3.03849157e+00 3.03849157e+00 3.47848635e+00 + 4.63417176e+00 4.63417176e+00 4.63417176e+00 6.72130923e+00 + 6.72130923e+00 7.29845284e+00 1.09760862e+01 1.09760862e+01 + 1.09760862e+01 1.34353434e+01 1.34353434e+01 1.39917699e+01 + 1.39917699e+01 1.39917699e+01 1.39917699e+01 1.48746802e+01 + 2.36383680e+01 2.36383680e+01 2.36383680e+01 2.60168233e+01 + 2.60168233e+01 3.00457790e+01 3.24378577e+01 3.24378577e+01 + 3.24378577e+01 3.24378577e+01 5.10017279e+01 5.10017279e+01 + 5.11924274e+01 5.11924274e+01 5.11924274e+01 6.05889549e+01 + 1.20639624e+02 1.20639624e+02 1.22442120e+02 2.43354716e+02 + 2.89238735e+02 2.89238735e+02 4.25570130e+02 4.25570130e+02 + 4.25570130e+02 4.72426011e+02 6.79882972e+02 6.79882972e+02 + 9.04878453e+02 1.23466246e+03 1.23466246e+03 1.23466246e+03 + 1.63287556e+03 1.63287556e+03 1.74338491e+03 3.48993764e+03] +beta-B3g nocc = 0 + mo_energy = [5.69586595e-02 5.33763046e-01 1.04099925e+00 1.04099925e+00 + 1.53021543e+00 3.03849157e+00 3.03849157e+00 3.47848635e+00 + 4.63417176e+00 4.63417176e+00 4.63417176e+00 6.72130923e+00 + 6.72130923e+00 7.29845284e+00 1.09760862e+01 1.09760862e+01 + 1.09760862e+01 1.34353434e+01 1.34353434e+01 1.39917699e+01 + 1.39917699e+01 1.39917699e+01 1.39917699e+01 1.48746802e+01 + 2.36383680e+01 2.36383680e+01 2.36383680e+01 2.60168233e+01 + 2.60168233e+01 3.00457790e+01 3.24378577e+01 3.24378577e+01 + 3.24378577e+01 3.24378577e+01 5.10017279e+01 5.10017279e+01 + 5.11924274e+01 5.11924274e+01 5.11924274e+01 6.05889549e+01 + 1.20639624e+02 1.20639624e+02 1.22442120e+02 2.43354716e+02 + 2.89238735e+02 2.89238735e+02 4.25570130e+02 4.25570130e+02 + 4.25570130e+02 4.72426011e+02 6.79882972e+02 6.79882972e+02 + 9.04878453e+02 1.23466246e+03 1.23466246e+03 1.23466246e+03 + 1.63287556e+03 1.63287556e+03 1.74338491e+03 3.48993764e+03] +beta-Au nocc = 0 + mo_energy = [4.43203860e-01 1.60784274e+00 2.69940266e+00 2.69940266e+00 + 3.93072351e+00 6.88539368e+00 6.88539368e+00 8.20066807e+00 + 8.20066807e+00 8.20066807e+00 8.42875045e+00 1.46845588e+01 + 1.46845588e+01 1.72665899e+01 1.91746984e+01 1.91746984e+01 + 1.91746984e+01 2.96996254e+01 2.96996254e+01 3.50272472e+01 + 4.33420561e+01 4.33420561e+01 4.33420561e+01 6.06825539e+01 + 6.06825539e+01 7.15604675e+01 1.51166129e+02 1.70134125e+02 + 1.70134125e+02 3.15135768e+02 4.58000486e+02 4.58000486e+02 + 6.41489573e+02 8.83911446e+02 8.83911446e+02 8.83911446e+02 + 1.22089510e+03 1.22089510e+03 1.30044175e+03 2.72711882e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82258180e-01 -8.54881885e-02 6.92721336e-02 4.43203860e-01 + 4.43203860e-01 4.72573599e-01 1.41418573e+00 1.60784274e+00 + 1.60784274e+00 2.69940266e+00 2.69940266e+00 2.69940266e+00 + 3.47515605e+00 3.93072351e+00 3.93072351e+00 6.88539368e+00 + 6.88539368e+00 6.88539368e+00 7.85870459e+00 8.20066807e+00 + 8.20066807e+00 8.20066807e+00 8.20066807e+00 8.42875045e+00 + 8.42875045e+00 1.46845588e+01 1.46845588e+01 1.46845588e+01 + 1.70786605e+01 1.72665899e+01 1.72665899e+01 1.91746984e+01 + 1.91746984e+01 1.91746984e+01 1.91746984e+01 2.96996254e+01 + 2.96996254e+01 2.96996254e+01 3.50272472e+01 3.50272472e+01 + 3.64123525e+01 4.33420561e+01 4.33420561e+01 4.33420561e+01 + 4.33420561e+01 6.06825539e+01 6.06825539e+01 6.06825539e+01 + 7.15604675e+01 7.15604675e+01 7.63345509e+01 1.51166129e+02 + 1.51166129e+02 1.55091351e+02 1.70134125e+02 1.70134125e+02 + 1.70134125e+02 3.03926760e+02 3.15135768e+02 3.15135768e+02 + 4.58000486e+02 4.58000486e+02 4.58000486e+02 5.81007577e+02 + 6.41489573e+02 6.41489573e+02 8.83911446e+02 8.83911446e+02 + 8.83911446e+02 8.83911446e+02 1.09794164e+03 1.22089510e+03 + 1.22089510e+03 1.22089510e+03 1.30044175e+03 1.30044175e+03 + 2.09731151e+03 2.72711882e+03 2.72711882e+03 4.15564014e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82258180e-01 -8.54881885e-02 6.92721336e-02 4.43203860e-01 + 4.43203860e-01 4.72573599e-01 1.41418573e+00 1.60784274e+00 + 1.60784274e+00 2.69940266e+00 2.69940266e+00 2.69940266e+00 + 3.47515605e+00 3.93072351e+00 3.93072351e+00 6.88539368e+00 + 6.88539368e+00 6.88539368e+00 7.85870459e+00 8.20066807e+00 + 8.20066807e+00 8.20066807e+00 8.20066807e+00 8.42875045e+00 + 8.42875045e+00 1.46845588e+01 1.46845588e+01 1.46845588e+01 + 1.70786605e+01 1.72665899e+01 1.72665899e+01 1.91746984e+01 + 1.91746984e+01 1.91746984e+01 1.91746984e+01 2.96996254e+01 + 2.96996254e+01 2.96996254e+01 3.50272472e+01 3.50272472e+01 + 3.64123525e+01 4.33420561e+01 4.33420561e+01 4.33420561e+01 + 4.33420561e+01 6.06825539e+01 6.06825539e+01 6.06825539e+01 + 7.15604675e+01 7.15604675e+01 7.63345509e+01 1.51166129e+02 + 1.51166129e+02 1.55091351e+02 1.70134125e+02 1.70134125e+02 + 1.70134125e+02 3.03926760e+02 3.15135768e+02 3.15135768e+02 + 4.58000486e+02 4.58000486e+02 4.58000486e+02 5.81007577e+02 + 6.41489573e+02 6.41489573e+02 8.83911446e+02 8.83911446e+02 + 8.83911446e+02 8.83911446e+02 1.09794164e+03 1.22089510e+03 + 1.22089510e+03 1.22089510e+03 1.30044175e+03 1.30044175e+03 + 2.09731151e+03 2.72711882e+03 2.72711882e+03 4.15564014e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82258180e-01 -8.54881885e-02 6.92721336e-02 4.43203860e-01 + 4.43203860e-01 4.72573599e-01 1.41418573e+00 1.60784274e+00 + 1.60784274e+00 2.69940266e+00 2.69940266e+00 2.69940266e+00 + 3.47515605e+00 3.93072351e+00 3.93072351e+00 6.88539368e+00 + 6.88539368e+00 6.88539368e+00 7.85870459e+00 8.20066807e+00 + 8.20066807e+00 8.20066807e+00 8.20066807e+00 8.42875045e+00 + 8.42875045e+00 1.46845588e+01 1.46845588e+01 1.46845588e+01 + 1.70786605e+01 1.72665899e+01 1.72665899e+01 1.91746984e+01 + 1.91746984e+01 1.91746984e+01 1.91746984e+01 2.96996254e+01 + 2.96996254e+01 2.96996254e+01 3.50272472e+01 3.50272472e+01 + 3.64123525e+01 4.33420561e+01 4.33420561e+01 4.33420561e+01 + 4.33420561e+01 6.06825539e+01 6.06825539e+01 6.06825539e+01 + 7.15604675e+01 7.15604675e+01 7.63345509e+01 1.51166129e+02 + 1.51166129e+02 1.55091351e+02 1.70134125e+02 1.70134125e+02 + 1.70134125e+02 3.03926760e+02 3.15135768e+02 3.15135768e+02 + 4.58000486e+02 4.58000486e+02 4.58000486e+02 5.81007577e+02 + 6.41489573e+02 6.41489573e+02 8.83911446e+02 8.83911446e+02 + 8.83911446e+02 8.83911446e+02 1.09794164e+03 1.22089510e+03 + 1.22089510e+03 1.22089510e+03 1.30044175e+03 1.30044175e+03 + 2.09731151e+03 2.72711882e+03 2.72711882e+03 4.15564014e+03] +multiplicity = 3.755501 2S+1 = 4.0027495 +E1 = -98.47105286216441 Ecoul = 24.093920841820417 +cycle= 5 E= -74.377132020344 delta_E= -2.92e-05 |g|= 0.00071 |ddm|= 0.00387 + CPU time for cycle= 5 113.84 sec, wall time 28.58 sec +diis-norm(errvec)=0.00100446 +diis-c [-1.21081635e-07 2.00994626e-04 -4.44877496e-03 4.04240646e-02 + -2.39105853e-01 1.20292957e+00] +alpha HOMO (B3u) = -1.33078718188284 LUMO (Ag) = -0.149288021024198 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07154764214259 LUMO = -0.149288021024198 + mo_energy = [-2.14107825e+01 -2.07154764e+00 -1.49288021e-01 5.18465189e-02 + 5.18465189e-02 1.64403427e-01 4.97078044e-01 4.97078044e-01 + 1.03926163e+00 1.03926163e+00 1.03926163e+00 1.11003630e+00 + 1.43616344e+00 1.43616344e+00 3.02439758e+00 3.02439758e+00 + 3.02439758e+00 3.34718099e+00 3.34718099e+00 3.67438879e+00 + 4.62953510e+00 4.62953510e+00 4.62953510e+00 4.62953510e+00 + 6.68365351e+00 6.68365351e+00 6.68365351e+00 7.16725558e+00 + 7.16725558e+00 1.00475056e+01 1.09575481e+01 1.09575481e+01 + 1.09575481e+01 1.09575481e+01 1.33769034e+01 1.33769034e+01 + 1.33769034e+01 1.39824670e+01 1.39824670e+01 1.39824670e+01 + 1.39824670e+01 1.39824670e+01 1.47659831e+01 1.47659831e+01 + 2.36018792e+01 2.36018792e+01 2.36018792e+01 2.36018792e+01 + 2.50364503e+01 2.59521000e+01 2.59521000e+01 2.59521000e+01 + 2.99667173e+01 2.99667173e+01 3.24145530e+01 3.24145530e+01 + 3.24145530e+01 3.24145530e+01 3.24145530e+01 5.09456347e+01 + 5.09456347e+01 5.09456347e+01 5.11483144e+01 5.11483144e+01 + 5.11483144e+01 5.11483144e+01 5.89607164e+01 6.05381422e+01 + 6.05381422e+01 1.20605340e+02 1.20605340e+02 1.20605340e+02 + 1.22413250e+02 1.22413250e+02 1.34232668e+02 2.43339728e+02 + 2.43339728e+02 2.89223973e+02 2.89223973e+02 2.89223973e+02 + 3.00793139e+02 4.25558887e+02 4.25558887e+02 4.25558887e+02 + 4.25558887e+02 4.72418623e+02 4.72418623e+02 6.72635274e+02 + 6.79877492e+02 6.79877492e+02 6.79877492e+02 9.04874920e+02 + 9.04874920e+02 1.23465950e+03 1.23465950e+03 1.23465950e+03 + 1.23465950e+03 1.51769577e+03 1.63287370e+03 1.63287370e+03 + 1.63287370e+03 1.74338323e+03 1.74338323e+03 3.48993679e+03 + 3.48993679e+03 3.49441577e+03 8.34702380e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18465189e-02 4.97078044e-01 1.03926163e+00 1.03926163e+00 + 1.43616344e+00 3.02439758e+00 3.02439758e+00 3.34718099e+00 + 4.62953510e+00 4.62953510e+00 4.62953510e+00 6.68365351e+00 + 6.68365351e+00 7.16725558e+00 1.09575481e+01 1.09575481e+01 + 1.09575481e+01 1.33769034e+01 1.33769034e+01 1.39824670e+01 + 1.39824670e+01 1.39824670e+01 1.39824670e+01 1.47659831e+01 + 2.36018792e+01 2.36018792e+01 2.36018792e+01 2.59521000e+01 + 2.59521000e+01 2.99667173e+01 3.24145530e+01 3.24145530e+01 + 3.24145530e+01 3.24145530e+01 5.09456347e+01 5.09456347e+01 + 5.11483144e+01 5.11483144e+01 5.11483144e+01 6.05381422e+01 + 1.20605340e+02 1.20605340e+02 1.22413250e+02 2.43339728e+02 + 2.89223973e+02 2.89223973e+02 4.25558887e+02 4.25558887e+02 + 4.25558887e+02 4.72418623e+02 6.79877492e+02 6.79877492e+02 + 9.04874920e+02 1.23465950e+03 1.23465950e+03 1.23465950e+03 + 1.63287370e+03 1.63287370e+03 1.74338323e+03 3.48993679e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18465189e-02 4.97078044e-01 1.03926163e+00 1.03926163e+00 + 1.43616344e+00 3.02439758e+00 3.02439758e+00 3.34718099e+00 + 4.62953510e+00 4.62953510e+00 4.62953510e+00 6.68365351e+00 + 6.68365351e+00 7.16725558e+00 1.09575481e+01 1.09575481e+01 + 1.09575481e+01 1.33769034e+01 1.33769034e+01 1.39824670e+01 + 1.39824670e+01 1.39824670e+01 1.39824670e+01 1.47659831e+01 + 2.36018792e+01 2.36018792e+01 2.36018792e+01 2.59521000e+01 + 2.59521000e+01 2.99667173e+01 3.24145530e+01 3.24145530e+01 + 3.24145530e+01 3.24145530e+01 5.09456347e+01 5.09456347e+01 + 5.11483144e+01 5.11483144e+01 5.11483144e+01 6.05381422e+01 + 1.20605340e+02 1.20605340e+02 1.22413250e+02 2.43339728e+02 + 2.89223973e+02 2.89223973e+02 4.25558887e+02 4.25558887e+02 + 4.25558887e+02 4.72418623e+02 6.79877492e+02 6.79877492e+02 + 9.04874920e+02 1.23465950e+03 1.23465950e+03 1.23465950e+03 + 1.63287370e+03 1.63287370e+03 1.74338323e+03 3.48993679e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18465189e-02 4.97078044e-01 1.03926163e+00 1.03926163e+00 + 1.43616344e+00 3.02439758e+00 3.02439758e+00 3.34718099e+00 + 4.62953510e+00 4.62953510e+00 4.62953510e+00 6.68365351e+00 + 6.68365351e+00 7.16725558e+00 1.09575481e+01 1.09575481e+01 + 1.09575481e+01 1.33769034e+01 1.33769034e+01 1.39824670e+01 + 1.39824670e+01 1.39824670e+01 1.39824670e+01 1.47659831e+01 + 2.36018792e+01 2.36018792e+01 2.36018792e+01 2.59521000e+01 + 2.59521000e+01 2.99667173e+01 3.24145530e+01 3.24145530e+01 + 3.24145530e+01 3.24145530e+01 5.09456347e+01 5.09456347e+01 + 5.11483144e+01 5.11483144e+01 5.11483144e+01 6.05381422e+01 + 1.20605340e+02 1.20605340e+02 1.22413250e+02 2.43339728e+02 + 2.89223973e+02 2.89223973e+02 4.25558887e+02 4.25558887e+02 + 4.25558887e+02 4.72418623e+02 6.79877492e+02 6.79877492e+02 + 9.04874920e+02 1.23465950e+03 1.23465950e+03 1.23465950e+03 + 1.63287370e+03 1.63287370e+03 1.74338323e+03 3.48993679e+03] +alpha-Au nocc = 0 + mo_energy = [4.40957357e-01 1.58740122e+00 2.69535363e+00 2.69535363e+00 + 3.87273440e+00 6.86573756e+00 6.86573756e+00 8.19387692e+00 + 8.19387692e+00 8.19387692e+00 8.34067726e+00 1.46442449e+01 + 1.46442449e+01 1.71754144e+01 1.91534420e+01 1.91534420e+01 + 1.91534420e+01 2.96477829e+01 2.96477829e+01 3.49540855e+01 + 4.33066466e+01 4.33066466e+01 4.33066466e+01 6.06347307e+01 + 6.06347307e+01 7.15123619e+01 1.51140031e+02 1.70107582e+02 + 1.70107582e+02 3.15123363e+02 4.57991030e+02 4.57991030e+02 + 6.41484035e+02 8.83906708e+02 8.83906708e+02 8.83906708e+02 + 1.22089231e+03 1.22089231e+03 1.30043936e+03 2.72711777e+03] +alpha-B1u nocc = 1 HOMO = -1.33078718188297 LUMO = -0.10013274588072 + mo_energy = [-1.33078718e+00 -1.00132746e-01 3.88796076e-02 4.06711218e-01 + 4.40957357e-01 4.40957357e-01 1.31414355e+00 1.58740122e+00 + 1.58740122e+00 2.69535363e+00 2.69535363e+00 2.69535363e+00 + 3.36090652e+00 3.87273440e+00 3.87273440e+00 6.86573756e+00 + 6.86573756e+00 6.86573756e+00 7.75091273e+00 8.19387692e+00 + 8.19387692e+00 8.19387692e+00 8.19387692e+00 8.34067726e+00 + 8.34067726e+00 1.46442449e+01 1.46442449e+01 1.46442449e+01 + 1.69904594e+01 1.71754144e+01 1.71754144e+01 1.91534420e+01 + 1.91534420e+01 1.91534420e+01 1.91534420e+01 2.96477829e+01 + 2.96477829e+01 2.96477829e+01 3.49540855e+01 3.49540855e+01 + 3.63499190e+01 4.33066466e+01 4.33066466e+01 4.33066466e+01 + 4.33066466e+01 6.06347307e+01 6.06347307e+01 6.06347307e+01 + 7.15123619e+01 7.15123619e+01 7.62961792e+01 1.51140031e+02 + 1.51140031e+02 1.55070031e+02 1.70107582e+02 1.70107582e+02 + 1.70107582e+02 3.03915597e+02 3.15123363e+02 3.15123363e+02 + 4.57991030e+02 4.57991030e+02 4.57991030e+02 5.81001955e+02 + 6.41484035e+02 6.41484035e+02 8.83906708e+02 8.83906708e+02 + 8.83906708e+02 8.83906708e+02 1.09793886e+03 1.22089231e+03 + 1.22089231e+03 1.22089231e+03 1.30043936e+03 1.30043936e+03 + 2.09731012e+03 2.72711777e+03 2.72711777e+03 4.15563938e+03] +alpha-B2u nocc = 1 HOMO = -1.33078718188353 LUMO = -0.100132745880609 + mo_energy = [-1.33078718e+00 -1.00132746e-01 3.88796076e-02 4.06711218e-01 + 4.40957357e-01 4.40957357e-01 1.31414355e+00 1.58740122e+00 + 1.58740122e+00 2.69535363e+00 2.69535363e+00 2.69535363e+00 + 3.36090652e+00 3.87273440e+00 3.87273440e+00 6.86573756e+00 + 6.86573756e+00 6.86573756e+00 7.75091273e+00 8.19387692e+00 + 8.19387692e+00 8.19387692e+00 8.19387692e+00 8.34067726e+00 + 8.34067726e+00 1.46442449e+01 1.46442449e+01 1.46442449e+01 + 1.69904594e+01 1.71754144e+01 1.71754144e+01 1.91534420e+01 + 1.91534420e+01 1.91534420e+01 1.91534420e+01 2.96477829e+01 + 2.96477829e+01 2.96477829e+01 3.49540855e+01 3.49540855e+01 + 3.63499190e+01 4.33066466e+01 4.33066466e+01 4.33066466e+01 + 4.33066466e+01 6.06347307e+01 6.06347307e+01 6.06347307e+01 + 7.15123619e+01 7.15123619e+01 7.62961792e+01 1.51140031e+02 + 1.51140031e+02 1.55070031e+02 1.70107582e+02 1.70107582e+02 + 1.70107582e+02 3.03915597e+02 3.15123363e+02 3.15123363e+02 + 4.57991030e+02 4.57991030e+02 4.57991030e+02 5.81001955e+02 + 6.41484035e+02 6.41484035e+02 8.83906708e+02 8.83906708e+02 + 8.83906708e+02 8.83906708e+02 1.09793886e+03 1.22089231e+03 + 1.22089231e+03 1.22089231e+03 1.30043936e+03 1.30043936e+03 + 2.09731012e+03 2.72711777e+03 2.72711777e+03 4.15563938e+03] +alpha-B3u nocc = 1 HOMO = -1.33078718188284 LUMO = -0.100132745880888 + mo_energy = [-1.33078718e+00 -1.00132746e-01 3.88796076e-02 4.06711218e-01 + 4.40957357e-01 4.40957357e-01 1.31414355e+00 1.58740122e+00 + 1.58740122e+00 2.69535363e+00 2.69535363e+00 2.69535363e+00 + 3.36090652e+00 3.87273440e+00 3.87273440e+00 6.86573756e+00 + 6.86573756e+00 6.86573756e+00 7.75091273e+00 8.19387692e+00 + 8.19387692e+00 8.19387692e+00 8.19387692e+00 8.34067726e+00 + 8.34067726e+00 1.46442449e+01 1.46442449e+01 1.46442449e+01 + 1.69904594e+01 1.71754144e+01 1.71754144e+01 1.91534420e+01 + 1.91534420e+01 1.91534420e+01 1.91534420e+01 2.96477829e+01 + 2.96477829e+01 2.96477829e+01 3.49540855e+01 3.49540855e+01 + 3.63499190e+01 4.33066466e+01 4.33066466e+01 4.33066466e+01 + 4.33066466e+01 6.06347307e+01 6.06347307e+01 6.06347307e+01 + 7.15123619e+01 7.15123619e+01 7.62961792e+01 1.51140031e+02 + 1.51140031e+02 1.55070031e+02 1.70107582e+02 1.70107582e+02 + 1.70107582e+02 3.03915597e+02 3.15123363e+02 3.15123363e+02 + 4.57991030e+02 4.57991030e+02 4.57991030e+02 5.81001955e+02 + 6.41484035e+02 6.41484035e+02 8.83906708e+02 8.83906708e+02 + 8.83906708e+02 8.83906708e+02 1.09793886e+03 1.22089231e+03 + 1.22089231e+03 1.22089231e+03 1.30043936e+03 1.30043936e+03 + 2.09731012e+03 2.72711777e+03 2.72711777e+03 4.15563938e+03] +beta-Ag nocc = 2 HOMO = -1.53066171295612 LUMO = -0.136318018785437 + mo_energy = [-2.12780417e+01 -1.53066171e+00 -1.36318019e-01 5.69477939e-02 + 5.69477939e-02 1.94585091e-01 5.33708309e-01 5.33708309e-01 + 1.04098624e+00 1.04098624e+00 1.04098624e+00 1.17931116e+00 + 1.53013330e+00 1.53013330e+00 3.03841841e+00 3.03841841e+00 + 3.03841841e+00 3.47842758e+00 3.47842758e+00 3.77477802e+00 + 4.63411712e+00 4.63411712e+00 4.63411712e+00 4.63411712e+00 + 6.72118315e+00 6.72118315e+00 6.72118315e+00 7.29842581e+00 + 7.29842581e+00 1.01471179e+01 1.09759481e+01 1.09759481e+01 + 1.09759481e+01 1.09759481e+01 1.34352339e+01 1.34352339e+01 + 1.34352339e+01 1.39916437e+01 1.39916437e+01 1.39916437e+01 + 1.39916437e+01 1.39916437e+01 1.48746877e+01 1.48746877e+01 + 2.36382396e+01 2.36382396e+01 2.36382396e+01 2.36382396e+01 + 2.51113562e+01 2.60167969e+01 2.60167969e+01 2.60167969e+01 + 3.00458401e+01 3.00458401e+01 3.24377135e+01 3.24377135e+01 + 3.24377135e+01 3.24377135e+01 3.24377135e+01 5.10018149e+01 + 5.10018149e+01 5.10018149e+01 5.11924425e+01 5.11924425e+01 + 5.11924425e+01 5.11924425e+01 5.90063733e+01 6.05890738e+01 + 6.05890738e+01 1.20639802e+02 1.20639802e+02 1.20639802e+02 + 1.22442270e+02 1.22442270e+02 1.34256312e+02 2.43354854e+02 + 2.43354854e+02 2.89238900e+02 2.89238900e+02 2.89238900e+02 + 3.00803968e+02 4.25570313e+02 4.25570313e+02 4.25570313e+02 + 4.25570313e+02 4.72426103e+02 4.72426103e+02 6.72639849e+02 + 6.79883056e+02 6.79883056e+02 6.79883056e+02 9.04878473e+02 + 9.04878473e+02 1.23466252e+03 1.23466252e+03 1.23466252e+03 + 1.23466252e+03 1.51769763e+03 1.63287552e+03 1.63287552e+03 + 1.63287552e+03 1.74338485e+03 1.74338485e+03 3.48993749e+03 + 3.48993749e+03 3.49441653e+03 8.34702411e+03 2.14213449e+04 + 7.85986732e+04] +beta-B1g nocc = 0 + mo_energy = [5.69477939e-02 5.33708309e-01 1.04098624e+00 1.04098624e+00 + 1.53013330e+00 3.03841841e+00 3.03841841e+00 3.47842758e+00 + 4.63411712e+00 4.63411712e+00 4.63411712e+00 6.72118315e+00 + 6.72118315e+00 7.29842581e+00 1.09759481e+01 1.09759481e+01 + 1.09759481e+01 1.34352339e+01 1.34352339e+01 1.39916437e+01 + 1.39916437e+01 1.39916437e+01 1.39916437e+01 1.48746877e+01 + 2.36382396e+01 2.36382396e+01 2.36382396e+01 2.60167969e+01 + 2.60167969e+01 3.00458401e+01 3.24377135e+01 3.24377135e+01 + 3.24377135e+01 3.24377135e+01 5.10018149e+01 5.10018149e+01 + 5.11924425e+01 5.11924425e+01 5.11924425e+01 6.05890738e+01 + 1.20639802e+02 1.20639802e+02 1.22442270e+02 2.43354854e+02 + 2.89238900e+02 2.89238900e+02 4.25570313e+02 4.25570313e+02 + 4.25570313e+02 4.72426103e+02 6.79883056e+02 6.79883056e+02 + 9.04878473e+02 1.23466252e+03 1.23466252e+03 1.23466252e+03 + 1.63287552e+03 1.63287552e+03 1.74338485e+03 3.48993749e+03] +beta-B2g nocc = 0 + mo_energy = [5.69477939e-02 5.33708309e-01 1.04098624e+00 1.04098624e+00 + 1.53013330e+00 3.03841841e+00 3.03841841e+00 3.47842758e+00 + 4.63411712e+00 4.63411712e+00 4.63411712e+00 6.72118315e+00 + 6.72118315e+00 7.29842581e+00 1.09759481e+01 1.09759481e+01 + 1.09759481e+01 1.34352339e+01 1.34352339e+01 1.39916437e+01 + 1.39916437e+01 1.39916437e+01 1.39916437e+01 1.48746877e+01 + 2.36382396e+01 2.36382396e+01 2.36382396e+01 2.60167969e+01 + 2.60167969e+01 3.00458401e+01 3.24377135e+01 3.24377135e+01 + 3.24377135e+01 3.24377135e+01 5.10018149e+01 5.10018149e+01 + 5.11924425e+01 5.11924425e+01 5.11924425e+01 6.05890738e+01 + 1.20639802e+02 1.20639802e+02 1.22442270e+02 2.43354854e+02 + 2.89238900e+02 2.89238900e+02 4.25570313e+02 4.25570313e+02 + 4.25570313e+02 4.72426103e+02 6.79883056e+02 6.79883056e+02 + 9.04878473e+02 1.23466252e+03 1.23466252e+03 1.23466252e+03 + 1.63287552e+03 1.63287552e+03 1.74338485e+03 3.48993749e+03] +beta-B3g nocc = 0 + mo_energy = [5.69477939e-02 5.33708309e-01 1.04098624e+00 1.04098624e+00 + 1.53013330e+00 3.03841841e+00 3.03841841e+00 3.47842758e+00 + 4.63411712e+00 4.63411712e+00 4.63411712e+00 6.72118315e+00 + 6.72118315e+00 7.29842581e+00 1.09759481e+01 1.09759481e+01 + 1.09759481e+01 1.34352339e+01 1.34352339e+01 1.39916437e+01 + 1.39916437e+01 1.39916437e+01 1.39916437e+01 1.48746877e+01 + 2.36382396e+01 2.36382396e+01 2.36382396e+01 2.60167969e+01 + 2.60167969e+01 3.00458401e+01 3.24377135e+01 3.24377135e+01 + 3.24377135e+01 3.24377135e+01 5.10018149e+01 5.10018149e+01 + 5.11924425e+01 5.11924425e+01 5.11924425e+01 6.05890738e+01 + 1.20639802e+02 1.20639802e+02 1.22442270e+02 2.43354854e+02 + 2.89238900e+02 2.89238900e+02 4.25570313e+02 4.25570313e+02 + 4.25570313e+02 4.72426103e+02 6.79883056e+02 6.79883056e+02 + 9.04878473e+02 1.23466252e+03 1.23466252e+03 1.23466252e+03 + 1.63287552e+03 1.63287552e+03 1.74338485e+03 3.48993749e+03] +beta-Au nocc = 0 + mo_energy = [4.43193096e-01 1.60777702e+00 2.69936468e+00 2.69936468e+00 + 3.93061072e+00 6.88527372e+00 6.88527372e+00 8.20057941e+00 + 8.20057941e+00 8.20057941e+00 8.42865995e+00 1.46844198e+01 + 1.46844198e+01 1.72665719e+01 1.91745419e+01 1.91745419e+01 + 1.91745419e+01 2.96995716e+01 2.96995716e+01 3.50273142e+01 + 4.33419890e+01 4.33419890e+01 4.33419890e+01 6.06826371e+01 + 6.06826371e+01 7.15606047e+01 1.51166295e+02 1.70134319e+02 + 1.70134319e+02 3.15135910e+02 4.58000639e+02 4.58000639e+02 + 6.41489650e+02 8.83911578e+02 8.83911578e+02 8.83911578e+02 + 1.22089513e+03 1.22089513e+03 1.30044174e+03 2.72711870e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82313275e-01 -8.54846943e-02 6.92797569e-02 4.43193096e-01 + 4.43193096e-01 4.72581932e-01 1.41417789e+00 1.60777702e+00 + 1.60777702e+00 2.69936468e+00 2.69936468e+00 2.69936468e+00 + 3.47512692e+00 3.93061072e+00 3.93061072e+00 6.88527372e+00 + 6.88527372e+00 6.88527372e+00 7.85867648e+00 8.20057941e+00 + 8.20057941e+00 8.20057941e+00 8.20057941e+00 8.42865995e+00 + 8.42865995e+00 1.46844198e+01 1.46844198e+01 1.46844198e+01 + 1.70786795e+01 1.72665719e+01 1.72665719e+01 1.91745419e+01 + 1.91745419e+01 1.91745419e+01 1.91745419e+01 2.96995716e+01 + 2.96995716e+01 2.96995716e+01 3.50273142e+01 3.50273142e+01 + 3.64124427e+01 4.33419890e+01 4.33419890e+01 4.33419890e+01 + 4.33419890e+01 6.06826371e+01 6.06826371e+01 6.06826371e+01 + 7.15606047e+01 7.15606047e+01 7.63346909e+01 1.51166295e+02 + 1.51166295e+02 1.55091498e+02 1.70134319e+02 1.70134319e+02 + 1.70134319e+02 3.03926875e+02 3.15135910e+02 3.15135910e+02 + 4.58000639e+02 4.58000639e+02 4.58000639e+02 5.81007635e+02 + 6.41489650e+02 6.41489650e+02 8.83911578e+02 8.83911578e+02 + 8.83911578e+02 8.83911578e+02 1.09794162e+03 1.22089513e+03 + 1.22089513e+03 1.22089513e+03 1.30044174e+03 1.30044174e+03 + 2.09731141e+03 2.72711870e+03 2.72711870e+03 4.15563996e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82313275e-01 -8.54846943e-02 6.92797569e-02 4.43193096e-01 + 4.43193096e-01 4.72581932e-01 1.41417789e+00 1.60777702e+00 + 1.60777702e+00 2.69936468e+00 2.69936468e+00 2.69936468e+00 + 3.47512692e+00 3.93061072e+00 3.93061072e+00 6.88527372e+00 + 6.88527372e+00 6.88527372e+00 7.85867648e+00 8.20057941e+00 + 8.20057941e+00 8.20057941e+00 8.20057941e+00 8.42865995e+00 + 8.42865995e+00 1.46844198e+01 1.46844198e+01 1.46844198e+01 + 1.70786795e+01 1.72665719e+01 1.72665719e+01 1.91745419e+01 + 1.91745419e+01 1.91745419e+01 1.91745419e+01 2.96995716e+01 + 2.96995716e+01 2.96995716e+01 3.50273142e+01 3.50273142e+01 + 3.64124427e+01 4.33419890e+01 4.33419890e+01 4.33419890e+01 + 4.33419890e+01 6.06826371e+01 6.06826371e+01 6.06826371e+01 + 7.15606047e+01 7.15606047e+01 7.63346909e+01 1.51166295e+02 + 1.51166295e+02 1.55091498e+02 1.70134319e+02 1.70134319e+02 + 1.70134319e+02 3.03926875e+02 3.15135910e+02 3.15135910e+02 + 4.58000639e+02 4.58000639e+02 4.58000639e+02 5.81007635e+02 + 6.41489650e+02 6.41489650e+02 8.83911578e+02 8.83911578e+02 + 8.83911578e+02 8.83911578e+02 1.09794162e+03 1.22089513e+03 + 1.22089513e+03 1.22089513e+03 1.30044174e+03 1.30044174e+03 + 2.09731141e+03 2.72711870e+03 2.72711870e+03 4.15563996e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82313275e-01 -8.54846943e-02 6.92797569e-02 4.43193096e-01 + 4.43193096e-01 4.72581932e-01 1.41417789e+00 1.60777702e+00 + 1.60777702e+00 2.69936468e+00 2.69936468e+00 2.69936468e+00 + 3.47512692e+00 3.93061072e+00 3.93061072e+00 6.88527372e+00 + 6.88527372e+00 6.88527372e+00 7.85867648e+00 8.20057941e+00 + 8.20057941e+00 8.20057941e+00 8.20057941e+00 8.42865995e+00 + 8.42865995e+00 1.46844198e+01 1.46844198e+01 1.46844198e+01 + 1.70786795e+01 1.72665719e+01 1.72665719e+01 1.91745419e+01 + 1.91745419e+01 1.91745419e+01 1.91745419e+01 2.96995716e+01 + 2.96995716e+01 2.96995716e+01 3.50273142e+01 3.50273142e+01 + 3.64124427e+01 4.33419890e+01 4.33419890e+01 4.33419890e+01 + 4.33419890e+01 6.06826371e+01 6.06826371e+01 6.06826371e+01 + 7.15606047e+01 7.15606047e+01 7.63346909e+01 1.51166295e+02 + 1.51166295e+02 1.55091498e+02 1.70134319e+02 1.70134319e+02 + 1.70134319e+02 3.03926875e+02 3.15135910e+02 3.15135910e+02 + 4.58000639e+02 4.58000639e+02 4.58000639e+02 5.81007635e+02 + 6.41489650e+02 6.41489650e+02 8.83911578e+02 8.83911578e+02 + 8.83911578e+02 8.83911578e+02 1.09794162e+03 1.22089513e+03 + 1.22089513e+03 1.22089513e+03 1.30044174e+03 1.30044174e+03 + 2.09731141e+03 2.72711870e+03 2.72711870e+03 4.15563996e+03] +multiplicity = 3.7555588 2S+1 = 4.0027784 +E1 = -98.47092951043874 Ecoul = 24.093797254199984 +cycle= 6 E= -74.3771322562388 delta_E= -2.36e-07 |g|= 3.42e-05 |ddm|= 0.000176 + CPU time for cycle= 6 114.60 sec, wall time 28.78 sec +diis-norm(errvec)=4.84321e-05 +diis-c [-4.91458416e-10 -1.80074139e-05 2.81541190e-04 -2.71808425e-03 + 2.08854462e-02 -1.31902775e-01 1.11347188e+00] +alpha HOMO (B2u) = -1.3307828555795 LUMO (Ag) = -0.149288753640501 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715523636568 LUMO = -0.149288753640501 + mo_energy = [-2.14107702e+01 -2.07155236e+00 -1.49288754e-01 5.18458240e-02 + 5.18458240e-02 1.64402176e-01 4.97077267e-01 4.97077267e-01 + 1.03926124e+00 1.03926124e+00 1.03926124e+00 1.11003556e+00 + 1.43616672e+00 1.43616672e+00 3.02439747e+00 3.02439747e+00 + 3.02439747e+00 3.34718414e+00 3.34718414e+00 3.67438944e+00 + 4.62953453e+00 4.62953453e+00 4.62953453e+00 4.62953453e+00 + 6.68365582e+00 6.68365582e+00 6.68365582e+00 7.16725963e+00 + 7.16725963e+00 1.00475094e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769083e+01 1.33769083e+01 + 1.33769083e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659898e+01 1.47659898e+01 + 2.36018851e+01 2.36018851e+01 2.36018851e+01 2.36018851e+01 + 2.50364575e+01 2.59521073e+01 2.59521073e+01 2.59521073e+01 + 2.99667255e+01 2.99667255e+01 3.24145586e+01 3.24145586e+01 + 3.24145586e+01 3.24145586e+01 3.24145586e+01 5.09456430e+01 + 5.09456430e+01 5.09456430e+01 5.11483233e+01 5.11483233e+01 + 5.11483233e+01 5.11483233e+01 5.89607255e+01 6.05381510e+01 + 6.05381510e+01 1.20605348e+02 1.20605348e+02 1.20605348e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223982e+02 2.89223982e+02 2.89223982e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877507e+02 6.79877507e+02 6.79877507e+02 9.04874940e+02 + 9.04874940e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993682e+03 + 3.48993682e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18458240e-02 4.97077267e-01 1.03926124e+00 1.03926124e+00 + 1.43616672e+00 3.02439747e+00 3.02439747e+00 3.34718414e+00 + 4.62953453e+00 4.62953453e+00 4.62953453e+00 6.68365582e+00 + 6.68365582e+00 7.16725963e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769083e+01 1.33769083e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659898e+01 + 2.36018851e+01 2.36018851e+01 2.36018851e+01 2.59521073e+01 + 2.59521073e+01 2.99667255e+01 3.24145586e+01 3.24145586e+01 + 3.24145586e+01 3.24145586e+01 5.09456430e+01 5.09456430e+01 + 5.11483233e+01 5.11483233e+01 5.11483233e+01 6.05381510e+01 + 1.20605348e+02 1.20605348e+02 1.22413259e+02 2.43339739e+02 + 2.89223982e+02 2.89223982e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877507e+02 6.79877507e+02 + 9.04874940e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993682e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18458240e-02 4.97077267e-01 1.03926124e+00 1.03926124e+00 + 1.43616672e+00 3.02439747e+00 3.02439747e+00 3.34718414e+00 + 4.62953453e+00 4.62953453e+00 4.62953453e+00 6.68365582e+00 + 6.68365582e+00 7.16725963e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769083e+01 1.33769083e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659898e+01 + 2.36018851e+01 2.36018851e+01 2.36018851e+01 2.59521073e+01 + 2.59521073e+01 2.99667255e+01 3.24145586e+01 3.24145586e+01 + 3.24145586e+01 3.24145586e+01 5.09456430e+01 5.09456430e+01 + 5.11483233e+01 5.11483233e+01 5.11483233e+01 6.05381510e+01 + 1.20605348e+02 1.20605348e+02 1.22413259e+02 2.43339739e+02 + 2.89223982e+02 2.89223982e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877507e+02 6.79877507e+02 + 9.04874940e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993682e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18458240e-02 4.97077267e-01 1.03926124e+00 1.03926124e+00 + 1.43616672e+00 3.02439747e+00 3.02439747e+00 3.34718414e+00 + 4.62953453e+00 4.62953453e+00 4.62953453e+00 6.68365582e+00 + 6.68365582e+00 7.16725963e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769083e+01 1.33769083e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659898e+01 + 2.36018851e+01 2.36018851e+01 2.36018851e+01 2.59521073e+01 + 2.59521073e+01 2.99667255e+01 3.24145586e+01 3.24145586e+01 + 3.24145586e+01 3.24145586e+01 5.09456430e+01 5.09456430e+01 + 5.11483233e+01 5.11483233e+01 5.11483233e+01 6.05381510e+01 + 1.20605348e+02 1.20605348e+02 1.22413259e+02 2.43339739e+02 + 2.89223982e+02 2.89223982e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877507e+02 6.79877507e+02 + 9.04874940e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993682e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956915e-01 1.58740102e+00 2.69535302e+00 2.69535302e+00 + 3.87273706e+00 6.86573852e+00 6.86573852e+00 8.19387658e+00 + 8.19387658e+00 8.19387658e+00 8.34068155e+00 1.46442493e+01 + 1.46442493e+01 1.71754210e+01 1.91534453e+01 1.91534453e+01 + 1.91534453e+01 2.96477906e+01 2.96477906e+01 3.49540936e+01 + 4.33066549e+01 4.33066549e+01 4.33066549e+01 6.06347392e+01 + 6.06347392e+01 7.15123701e+01 1.51140040e+02 1.70107589e+02 + 1.70107589e+02 3.15123374e+02 4.57991040e+02 4.57991040e+02 + 6.41484051e+02 8.83906719e+02 8.83906719e+02 8.83906719e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078285557999 LUMO = -0.100131936356774 + mo_energy = [-1.33078286e+00 -1.00131936e-01 3.88807020e-02 4.06712848e-01 + 4.40956915e-01 4.40956915e-01 1.31414641e+00 1.58740102e+00 + 1.58740102e+00 2.69535302e+00 2.69535302e+00 2.69535302e+00 + 3.36091115e+00 3.87273706e+00 3.87273706e+00 6.86573852e+00 + 6.86573852e+00 6.86573852e+00 7.75091840e+00 8.19387658e+00 + 8.19387658e+00 8.19387658e+00 8.19387658e+00 8.34068155e+00 + 8.34068155e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904667e+01 1.71754210e+01 1.71754210e+01 1.91534453e+01 + 1.91534453e+01 1.91534453e+01 1.91534453e+01 2.96477906e+01 + 2.96477906e+01 2.96477906e+01 3.49540936e+01 3.49540936e+01 + 3.63499279e+01 4.33066549e+01 4.33066549e+01 4.33066549e+01 + 4.33066549e+01 6.06347392e+01 6.06347392e+01 6.06347392e+01 + 7.15123701e+01 7.15123701e+01 7.62961890e+01 1.51140040e+02 + 1.51140040e+02 1.55070042e+02 1.70107589e+02 1.70107589e+02 + 1.70107589e+02 3.03915611e+02 3.15123374e+02 3.15123374e+02 + 4.57991040e+02 4.57991040e+02 4.57991040e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906719e+02 8.83906719e+02 + 8.83906719e+02 8.83906719e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.3307828555795 LUMO = -0.100131936356668 + mo_energy = [-1.33078286e+00 -1.00131936e-01 3.88807019e-02 4.06712848e-01 + 4.40956915e-01 4.40956915e-01 1.31414641e+00 1.58740102e+00 + 1.58740102e+00 2.69535302e+00 2.69535302e+00 2.69535302e+00 + 3.36091115e+00 3.87273706e+00 3.87273706e+00 6.86573852e+00 + 6.86573852e+00 6.86573852e+00 7.75091840e+00 8.19387658e+00 + 8.19387658e+00 8.19387658e+00 8.19387658e+00 8.34068155e+00 + 8.34068155e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904667e+01 1.71754210e+01 1.71754210e+01 1.91534453e+01 + 1.91534453e+01 1.91534453e+01 1.91534453e+01 2.96477906e+01 + 2.96477906e+01 2.96477906e+01 3.49540936e+01 3.49540936e+01 + 3.63499279e+01 4.33066549e+01 4.33066549e+01 4.33066549e+01 + 4.33066549e+01 6.06347392e+01 6.06347392e+01 6.06347392e+01 + 7.15123701e+01 7.15123701e+01 7.62961890e+01 1.51140040e+02 + 1.51140040e+02 1.55070042e+02 1.70107589e+02 1.70107589e+02 + 1.70107589e+02 3.03915611e+02 3.15123374e+02 3.15123374e+02 + 4.57991040e+02 4.57991040e+02 4.57991040e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906719e+02 8.83906719e+02 + 8.83906719e+02 8.83906719e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078285557983 LUMO = -0.100131936356081 + mo_energy = [-1.33078286e+00 -1.00131936e-01 3.88807020e-02 4.06712848e-01 + 4.40956915e-01 4.40956915e-01 1.31414641e+00 1.58740102e+00 + 1.58740102e+00 2.69535302e+00 2.69535302e+00 2.69535302e+00 + 3.36091115e+00 3.87273706e+00 3.87273706e+00 6.86573852e+00 + 6.86573852e+00 6.86573852e+00 7.75091840e+00 8.19387658e+00 + 8.19387658e+00 8.19387658e+00 8.19387658e+00 8.34068155e+00 + 8.34068155e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904667e+01 1.71754210e+01 1.71754210e+01 1.91534453e+01 + 1.91534453e+01 1.91534453e+01 1.91534453e+01 2.96477906e+01 + 2.96477906e+01 2.96477906e+01 3.49540936e+01 3.49540936e+01 + 3.63499279e+01 4.33066549e+01 4.33066549e+01 4.33066549e+01 + 4.33066549e+01 6.06347392e+01 6.06347392e+01 6.06347392e+01 + 7.15123701e+01 7.15123701e+01 7.62961890e+01 1.51140040e+02 + 1.51140040e+02 1.55070042e+02 1.70107589e+02 1.70107589e+02 + 1.70107589e+02 3.03915611e+02 3.15123374e+02 3.15123374e+02 + 4.57991040e+02 4.57991040e+02 4.57991040e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906719e+02 8.83906719e+02 + 8.83906719e+02 8.83906719e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066088799667 LUMO = -0.13631804509508 + mo_energy = [-2.12780316e+01 -1.53066089e+00 -1.36318045e-01 5.69479602e-02 + 5.69479602e-02 1.94585116e-01 5.33708972e-01 5.33708972e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931181e+00 + 1.53013410e+00 1.53013410e+00 3.03841845e+00 3.03841845e+00 + 3.03841845e+00 3.47842969e+00 3.47842969e+00 3.77478079e+00 + 4.63411690e+00 4.63411690e+00 4.63411690e+00 4.63411690e+00 + 6.72118430e+00 6.72118430e+00 6.72118430e+00 7.29843040e+00 + 7.29843040e+00 1.01471238e+01 1.09759490e+01 1.09759490e+01 + 1.09759490e+01 1.09759490e+01 1.34352385e+01 1.34352385e+01 + 1.34352385e+01 1.39916439e+01 1.39916439e+01 1.39916439e+01 + 1.39916439e+01 1.39916439e+01 1.48746941e+01 1.48746941e+01 + 2.36382454e+01 2.36382454e+01 2.36382454e+01 2.36382454e+01 + 2.51113645e+01 2.60168048e+01 2.60168048e+01 2.60168048e+01 + 3.00458478e+01 3.00458478e+01 3.24377188e+01 3.24377188e+01 + 3.24377188e+01 3.24377188e+01 3.24377188e+01 5.10018232e+01 + 5.10018232e+01 5.10018232e+01 5.11924518e+01 5.11924518e+01 + 5.11924518e+01 5.11924518e+01 5.90063829e+01 6.05890820e+01 + 6.05890820e+01 1.20639809e+02 1.20639809e+02 1.20639809e+02 + 1.22442279e+02 1.22442279e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570321e+02 4.25570321e+02 4.25570321e+02 + 4.25570321e+02 4.72426118e+02 4.72426118e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479602e-02 5.33708972e-01 1.04098633e+00 1.04098633e+00 + 1.53013410e+00 3.03841845e+00 3.03841845e+00 3.47842969e+00 + 4.63411690e+00 4.63411690e+00 4.63411690e+00 6.72118430e+00 + 6.72118430e+00 7.29843040e+00 1.09759490e+01 1.09759490e+01 + 1.09759490e+01 1.34352385e+01 1.34352385e+01 1.39916439e+01 + 1.39916439e+01 1.39916439e+01 1.39916439e+01 1.48746941e+01 + 2.36382454e+01 2.36382454e+01 2.36382454e+01 2.60168048e+01 + 2.60168048e+01 3.00458478e+01 3.24377188e+01 3.24377188e+01 + 3.24377188e+01 3.24377188e+01 5.10018232e+01 5.10018232e+01 + 5.11924518e+01 5.11924518e+01 5.11924518e+01 6.05890820e+01 + 1.20639809e+02 1.20639809e+02 1.22442279e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570321e+02 4.25570321e+02 + 4.25570321e+02 4.72426118e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479602e-02 5.33708972e-01 1.04098633e+00 1.04098633e+00 + 1.53013410e+00 3.03841845e+00 3.03841845e+00 3.47842969e+00 + 4.63411690e+00 4.63411690e+00 4.63411690e+00 6.72118430e+00 + 6.72118430e+00 7.29843040e+00 1.09759490e+01 1.09759490e+01 + 1.09759490e+01 1.34352385e+01 1.34352385e+01 1.39916439e+01 + 1.39916439e+01 1.39916439e+01 1.39916439e+01 1.48746941e+01 + 2.36382454e+01 2.36382454e+01 2.36382454e+01 2.60168048e+01 + 2.60168048e+01 3.00458478e+01 3.24377188e+01 3.24377188e+01 + 3.24377188e+01 3.24377188e+01 5.10018232e+01 5.10018232e+01 + 5.11924518e+01 5.11924518e+01 5.11924518e+01 6.05890820e+01 + 1.20639809e+02 1.20639809e+02 1.22442279e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570321e+02 4.25570321e+02 + 4.25570321e+02 4.72426118e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479602e-02 5.33708972e-01 1.04098633e+00 1.04098633e+00 + 1.53013410e+00 3.03841845e+00 3.03841845e+00 3.47842969e+00 + 4.63411690e+00 4.63411690e+00 4.63411690e+00 6.72118430e+00 + 6.72118430e+00 7.29843040e+00 1.09759490e+01 1.09759490e+01 + 1.09759490e+01 1.34352385e+01 1.34352385e+01 1.39916439e+01 + 1.39916439e+01 1.39916439e+01 1.39916439e+01 1.48746941e+01 + 2.36382454e+01 2.36382454e+01 2.36382454e+01 2.60168048e+01 + 2.60168048e+01 3.00458478e+01 3.24377188e+01 3.24377188e+01 + 3.24377188e+01 3.24377188e+01 5.10018232e+01 5.10018232e+01 + 5.11924518e+01 5.11924518e+01 5.11924518e+01 6.05890820e+01 + 1.20639809e+02 1.20639809e+02 1.22442279e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570321e+02 4.25570321e+02 + 4.25570321e+02 4.72426118e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193227e-01 1.60777733e+00 2.69936464e+00 2.69936464e+00 + 3.93061168e+00 6.88527403e+00 6.88527403e+00 8.20057912e+00 + 8.20057912e+00 8.20057912e+00 8.42866401e+00 1.46844236e+01 + 1.46844236e+01 1.72665791e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995797e+01 2.96995797e+01 3.50273223e+01 + 4.33419975e+01 4.33419975e+01 4.33419975e+01 6.06826459e+01 + 6.06826459e+01 7.15606124e+01 1.51166303e+02 1.70134326e+02 + 1.70134326e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309377e-01 -8.54845380e-02 6.92801093e-02 4.43193227e-01 + 4.43193227e-01 4.72582948e-01 1.41417986e+00 1.60777733e+00 + 1.60777733e+00 2.69936464e+00 2.69936464e+00 2.69936464e+00 + 3.47512915e+00 3.93061168e+00 3.93061168e+00 6.88527403e+00 + 6.88527403e+00 6.88527403e+00 7.85868057e+00 8.20057912e+00 + 8.20057912e+00 8.20057912e+00 8.20057912e+00 8.42866401e+00 + 8.42866401e+00 1.46844236e+01 1.46844236e+01 1.46844236e+01 + 1.70786867e+01 1.72665791e+01 1.72665791e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995797e+01 + 2.96995797e+01 2.96995797e+01 3.50273223e+01 3.50273223e+01 + 3.64124516e+01 4.33419975e+01 4.33419975e+01 4.33419975e+01 + 4.33419975e+01 6.06826459e+01 6.06826459e+01 6.06826459e+01 + 7.15606124e+01 7.15606124e+01 7.63347007e+01 1.51166303e+02 + 1.51166303e+02 1.55091509e+02 1.70134326e+02 1.70134326e+02 + 1.70134326e+02 3.03926889e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309377e-01 -8.54845380e-02 6.92801093e-02 4.43193227e-01 + 4.43193227e-01 4.72582948e-01 1.41417986e+00 1.60777733e+00 + 1.60777733e+00 2.69936464e+00 2.69936464e+00 2.69936464e+00 + 3.47512915e+00 3.93061168e+00 3.93061168e+00 6.88527403e+00 + 6.88527403e+00 6.88527403e+00 7.85868057e+00 8.20057912e+00 + 8.20057912e+00 8.20057912e+00 8.20057912e+00 8.42866401e+00 + 8.42866401e+00 1.46844236e+01 1.46844236e+01 1.46844236e+01 + 1.70786867e+01 1.72665791e+01 1.72665791e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995797e+01 + 2.96995797e+01 2.96995797e+01 3.50273223e+01 3.50273223e+01 + 3.64124516e+01 4.33419975e+01 4.33419975e+01 4.33419975e+01 + 4.33419975e+01 6.06826459e+01 6.06826459e+01 6.06826459e+01 + 7.15606124e+01 7.15606124e+01 7.63347007e+01 1.51166303e+02 + 1.51166303e+02 1.55091509e+02 1.70134326e+02 1.70134326e+02 + 1.70134326e+02 3.03926889e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309377e-01 -8.54845380e-02 6.92801093e-02 4.43193227e-01 + 4.43193227e-01 4.72582948e-01 1.41417986e+00 1.60777733e+00 + 1.60777733e+00 2.69936464e+00 2.69936464e+00 2.69936464e+00 + 3.47512915e+00 3.93061168e+00 3.93061168e+00 6.88527403e+00 + 6.88527403e+00 6.88527403e+00 7.85868057e+00 8.20057912e+00 + 8.20057912e+00 8.20057912e+00 8.20057912e+00 8.42866401e+00 + 8.42866401e+00 1.46844236e+01 1.46844236e+01 1.46844236e+01 + 1.70786867e+01 1.72665791e+01 1.72665791e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995797e+01 + 2.96995797e+01 2.96995797e+01 3.50273223e+01 3.50273223e+01 + 3.64124516e+01 4.33419975e+01 4.33419975e+01 4.33419975e+01 + 4.33419975e+01 6.06826459e+01 6.06826459e+01 6.06826459e+01 + 7.15606124e+01 7.15606124e+01 7.63347007e+01 1.51166303e+02 + 1.51166303e+02 1.55091509e+02 1.70134326e+02 1.70134326e+02 + 1.70134326e+02 3.03926889e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089750296898 Ecoul = 24.093765246117336 +cycle= 7 E= -74.3771322568516 delta_E= -6.13e-10 |g|= 2.39e-06 |ddm|= 1.92e-05 + CPU time for cycle= 7 114.48 sec, wall time 28.75 sec +diis-norm(errvec)=3.37544e-06 +diis-c [-3.00898135e-12 1.00832119e-07 -2.13410839e-05 2.29591993e-04 + -1.83760558e-03 1.20400774e-02 -1.36780121e-01 1.12636930e+00] +alpha HOMO (B1u) = -1.3307823438859 LUMO (Ag) = -0.149288922370143 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320110514 LUMO = -0.149288922370143 + mo_energy = [-2.14107711e+01 -2.07155320e+00 -1.49288922e-01 5.18457741e-02 + 5.18457741e-02 1.64401936e-01 4.97077199e-01 4.97077199e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616669e+00 1.43616669e+00 3.02439740e+00 3.02439740e+00 + 3.02439740e+00 3.34718400e+00 3.34718400e+00 3.67438902e+00 + 4.62953444e+00 4.62953444e+00 4.62953444e+00 4.62953444e+00 + 6.68365572e+00 6.68365572e+00 6.68365572e+00 7.16725942e+00 + 7.16725942e+00 1.00475089e+01 1.09575495e+01 1.09575495e+01 + 1.09575495e+01 1.09575495e+01 1.33769081e+01 1.33769081e+01 + 1.33769081e+01 1.39824673e+01 1.39824673e+01 1.39824673e+01 + 1.39824673e+01 1.39824673e+01 1.47659895e+01 1.47659895e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521070e+01 2.59521070e+01 2.59521070e+01 + 2.99667250e+01 2.99667250e+01 3.24145584e+01 3.24145584e+01 + 3.24145584e+01 3.24145584e+01 3.24145584e+01 5.09456424e+01 + 5.09456424e+01 5.09456424e+01 5.11483228e+01 5.11483228e+01 + 5.11483228e+01 5.11483228e+01 5.89607248e+01 6.05381503e+01 + 6.05381503e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635295e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993682e+03 + 3.48993682e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457741e-02 4.97077199e-01 1.03926119e+00 1.03926119e+00 + 1.43616669e+00 3.02439740e+00 3.02439740e+00 3.34718400e+00 + 4.62953444e+00 4.62953444e+00 4.62953444e+00 6.68365572e+00 + 6.68365572e+00 7.16725942e+00 1.09575495e+01 1.09575495e+01 + 1.09575495e+01 1.33769081e+01 1.33769081e+01 1.39824673e+01 + 1.39824673e+01 1.39824673e+01 1.39824673e+01 1.47659895e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521070e+01 + 2.59521070e+01 2.99667250e+01 3.24145584e+01 3.24145584e+01 + 3.24145584e+01 3.24145584e+01 5.09456424e+01 5.09456424e+01 + 5.11483228e+01 5.11483228e+01 5.11483228e+01 6.05381503e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993682e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457741e-02 4.97077199e-01 1.03926119e+00 1.03926119e+00 + 1.43616669e+00 3.02439740e+00 3.02439740e+00 3.34718400e+00 + 4.62953444e+00 4.62953444e+00 4.62953444e+00 6.68365572e+00 + 6.68365572e+00 7.16725942e+00 1.09575495e+01 1.09575495e+01 + 1.09575495e+01 1.33769081e+01 1.33769081e+01 1.39824673e+01 + 1.39824673e+01 1.39824673e+01 1.39824673e+01 1.47659895e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521070e+01 + 2.59521070e+01 2.99667250e+01 3.24145584e+01 3.24145584e+01 + 3.24145584e+01 3.24145584e+01 5.09456424e+01 5.09456424e+01 + 5.11483228e+01 5.11483228e+01 5.11483228e+01 6.05381503e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993682e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457741e-02 4.97077199e-01 1.03926119e+00 1.03926119e+00 + 1.43616669e+00 3.02439740e+00 3.02439740e+00 3.34718400e+00 + 4.62953444e+00 4.62953444e+00 4.62953444e+00 6.68365572e+00 + 6.68365572e+00 7.16725942e+00 1.09575495e+01 1.09575495e+01 + 1.09575495e+01 1.33769081e+01 1.33769081e+01 1.39824673e+01 + 1.39824673e+01 1.39824673e+01 1.39824673e+01 1.47659895e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521070e+01 + 2.59521070e+01 2.99667250e+01 3.24145584e+01 3.24145584e+01 + 3.24145584e+01 3.24145584e+01 5.09456424e+01 5.09456424e+01 + 5.11483228e+01 5.11483228e+01 5.11483228e+01 6.05381503e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993682e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956864e-01 1.58740095e+00 2.69535294e+00 2.69535294e+00 + 3.87273698e+00 6.86573843e+00 6.86573843e+00 8.19387648e+00 + 8.19387648e+00 8.19387648e+00 8.34068136e+00 1.46442492e+01 + 1.46442492e+01 1.71754207e+01 1.91534451e+01 1.91534451e+01 + 1.91534451e+01 2.96477903e+01 2.96477903e+01 3.49540931e+01 + 4.33066546e+01 4.33066546e+01 4.33066546e+01 6.06347387e+01 + 6.06347387e+01 7.15123694e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484050e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.3307823438859 LUMO = -0.100132012885152 + mo_energy = [-1.33078234e+00 -1.00132013e-01 3.88805967e-02 4.06712726e-01 + 4.40956864e-01 4.40956864e-01 1.31414636e+00 1.58740095e+00 + 1.58740095e+00 2.69535294e+00 2.69535294e+00 2.69535294e+00 + 3.36091109e+00 3.87273698e+00 3.87273698e+00 6.86573843e+00 + 6.86573843e+00 6.86573843e+00 7.75091821e+00 8.19387648e+00 + 8.19387648e+00 8.19387648e+00 8.19387648e+00 8.34068136e+00 + 8.34068136e+00 1.46442492e+01 1.46442492e+01 1.46442492e+01 + 1.69904663e+01 1.71754207e+01 1.71754207e+01 1.91534451e+01 + 1.91534451e+01 1.91534451e+01 1.91534451e+01 2.96477903e+01 + 2.96477903e+01 2.96477903e+01 3.49540931e+01 3.49540931e+01 + 3.63499273e+01 4.33066546e+01 4.33066546e+01 4.33066546e+01 + 4.33066546e+01 6.06347387e+01 6.06347387e+01 6.06347387e+01 + 7.15123694e+01 7.15123694e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484050e+02 6.41484050e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078234388608 LUMO = -0.100132012885299 + mo_energy = [-1.33078234e+00 -1.00132013e-01 3.88805967e-02 4.06712726e-01 + 4.40956864e-01 4.40956864e-01 1.31414636e+00 1.58740095e+00 + 1.58740095e+00 2.69535294e+00 2.69535294e+00 2.69535294e+00 + 3.36091109e+00 3.87273698e+00 3.87273698e+00 6.86573843e+00 + 6.86573843e+00 6.86573843e+00 7.75091821e+00 8.19387648e+00 + 8.19387648e+00 8.19387648e+00 8.19387648e+00 8.34068136e+00 + 8.34068136e+00 1.46442492e+01 1.46442492e+01 1.46442492e+01 + 1.69904663e+01 1.71754207e+01 1.71754207e+01 1.91534451e+01 + 1.91534451e+01 1.91534451e+01 1.91534451e+01 2.96477903e+01 + 2.96477903e+01 2.96477903e+01 3.49540931e+01 3.49540931e+01 + 3.63499273e+01 4.33066546e+01 4.33066546e+01 4.33066546e+01 + 4.33066546e+01 6.06347387e+01 6.06347387e+01 6.06347387e+01 + 7.15123694e+01 7.15123694e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484050e+02 6.41484050e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.3307823438862 LUMO = -0.100132012885056 + mo_energy = [-1.33078234e+00 -1.00132013e-01 3.88805967e-02 4.06712726e-01 + 4.40956864e-01 4.40956864e-01 1.31414636e+00 1.58740095e+00 + 1.58740095e+00 2.69535294e+00 2.69535294e+00 2.69535294e+00 + 3.36091109e+00 3.87273698e+00 3.87273698e+00 6.86573843e+00 + 6.86573843e+00 6.86573843e+00 7.75091821e+00 8.19387648e+00 + 8.19387648e+00 8.19387648e+00 8.19387648e+00 8.34068136e+00 + 8.34068136e+00 1.46442492e+01 1.46442492e+01 1.46442492e+01 + 1.69904663e+01 1.71754207e+01 1.71754207e+01 1.91534451e+01 + 1.91534451e+01 1.91534451e+01 1.91534451e+01 2.96477903e+01 + 2.96477903e+01 2.96477903e+01 3.49540931e+01 3.49540931e+01 + 3.63499273e+01 4.33066546e+01 4.33066546e+01 4.33066546e+01 + 4.33066546e+01 6.06347387e+01 6.06347387e+01 6.06347387e+01 + 7.15123694e+01 7.15123694e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484050e+02 6.41484050e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.5306616123398 LUMO = -0.13631808097601 + mo_energy = [-2.12780322e+01 -1.53066161e+00 -1.36318081e-01 5.69479691e-02 + 5.69479691e-02 1.94585054e-01 5.33708960e-01 5.33708960e-01 + 1.04098632e+00 1.04098632e+00 1.04098632e+00 1.17931172e+00 + 1.53013395e+00 1.53013395e+00 3.03841838e+00 3.03841838e+00 + 3.03841838e+00 3.47842947e+00 3.47842947e+00 3.77478059e+00 + 4.63411683e+00 4.63411683e+00 4.63411683e+00 4.63411683e+00 + 6.72118415e+00 6.72118415e+00 6.72118415e+00 7.29843011e+00 + 7.29843011e+00 1.01471235e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352383e+01 1.34352383e+01 + 1.34352383e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746937e+01 1.48746937e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113640e+01 2.60168044e+01 2.60168044e+01 2.60168044e+01 + 3.00458472e+01 3.00458472e+01 3.24377186e+01 3.24377186e+01 + 3.24377186e+01 3.24377186e+01 3.24377186e+01 5.10018226e+01 + 5.10018226e+01 5.10018226e+01 5.11924513e+01 5.11924513e+01 + 5.11924513e+01 5.11924513e+01 5.90063824e+01 6.05890813e+01 + 6.05890813e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639870e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878492e+02 + 9.04878492e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479691e-02 5.33708960e-01 1.04098632e+00 1.04098632e+00 + 1.53013395e+00 3.03841838e+00 3.03841838e+00 3.47842947e+00 + 4.63411683e+00 4.63411683e+00 4.63411683e+00 6.72118415e+00 + 6.72118415e+00 7.29843011e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352383e+01 1.34352383e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746937e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168044e+01 + 2.60168044e+01 3.00458472e+01 3.24377186e+01 3.24377186e+01 + 3.24377186e+01 3.24377186e+01 5.10018226e+01 5.10018226e+01 + 5.11924513e+01 5.11924513e+01 5.11924513e+01 6.05890813e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878492e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479691e-02 5.33708960e-01 1.04098632e+00 1.04098632e+00 + 1.53013395e+00 3.03841838e+00 3.03841838e+00 3.47842947e+00 + 4.63411683e+00 4.63411683e+00 4.63411683e+00 6.72118415e+00 + 6.72118415e+00 7.29843011e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352383e+01 1.34352383e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746937e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168044e+01 + 2.60168044e+01 3.00458472e+01 3.24377186e+01 3.24377186e+01 + 3.24377186e+01 3.24377186e+01 5.10018226e+01 5.10018226e+01 + 5.11924513e+01 5.11924513e+01 5.11924513e+01 6.05890813e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878492e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479691e-02 5.33708960e-01 1.04098632e+00 1.04098632e+00 + 1.53013395e+00 3.03841838e+00 3.03841838e+00 3.47842947e+00 + 4.63411683e+00 4.63411683e+00 4.63411683e+00 6.72118415e+00 + 6.72118415e+00 7.29843011e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352383e+01 1.34352383e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746937e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168044e+01 + 2.60168044e+01 3.00458472e+01 3.24377186e+01 3.24377186e+01 + 3.24377186e+01 3.24377186e+01 5.10018226e+01 5.10018226e+01 + 5.11924513e+01 5.11924513e+01 5.11924513e+01 6.05890813e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878492e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193226e-01 1.60777728e+00 2.69936459e+00 2.69936459e+00 + 3.93061152e+00 6.88527390e+00 6.88527390e+00 8.20057902e+00 + 8.20057902e+00 8.20057902e+00 8.42866379e+00 1.46844234e+01 + 1.46844234e+01 1.72665787e+01 1.91745445e+01 1.91745445e+01 + 1.91745445e+01 2.96995794e+01 2.96995794e+01 3.50273217e+01 + 4.33419972e+01 4.33419972e+01 4.33419972e+01 6.06826453e+01 + 6.06826453e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309638e-01 -8.54845690e-02 6.92800506e-02 4.43193226e-01 + 4.43193226e-01 4.72582861e-01 1.41417970e+00 1.60777728e+00 + 1.60777728e+00 2.69936459e+00 2.69936459e+00 2.69936459e+00 + 3.47512885e+00 3.93061152e+00 3.93061152e+00 6.88527390e+00 + 6.88527390e+00 6.88527390e+00 7.85868022e+00 8.20057902e+00 + 8.20057902e+00 8.20057902e+00 8.20057902e+00 8.42866379e+00 + 8.42866379e+00 1.46844234e+01 1.46844234e+01 1.46844234e+01 + 1.70786862e+01 1.72665787e+01 1.72665787e+01 1.91745445e+01 + 1.91745445e+01 1.91745445e+01 1.91745445e+01 2.96995794e+01 + 2.96995794e+01 2.96995794e+01 3.50273217e+01 3.50273217e+01 + 3.64124510e+01 4.33419972e+01 4.33419972e+01 4.33419972e+01 + 4.33419972e+01 6.06826453e+01 6.06826453e+01 6.06826453e+01 + 7.15606117e+01 7.15606117e+01 7.63347000e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309638e-01 -8.54845690e-02 6.92800506e-02 4.43193226e-01 + 4.43193226e-01 4.72582861e-01 1.41417970e+00 1.60777728e+00 + 1.60777728e+00 2.69936459e+00 2.69936459e+00 2.69936459e+00 + 3.47512885e+00 3.93061152e+00 3.93061152e+00 6.88527390e+00 + 6.88527390e+00 6.88527390e+00 7.85868022e+00 8.20057902e+00 + 8.20057902e+00 8.20057902e+00 8.20057902e+00 8.42866379e+00 + 8.42866379e+00 1.46844234e+01 1.46844234e+01 1.46844234e+01 + 1.70786862e+01 1.72665787e+01 1.72665787e+01 1.91745445e+01 + 1.91745445e+01 1.91745445e+01 1.91745445e+01 2.96995794e+01 + 2.96995794e+01 2.96995794e+01 3.50273217e+01 3.50273217e+01 + 3.64124510e+01 4.33419972e+01 4.33419972e+01 4.33419972e+01 + 4.33419972e+01 6.06826453e+01 6.06826453e+01 6.06826453e+01 + 7.15606117e+01 7.15606117e+01 7.63347000e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309638e-01 -8.54845690e-02 6.92800506e-02 4.43193226e-01 + 4.43193226e-01 4.72582861e-01 1.41417970e+00 1.60777728e+00 + 1.60777728e+00 2.69936459e+00 2.69936459e+00 2.69936459e+00 + 3.47512885e+00 3.93061152e+00 3.93061152e+00 6.88527390e+00 + 6.88527390e+00 6.88527390e+00 7.85868022e+00 8.20057902e+00 + 8.20057902e+00 8.20057902e+00 8.20057902e+00 8.42866379e+00 + 8.42866379e+00 1.46844234e+01 1.46844234e+01 1.46844234e+01 + 1.70786862e+01 1.72665787e+01 1.72665787e+01 1.91745445e+01 + 1.91745445e+01 1.91745445e+01 1.91745445e+01 2.96995794e+01 + 2.96995794e+01 2.96995794e+01 3.50273217e+01 3.50273217e+01 + 3.64124510e+01 4.33419972e+01 4.33419972e+01 4.33419972e+01 + 4.33419972e+01 6.06826453e+01 6.06826453e+01 6.06826453e+01 + 7.15606117e+01 7.15606117e+01 7.63347000e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089979125599 Ecoul = 24.09376753440209 +cycle= 8 E= -74.3771322568539 delta_E= -2.26e-12 |g|= 2.08e-07 |ddm|= 8.76e-07 + CPU time for cycle= 8 114.64 sec, wall time 28.79 sec +diis-norm(errvec)=2.93956e-07 +diis-c [-6.47678740e-15 1.13922829e-07 2.10065612e-06 -2.43103256e-05 + 2.00950569e-04 -1.28738765e-03 1.71103043e-02 -1.90805438e-01 + 1.17480367e+00] +alpha HOMO (B1u) = -1.33078226104074 LUMO (Ag) = -0.149288915906084 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320608385 LUMO = -0.149288915906084 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457812e-02 + 5.18457812e-02 1.64401943e-01 4.97077218e-01 4.97077218e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457812e-02 4.97077218e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457812e-02 4.97077218e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457812e-02 4.97077218e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573847e+00 6.86573847e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226104074 LUMO = -0.100132008530191 + mo_energy = [-1.33078226e+00 -1.00132009e-01 3.88806052e-02 4.06712746e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573847e+00 + 6.86573847e+00 6.86573847e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226104104 LUMO = -0.100132008530468 + mo_energy = [-1.33078226e+00 -1.00132009e-01 3.88806052e-02 4.06712746e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573847e+00 + 6.86573847e+00 6.86573847e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226104129 LUMO = -0.100132008530293 + mo_energy = [-1.33078226e+00 -1.00132009e-01 3.88806052e-02 4.06712746e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573847e+00 + 6.86573847e+00 6.86573847e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066158076474 LUMO = -0.136318078738069 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118420e+00 6.72118420e+00 6.72118420e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118420e+00 + 6.72118420e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118420e+00 + 6.72118420e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118420e+00 + 6.72118420e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845669e-02 6.92800558e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845669e-02 6.92800558e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845669e-02 6.92800558e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089978402232 Ecoul = 24.093767527168396 +cycle= 9 E= -74.3771322568539 delta_E= -2.84e-14 |g|= 6.94e-09 |ddm|= 1.13e-07 + CPU time for cycle= 9 114.64 sec, wall time 28.79 sec +diis-norm(errvec)=9.81254e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.85083131e-15 5.87457989e-01 9.35279929e-07 -1.13946242e-05 + 9.78690804e-05 -6.31556269e-04 7.81201785e-03 -8.11272762e-02 + 4.86401416e-01] +alpha HOMO (B2u) = -1.33078225874192 LUMO (Ag) = -0.149288915189377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320348341 LUMO = -0.149288915189377 + mo_energy = [-2.14107710e+01 -2.07155320e+00 -1.49288915e-01 5.18457816e-02 + 5.18457816e-02 1.64401944e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365578e+00 6.68365578e+00 6.68365578e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364570e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457816e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365578e+00 + 6.68365578e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457816e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365578e+00 + 6.68365578e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457816e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365578e+00 + 6.68365578e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740098e+00 2.69535296e+00 2.69535296e+00 + 3.87273703e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068144e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078225874275 LUMO = -0.100132008094886 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806058e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740098e+00 + 1.58740098e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273703e+00 3.87273703e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068144e+00 + 8.34068144e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961884e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078225874192 LUMO = -0.100132008095257 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806058e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740098e+00 + 1.58740098e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273703e+00 3.87273703e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068144e+00 + 8.34068144e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961884e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078225874235 LUMO = -0.10013200809525 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806058e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740098e+00 + 1.58740098e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273703e+00 3.87273703e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068144e+00 + 8.34068144e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961884e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157484561 LUMO = -0.136318078490458 + mo_energy = [-2.12780321e+01 -1.53066157e+00 -1.36318078e-01 5.69479736e-02 + 5.69479736e-02 1.94585062e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478064e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924515e+01 5.11924515e+01 + 5.11924515e+01 5.11924515e+01 5.90063825e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479736e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924515e+01 5.11924515e+01 5.11924515e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479736e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924515e+01 5.11924515e+01 5.11924515e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479736e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924515e+01 5.11924515e+01 5.11924515e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309573e-01 -8.54845666e-02 6.92800565e-02 4.43193231e-01 + 4.43193231e-01 4.72582876e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309573e-01 -8.54845666e-02 6.92800565e-02 4.43193231e-01 + 4.43193231e-01 4.72582876e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309573e-01 -8.54845666e-02 6.92800565e-02 4.43193231e-01 + 4.43193231e-01 4.72582876e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977545872 Ecoul = 24.09376751860478 +cycle= 10 E= -74.3771322568539 delta_E= -1.42e-14 |g|= 4.87e-09 |ddm|= 3.42e-09 + CPU time for cycle= 10 114.47 sec, wall time 28.75 sec +diis-norm(errvec)=6.89364e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.56167247e-15 3.65216021e-01 3.65404210e-01 -2.03335698e-06 + 2.92404060e-05 -2.17478017e-04 3.55625364e-03 -4.49453744e-02 + 3.10959160e-01] +alpha HOMO (B2u) = -1.33078226007597 LUMO (Ag) = -0.149288915334341 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320511782 LUMO = -0.149288915334341 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288915e-01 5.18457816e-02 + 5.18457816e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365578e+00 6.68365578e+00 6.68365578e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364570e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457816e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365578e+00 + 6.68365578e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457816e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365578e+00 + 6.68365578e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457816e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365578e+00 + 6.68365578e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740098e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068144e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226007607 LUMO = -0.100132008164612 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806057e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740098e+00 + 1.58740098e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068144e+00 + 8.34068144e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961884e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226007597 LUMO = -0.100132008165517 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806057e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740098e+00 + 1.58740098e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068144e+00 + 8.34068144e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961884e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226007636 LUMO = -0.100132008164167 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806057e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740098e+00 + 1.58740098e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068144e+00 + 8.34068144e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961884e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157582934 LUMO = -0.136318078533979 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585062e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478064e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309574e-01 -8.54845667e-02 6.92800563e-02 4.43193231e-01 + 4.43193231e-01 4.72582876e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309574e-01 -8.54845667e-02 6.92800563e-02 4.43193231e-01 + 4.43193231e-01 4.72582876e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309574e-01 -8.54845667e-02 6.92800563e-02 4.43193231e-01 + 4.43193231e-01 4.72582876e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977776245 Ecoul = 24.093767520908525 +cycle= 11 E= -74.3771322568539 delta_E= 1.42e-14 |g|= 3.61e-09 |ddm|= 9.33e-10 + CPU time for cycle= 11 114.40 sec, wall time 28.73 sec +diis-norm(errvec)=5.09898e-09 +Linear dependence found in DIIS error vectors. +diis-c [-7.37251646e-17 3.30208338e-01 3.39789986e-01 3.38308183e-01 + 1.12629224e-07 -4.09949262e-06 7.64045788e-05 -3.48330538e-04 + -8.03059317e-03] +alpha HOMO (B1u) = -1.33078226262358 LUMO (Ag) = -0.149288915530826 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320876994 LUMO = -0.149288915530826 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226262358 LUMO = -0.100132008216098 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226262442 LUMO = -0.100132008216569 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226262372 LUMO = -0.100132008217283 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157776356 LUMO = -0.13631807862553 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309576e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309576e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309576e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089978006156 Ecoul = 24.093767523207614 +cycle= 12 E= -74.3771322568539 delta_E= -1.42e-14 |g|= 6.61e-10 |ddm|= 1.43e-09 + CPU time for cycle= 12 114.33 sec, wall time 28.71 sec +diis-norm(errvec)=9.34451e-10 +Linear dependence found in DIIS error vectors. +diis-c [-7.22538267e-17 2.48184862e-01 2.53519654e-01 2.52585985e-01 + 2.54021647e-01 -2.39420768e-06 4.17934435e-05 -1.61556549e-05 + -8.33539044e-03] +alpha HOMO (B1u) = -1.33078226268168 LUMO (Ag) = -0.149288915534271 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320888209 LUMO = -0.149288915534271 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226268168 LUMO = -0.10013200821722 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226268178 LUMO = -0.100132008217124 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.3307822626822 LUMO = -0.100132008216896 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157775814 LUMO = -0.136318078626063 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309576e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309576e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309576e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.4708997800901 Ecoul = 24.093767523236146 +cycle= 13 E= -74.3771322568539 delta_E= 0 |g|= 5.06e-10 |ddm|= 1.44e-10 + CPU time for cycle= 13 114.40 sec, wall time 28.73 sec +diis-norm(errvec)=7.15857e-10 +Linear dependence found in DIIS error vectors. +diis-c [-9.55773187e-16 1.97279249e-01 2.01700086e-01 2.00965256e-01 + 2.02159602e-01 2.02214840e-01 1.66589831e-05 -1.27850322e-04 + -4.20784104e-03] +alpha HOMO (B2u) = -1.3307822626059 LUMO (Ag) = -0.149288915532318 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320881511 LUMO = -0.149288915532318 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226260614 LUMO = -0.100132008216055 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.3307822626059 LUMO = -0.100132008215165 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226260619 LUMO = -0.100132008216763 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157792498 LUMO = -0.136318078635223 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309576e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309576e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309576e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977989944 Ecoul = 24.093767523045493 +cycle= 14 E= -74.3771322568539 delta_E= 0 |g|= 6.15e-10 |ddm|= 2.17e-10 + CPU time for cycle= 14 114.66 sec, wall time 28.80 sec +diis-norm(errvec)=8.69127e-10 +Linear dependence found in DIIS error vectors. +diis-c [-6.83234755e-17 1.64709744e-01 1.67649087e-01 1.67282446e-01 + 1.68572716e-01 1.68622344e-01 1.68690623e-01 1.69873636e-04 + -5.69683456e-03] +alpha HOMO (B1u) = -1.3307822627054 LUMO (Ag) = -0.149288915543265 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320895139 LUMO = -0.149288915543265 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.3307822627054 LUMO = -0.100132008218129 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226270575 LUMO = -0.100132008217916 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226270631 LUMO = -0.100132008218449 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157802998 LUMO = -0.136318078639523 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.4708997799143 Ecoul = 24.09376752306035 +cycle= 15 E= -74.377132256854 delta_E= -1.42e-14 |g|= 5.61e-10 |ddm|= 9.74e-11 + CPU time for cycle= 15 114.92 sec, wall time 28.86 sec +diis-norm(errvec)=7.93192e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 1.83609341e-16 1.41976226e-01 1.42925470e-01 1.42807416e-01 + 1.43913511e-01 1.43947140e-01 1.43971542e-01 1.43985882e-01 + -3.52718679e-03] +alpha HOMO (B3u) = -1.33078226267483 LUMO (Ag) = -0.149288915543828 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320894168 LUMO = -0.149288915543828 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226267491 LUMO = -0.100132008218181 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226267517 LUMO = -0.100132008217701 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226267483 LUMO = -0.100132008218516 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157796487 LUMO = -0.136318078637277 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977987918 Ecoul = 24.093767523025235 +cycle= 16 E= -74.3771322568539 delta_E= 1.42e-14 |g|= 5.01e-10 |ddm|= 4.64e-11 + CPU time for cycle= 16 114.44 sec, wall time 28.74 sec +diis-norm(errvec)=7.08449e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226271304 LUMO (Ag) = -0.149288915545228 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320892446 LUMO = -0.149288915545228 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226271341 LUMO = -0.10013200821891 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226271363 LUMO = -0.100132008219505 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226271304 LUMO = -0.100132008218985 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157791725 LUMO = -0.136318078635753 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977986028 Ecoul = 24.093767523006328 +cycle= 17 E= -74.3771322568539 delta_E= 0 |g|= 4.59e-10 |ddm|= 9.75e-11 + CPU time for cycle= 17 114.03 sec, wall time 28.64 sec +diis-norm(errvec)=6.49513e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226277601 LUMO (Ag) = -0.149288915548622 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320904154 LUMO = -0.149288915548622 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226277606 LUMO = -0.100132008219791 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226277601 LUMO = -0.100132008219617 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.3307822627761 LUMO = -0.100132008219943 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157788243 LUMO = -0.136318078634184 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994037 Ecoul = 24.093767523086456 +cycle= 18 E= -74.3771322568539 delta_E= 2.84e-14 |g|= 2.98e-10 |ddm|= 1.01e-10 + CPU time for cycle= 18 114.41 sec, wall time 28.73 sec +diis-norm(errvec)=4.20884e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274302 LUMO (Ag) = -0.149288915547054 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320903917 LUMO = -0.149288915547054 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274309 LUMO = -0.100132008218574 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274302 LUMO = -0.100132008218701 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274331 LUMO = -0.100132008218724 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157779234 LUMO = -0.136318078630555 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977990711 Ecoul = 24.09376752305316 +cycle= 19 E= -74.377132256854 delta_E= -4.26e-14 |g|= 1.97e-10 |ddm|= 5.2e-11 + CPU time for cycle= 19 114.29 sec, wall time 28.71 sec +diis-norm(errvec)=2.79022e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226272517 LUMO (Ag) = -0.149288915547348 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320905187 LUMO = -0.149288915547348 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226272601 LUMO = -0.100132008219346 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226272517 LUMO = -0.1001320082183 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226272547 LUMO = -0.100132008218884 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157774828 LUMO = -0.136318078628471 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977988307 Ecoul = 24.093767523029108 +cycle= 20 E= -74.377132256854 delta_E= -1.42e-14 |g|= 1.35e-10 |ddm|= 6.95e-11 + CPU time for cycle= 20 114.43 sec, wall time 28.73 sec +diis-norm(errvec)=1.91447e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226272884 LUMO (Ag) = -0.149288915547459 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320905969 LUMO = -0.149288915547459 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226272918 LUMO = -0.100132008219186 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226272885 LUMO = -0.100132008218822 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226272884 LUMO = -0.100132008219315 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157774579 LUMO = -0.136318078628394 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977988396 Ecoul = 24.093767523029996 +cycle= 21 E= -74.377132256854 delta_E= 0 |g|= 1.24e-10 |ddm|= 3.35e-11 + CPU time for cycle= 21 114.69 sec, wall time 28.81 sec +diis-norm(errvec)=1.74873e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226273122 LUMO (Ag) = -0.149288915548233 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532090659 LUMO = -0.149288915548233 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003523e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226273122 LUMO = -0.100132008219163 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226273164 LUMO = -0.100132008218145 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226273149 LUMO = -0.1001320082192 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157774539 LUMO = -0.136318078629018 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977988401 Ecoul = 24.093767523030053 +cycle= 22 E= -74.377132256854 delta_E= 1.42e-14 |g|= 1.17e-10 |ddm|= 4.59e-11 + CPU time for cycle= 22 114.39 sec, wall time 28.74 sec +diis-norm(errvec)=1.6609e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226273512 LUMO (Ag) = -0.149288915548551 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320907376 LUMO = -0.149288915548551 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226273583 LUMO = -0.100132008218459 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226273512 LUMO = -0.100132008219007 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226273553 LUMO = -0.100132008218136 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157773423 LUMO = -0.136318078628521 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977989013 Ecoul = 24.093767523036192 +cycle= 23 E= -74.3771322568539 delta_E= 1.42e-14 |g|= 9.93e-11 |ddm|= 3.22e-11 + CPU time for cycle= 23 114.61 sec, wall time 28.79 sec +diis-norm(errvec)=1.40382e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226273949 LUMO (Ag) = -0.149288915548301 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320908016 LUMO = -0.149288915548301 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226273957 LUMO = -0.10013200821965 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226273949 LUMO = -0.100132008218544 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226273969 LUMO = -0.100132008218363 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157772271 LUMO = -0.136318078627815 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977990063 Ecoul = 24.093767523046672 +cycle= 24 E= -74.377132256854 delta_E= -2.84e-14 |g|= 8e-11 |ddm|= 1.42e-11 + CPU time for cycle= 24 114.40 sec, wall time 28.74 sec +diis-norm(errvec)=1.13112e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274302 LUMO (Ag) = -0.149288915548976 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320908597 LUMO = -0.149288915548976 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274302 LUMO = -0.100132008218707 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274307 LUMO = -0.100132008219282 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274307 LUMO = -0.10013200821885 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157771167 LUMO = -0.136318078627024 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977990942 Ecoul = 24.093767523055444 +cycle= 25 E= -74.377132256854 delta_E= 0 |g|= 6.44e-11 |ddm|= 6.01e-11 + CPU time for cycle= 25 114.17 sec, wall time 28.68 sec +diis-norm(errvec)=9.10357e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274443 LUMO (Ag) = -0.149288915549166 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320909144 LUMO = -0.149288915549166 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274443 LUMO = -0.100132008217928 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274458 LUMO = -0.100132008219423 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274463 LUMO = -0.100132008218568 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.5306615777016 LUMO = -0.13631807862635 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977991484 Ecoul = 24.093767523060865 +cycle= 26 E= -74.377132256854 delta_E= -1.42e-14 |g|= 4.93e-11 |ddm|= 4.22e-11 + CPU time for cycle= 26 114.79 sec, wall time 28.84 sec +diis-norm(errvec)=6.96645e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274658 LUMO (Ag) = -0.149288915548494 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320909536 LUMO = -0.149288915548494 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274689 LUMO = -0.100132008218769 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274671 LUMO = -0.100132008218729 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274658 LUMO = -0.100132008219353 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.5306615776964 LUMO = -0.136318078626575 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977992161 Ecoul = 24.09376752306764 +cycle= 27 E= -74.377132256854 delta_E= 1.42e-14 |g|= 4.11e-11 |ddm|= 1.36e-11 + CPU time for cycle= 27 114.71 sec, wall time 28.81 sec +diis-norm(errvec)=5.81919e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274759 LUMO (Ag) = -0.149288915548568 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320909765 LUMO = -0.149288915548568 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274785 LUMO = -0.100132008219411 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274807 LUMO = -0.100132008219247 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274759 LUMO = -0.100132008218793 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157769213 LUMO = -0.136318078625953 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977992583 Ecoul = 24.093767523071914 +cycle= 28 E= -74.3771322568539 delta_E= 5.68e-14 |g|= 3.47e-11 |ddm|= 3.79e-11 + CPU time for cycle= 28 113.80 sec, wall time 28.59 sec +diis-norm(errvec)=4.91051e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274748 LUMO (Ag) = -0.14928891554838 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532090989 LUMO = -0.14928891554838 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274784 LUMO = -0.100132008218607 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.3307822627481 LUMO = -0.100132008219721 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274748 LUMO = -0.100132008219421 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157768859 LUMO = -0.136318078625889 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977992809 Ecoul = 24.09376752307415 +cycle= 29 E= -74.3771322568539 delta_E= -2.84e-14 |g|= 3.27e-11 |ddm|= 3.65e-11 + CPU time for cycle= 29 114.45 sec, wall time 28.75 sec +diis-norm(errvec)=4.62295e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274805 LUMO (Ag) = -0.149288915548478 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320909957 LUMO = -0.149288915548478 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274805 LUMO = -0.100132008218809 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274809 LUMO = -0.100132008218798 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274843 LUMO = -0.100132008219667 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157768515 LUMO = -0.136318078626334 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.4708997799303 Ecoul = 24.093767523076384 +cycle= 30 E= -74.3771322568539 delta_E= 1.42e-14 |g|= 3.05e-11 |ddm|= 4.75e-11 + CPU time for cycle= 30 114.66 sec, wall time 28.80 sec +diis-norm(errvec)=4.30569e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274816 LUMO (Ag) = -0.149288915549166 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910036 LUMO = -0.149288915549166 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274888 LUMO = -0.100132008218014 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.3307822627491 LUMO = -0.100132008219016 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274816 LUMO = -0.100132008218916 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157768253 LUMO = -0.136318078626148 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977993119 Ecoul = 24.093767523077283 +cycle= 31 E= -74.3771322568539 delta_E= 1.42e-14 |g|= 2.37e-11 |ddm|= 3.79e-11 + CPU time for cycle= 31 113.88 sec, wall time 28.61 sec +diis-norm(errvec)=3.35154e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274919 LUMO (Ag) = -0.149288915548508 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910129 LUMO = -0.149288915548508 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274919 LUMO = -0.100132008218948 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274928 LUMO = -0.100132008218064 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274924 LUMO = -0.100132008218883 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157767958 LUMO = -0.13631807862574 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977993413 Ecoul = 24.093767523080203 +cycle= 32 E= -74.3771322568539 delta_E= -1.42e-14 |g|= 2.24e-11 |ddm|= 1.47e-11 + CPU time for cycle= 32 114.36 sec, wall time 28.73 sec +diis-norm(errvec)=3.18617e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274876 LUMO (Ag) = -0.149288915549197 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091015 LUMO = -0.149288915549197 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274937 LUMO = -0.10013200821901 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274923 LUMO = -0.100132008219202 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274876 LUMO = -0.100132008218476 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157767785 LUMO = -0.136318078625734 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977993389 Ecoul = 24.093767523079972 +cycle= 33 E= -74.3771322568539 delta_E= 1.42e-14 |g|= 2.33e-11 |ddm|= 6.61e-11 + CPU time for cycle= 33 113.92 sec, wall time 28.62 sec +diis-norm(errvec)=3.29689e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274893 LUMO (Ag) = -0.149288915548753 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910201 LUMO = -0.149288915548753 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274959 LUMO = -0.100132008218617 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274928 LUMO = -0.100132008218728 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274893 LUMO = -0.10013200821892 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157767566 LUMO = -0.136318078625688 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977993542 Ecoul = 24.093767523081517 +cycle= 34 E= -74.3771322568539 delta_E= 0 |g|= 1.79e-11 |ddm|= 2.04e-11 + CPU time for cycle= 34 114.56 sec, wall time 28.78 sec +diis-norm(errvec)=2.49857e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274885 LUMO (Ag) = -0.149288915548161 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910257 LUMO = -0.149288915548161 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274915 LUMO = -0.100132008219125 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274885 LUMO = -0.100132008219219 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274931 LUMO = -0.100132008219147 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.5306615776743 LUMO = -0.136318078625513 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977993652 Ecoul = 24.09376752308257 +cycle= 35 E= -74.3771322568539 delta_E= -2.84e-14 |g|= 1.43e-11 |ddm|= 5.01e-11 + CPU time for cycle= 35 114.44 sec, wall time 28.75 sec +diis-norm(errvec)=2.01954e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274938 LUMO (Ag) = -0.149288915549246 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910269 LUMO = -0.149288915549246 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274951 LUMO = -0.100132008218727 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274938 LUMO = -0.10013200821935 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275014 LUMO = -0.100132008218876 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157767318 LUMO = -0.136318078625682 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977993781 Ecoul = 24.093767523083862 +cycle= 36 E= -74.3771322568539 delta_E= 0 |g|= 2.24e-11 |ddm|= 6.21e-11 + CPU time for cycle= 36 114.18 sec, wall time 28.68 sec +diis-norm(errvec)=3.16126e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274915 LUMO (Ag) = -0.149288915548779 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910259 LUMO = -0.149288915548779 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274971 LUMO = -0.100132008218345 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274961 LUMO = -0.1001320082192 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274915 LUMO = -0.100132008219036 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157767226 LUMO = -0.136318078625224 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977993788 Ecoul = 24.093767523083944 +cycle= 37 E= -74.3771322568539 delta_E= 0 |g|= 2e-11 |ddm|= 4.65e-11 + CPU time for cycle= 37 114.49 sec, wall time 28.76 sec +diis-norm(errvec)=2.82139e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274939 LUMO (Ag) = -0.149288915549247 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910293 LUMO = -0.149288915549247 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274974 LUMO = -0.100132008219059 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274943 LUMO = -0.100132008218298 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274939 LUMO = -0.100132008218904 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157767186 LUMO = -0.136318078625448 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977993835 Ecoul = 24.09376752308441 +cycle= 38 E= -74.3771322568539 delta_E= 0 |g|= 9.79e-12 |ddm|= 1.95e-11 + CPU time for cycle= 38 114.20 sec, wall time 28.69 sec +diis-norm(errvec)=1.37063e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274955 LUMO (Ag) = -0.149288915548801 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910285 LUMO = -0.149288915548801 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274997 LUMO = -0.100132008218687 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.3307822627502 LUMO = -0.100132008218737 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274955 LUMO = -0.100132008219103 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157767139 LUMO = -0.136318078624763 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994025 Ecoul = 24.093767523086285 +cycle= 39 E= -74.377132256854 delta_E= -2.84e-14 |g|= 1.29e-11 |ddm|= 3.7e-11 + CPU time for cycle= 39 114.48 sec, wall time 28.76 sec +diis-norm(errvec)=1.81967e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274988 LUMO (Ag) = -0.149288915548925 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910307 LUMO = -0.149288915548925 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274988 LUMO = -0.100132008219438 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275024 LUMO = -0.100132008218596 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275009 LUMO = -0.100132008218565 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157767056 LUMO = -0.136318078625444 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994185 Ecoul = 24.093767523087884 +cycle= 40 E= -74.377132256854 delta_E= 0 |g|= 1.14e-11 |ddm|= 3.39e-11 + CPU time for cycle= 40 114.36 sec, wall time 28.73 sec +diis-norm(errvec)=1.61097e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274958 LUMO (Ag) = -0.149288915548697 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910349 LUMO = -0.149288915548697 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274958 LUMO = -0.100132008219217 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274968 LUMO = -0.100132008219053 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274995 LUMO = -0.100132008218487 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157767002 LUMO = -0.136318078625084 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977993974 Ecoul = 24.093767523085784 +cycle= 41 E= -74.377132256854 delta_E= 1.42e-14 |g|= 9.05e-12 |ddm|= 2.3e-11 + CPU time for cycle= 41 114.80 sec, wall time 28.83 sec +diis-norm(errvec)=1.2778e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274955 LUMO (Ag) = -0.149288915548856 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910314 LUMO = -0.149288915548856 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274955 LUMO = -0.100132008218525 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274973 LUMO = -0.100132008219235 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274983 LUMO = -0.100132008219343 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766948 LUMO = -0.136318078625417 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994094 Ecoul = 24.093767523086985 +cycle= 42 E= -74.377132256854 delta_E= 0 |g|= 1.87e-11 |ddm|= 3.37e-11 + CPU time for cycle= 42 114.47 sec, wall time 28.75 sec +diis-norm(errvec)=2.65464e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274961 LUMO (Ag) = -0.149288915548366 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091033 LUMO = -0.149288915548366 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274961 LUMO = -0.100132008218644 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275013 LUMO = -0.100132008218865 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275046 LUMO = -0.10013200821857 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766888 LUMO = -0.136318078625039 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994199 Ecoul = 24.09376752308802 +cycle= 43 E= -74.377132256854 delta_E= -1.42e-14 |g|= 2.13e-11 |ddm|= 1.74e-11 + CPU time for cycle= 43 114.47 sec, wall time 28.76 sec +diis-norm(errvec)=2.9996e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274984 LUMO (Ag) = -0.14928891554834 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910275 LUMO = -0.14928891554834 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274984 LUMO = -0.100132008218362 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274992 LUMO = -0.100132008218811 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275038 LUMO = -0.10013200821942 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766865 LUMO = -0.136318078625047 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994247 Ecoul = 24.093767523088545 +cycle= 44 E= -74.3771322568539 delta_E= 4.26e-14 |g|= 1.34e-11 |ddm|= 6.08e-11 + CPU time for cycle= 44 114.42 sec, wall time 28.74 sec +diis-norm(errvec)=1.88942e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274955 LUMO (Ag) = -0.149288915548967 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910339 LUMO = -0.149288915548967 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275037 LUMO = -0.100132008218597 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274955 LUMO = -0.10013200821883 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.3307822627497 LUMO = -0.100132008218394 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766858 LUMO = -0.136318078625469 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994028 Ecoul = 24.09376752308637 +cycle= 45 E= -74.3771322568539 delta_E= 1.42e-14 |g|= 1.6e-11 |ddm|= 2.75e-11 + CPU time for cycle= 45 114.47 sec, wall time 28.75 sec +diis-norm(errvec)=2.2672e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274958 LUMO (Ag) = -0.149288915548924 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910316 LUMO = -0.149288915548924 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.3307822627499 LUMO = -0.100132008218385 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275013 LUMO = -0.100132008218859 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274958 LUMO = -0.100132008218028 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766906 LUMO = -0.136318078625248 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994091 Ecoul = 24.093767523086953 +cycle= 46 E= -74.377132256854 delta_E= -4.26e-14 |g|= 1.02e-11 |ddm|= 1.09e-11 + CPU time for cycle= 46 114.43 sec, wall time 28.74 sec +diis-norm(errvec)=1.46093e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274997 LUMO (Ag) = -0.14928891554916 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910348 LUMO = -0.14928891554916 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274997 LUMO = -0.100132008219367 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275069 LUMO = -0.100132008219522 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275022 LUMO = -0.100132008219032 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766889 LUMO = -0.136318078625087 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994219 Ecoul = 24.09376752308822 +cycle= 47 E= -74.377132256854 delta_E= -1.42e-14 |g|= 1.85e-11 |ddm|= 2.87e-11 + CPU time for cycle= 47 114.16 sec, wall time 28.68 sec +diis-norm(errvec)=2.62975e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274969 LUMO (Ag) = -0.14928891554801 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091031 LUMO = -0.14928891554801 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274981 LUMO = -0.10013200821896 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274969 LUMO = -0.100132008219435 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274986 LUMO = -0.100132008219855 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766854 LUMO = -0.136318078625041 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994025 Ecoul = 24.09376752308635 +cycle= 48 E= -74.3771322568539 delta_E= 5.68e-14 |g|= 1.07e-11 |ddm|= 5.41e-11 + CPU time for cycle= 48 114.45 sec, wall time 28.75 sec +diis-norm(errvec)=1.50758e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274965 LUMO (Ag) = -0.149288915548843 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910271 LUMO = -0.149288915548843 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275008 LUMO = -0.100132008218485 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274965 LUMO = -0.100132008219827 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275054 LUMO = -0.100132008219649 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766889 LUMO = -0.136318078625041 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994239 Ecoul = 24.093767523088438 +cycle= 49 E= -74.3771322568539 delta_E= -2.84e-14 |g|= 1.49e-11 |ddm|= 1.6e-11 + CPU time for cycle= 49 113.89 sec, wall time 28.61 sec +diis-norm(errvec)=2.09071e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274993 LUMO (Ag) = -0.14928891554861 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910333 LUMO = -0.14928891554861 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275018 LUMO = -0.10013200821916 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275032 LUMO = -0.100132008219211 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274993 LUMO = -0.100132008218475 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766895 LUMO = -0.136318078624846 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994186 Ecoul = 24.09376752308791 +cycle= 50 E= -74.377132256854 delta_E= -1.42e-14 |g|= 1.15e-11 |ddm|= 3.56e-11 + CPU time for cycle= 50 114.42 sec, wall time 28.74 sec +diis-norm(errvec)=1.62805e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274984 LUMO (Ag) = -0.14928891554863 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910367 LUMO = -0.14928891554863 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274984 LUMO = -0.100132008218345 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275005 LUMO = -0.10013200821889 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274992 LUMO = -0.100132008219186 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766887 LUMO = -0.136318078625526 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994102 Ecoul = 24.093767523087116 +cycle= 51 E= -74.3771322568539 delta_E= 4.26e-14 |g|= 1.56e-11 |ddm|= 4.48e-11 + CPU time for cycle= 51 114.71 sec, wall time 28.82 sec +diis-norm(errvec)=2.20025e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274952 LUMO (Ag) = -0.149288915548439 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910327 LUMO = -0.149288915548439 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274985 LUMO = -0.100132008219127 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274986 LUMO = -0.100132008219124 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274952 LUMO = -0.10013200821914 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766855 LUMO = -0.136318078625271 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994153 Ecoul = 24.09376752308762 +cycle= 52 E= -74.3771322568539 delta_E= 0 |g|= 1.71e-11 |ddm|= 4.75e-11 + CPU time for cycle= 52 114.34 sec, wall time 28.72 sec +diis-norm(errvec)=2.42911e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274957 LUMO (Ag) = -0.149288915548334 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910333 LUMO = -0.149288915548334 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275033 LUMO = -0.100132008218625 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274957 LUMO = -0.100132008218804 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274957 LUMO = -0.100132008219645 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766859 LUMO = -0.136318078625358 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994044 Ecoul = 24.093767523086477 +cycle= 53 E= -74.377132256854 delta_E= -5.68e-14 |g|= 9.38e-12 |ddm|= 2.56e-11 + CPU time for cycle= 53 114.62 sec, wall time 28.79 sec +diis-norm(errvec)=1.32512e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274996 LUMO (Ag) = -0.149288915548198 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910314 LUMO = -0.149288915548198 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275051 LUMO = -0.100132008218535 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274996 LUMO = -0.100132008218992 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.3307822627504 LUMO = -0.100132008218554 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766813 LUMO = -0.136318078624374 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994213 Ecoul = 24.093767523088186 +cycle= 54 E= -74.3771322568539 delta_E= 2.84e-14 |g|= 1.26e-11 |ddm|= 2.48e-11 + CPU time for cycle= 54 114.45 sec, wall time 28.75 sec +diis-norm(errvec)=1.78482e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274953 LUMO (Ag) = -0.149288915547948 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910319 LUMO = -0.149288915547948 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275048 LUMO = -0.100132008219381 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274953 LUMO = -0.100132008219042 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.3307822627501 LUMO = -0.100132008218857 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766811 LUMO = -0.136318078625033 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994209 Ecoul = 24.093767523088104 +cycle= 55 E= -74.377132256854 delta_E= -4.26e-14 |g|= 1.24e-11 |ddm|= 3.59e-11 + CPU time for cycle= 55 114.68 sec, wall time 28.82 sec +diis-norm(errvec)=1.72457e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274989 LUMO (Ag) = -0.149288915548525 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910343 LUMO = -0.149288915548525 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275011 LUMO = -0.100132008218853 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275042 LUMO = -0.100132008218883 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274989 LUMO = -0.100132008219055 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766855 LUMO = -0.136318078624883 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994112 Ecoul = 24.093767523087166 +cycle= 56 E= -74.377132256854 delta_E= 2.84e-14 |g|= 1.12e-11 |ddm|= 2.16e-11 + CPU time for cycle= 56 114.65 sec, wall time 28.79 sec +diis-norm(errvec)=1.58066e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.3307822627493 LUMO (Ag) = -0.149288915548459 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910316 LUMO = -0.149288915548459 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.3307822627493 LUMO = -0.100132008219067 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275032 LUMO = -0.100132008218901 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274959 LUMO = -0.100132008218708 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766836 LUMO = -0.13631807862544 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994165 Ecoul = 24.09376752308772 +cycle= 57 E= -74.3771322568539 delta_E= 2.84e-14 |g|= 1.37e-11 |ddm|= 4.13e-11 + CPU time for cycle= 57 114.40 sec, wall time 28.74 sec +diis-norm(errvec)=1.93745e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3307822627495 LUMO (Ag) = -0.149288915548537 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091037 LUMO = -0.149288915548537 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274991 LUMO = -0.100132008218757 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.3307822627495 LUMO = -0.10013200821841 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275028 LUMO = -0.100132008218309 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766864 LUMO = -0.136318078625478 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994082 Ecoul = 24.09376752308684 +cycle= 58 E= -74.377132256854 delta_E= -5.68e-14 |g|= 2.31e-11 |ddm|= 1.86e-11 + CPU time for cycle= 58 114.15 sec, wall time 28.68 sec +diis-norm(errvec)=3.25667e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274975 LUMO (Ag) = -0.149288915549074 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910331 LUMO = -0.149288915549074 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274993 LUMO = -0.100132008218985 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275065 LUMO = -0.10013200821886 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274975 LUMO = -0.100132008218945 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766788 LUMO = -0.136318078624856 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.470899779942 Ecoul = 24.093767523088026 +cycle= 59 E= -74.377132256854 delta_E= 1.42e-14 |g|= 3.46e-11 |ddm|= 2.6e-11 + CPU time for cycle= 59 114.54 sec, wall time 28.77 sec +diis-norm(errvec)=4.8964e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274996 LUMO (Ag) = -0.149288915548361 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910316 LUMO = -0.149288915548361 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275019 LUMO = -0.100132008218451 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275024 LUMO = -0.100132008218995 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274996 LUMO = -0.100132008218973 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766808 LUMO = -0.136318078624805 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994216 Ecoul = 24.093767523088204 +cycle= 60 E= -74.377132256854 delta_E= 1.42e-14 |g|= 1.64e-11 |ddm|= 2.05e-11 + CPU time for cycle= 60 114.68 sec, wall time 28.81 sec +diis-norm(errvec)=2.34301e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274958 LUMO (Ag) = -0.149288915548769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091034 LUMO = -0.149288915548769 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275014 LUMO = -0.100132008219051 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274958 LUMO = -0.100132008219695 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275089 LUMO = -0.100132008219117 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766846 LUMO = -0.136318078624949 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994199 Ecoul = 24.093767523088026 +cycle= 61 E= -74.377132256854 delta_E= -1.42e-14 |g|= 1.44e-11 |ddm|= 2.58e-11 + CPU time for cycle= 61 114.37 sec, wall time 28.73 sec +diis-norm(errvec)=2.03581e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274987 LUMO (Ag) = -0.149288915548652 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091031 LUMO = -0.149288915548652 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274987 LUMO = -0.10013200821828 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275005 LUMO = -0.100132008218556 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275011 LUMO = -0.100132008219066 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766839 LUMO = -0.136318078624839 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994236 Ecoul = 24.093767523088395 +cycle= 62 E= -74.377132256854 delta_E= 0 |g|= 8.11e-12 |ddm|= 3.36e-11 + CPU time for cycle= 62 114.20 sec, wall time 28.68 sec +diis-norm(errvec)=1.15896e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226275007 LUMO (Ag) = -0.149288915548279 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910324 LUMO = -0.149288915548279 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275007 LUMO = -0.100132008218012 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275034 LUMO = -0.100132008219113 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275009 LUMO = -0.100132008219125 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766828 LUMO = -0.13631807862507 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.4708997799425 Ecoul = 24.09376752308855 +cycle= 63 E= -74.3771322568539 delta_E= 2.84e-14 |g|= 1.6e-11 |ddm|= 3.97e-11 + CPU time for cycle= 63 114.22 sec, wall time 28.69 sec +diis-norm(errvec)=2.26399e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274957 LUMO (Ag) = -0.149288915548779 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091033 LUMO = -0.149288915548779 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274957 LUMO = -0.100132008218275 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274972 LUMO = -0.100132008219083 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274995 LUMO = -0.100132008218568 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766817 LUMO = -0.136318078625333 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994176 Ecoul = 24.093767523087795 +cycle= 64 E= -74.377132256854 delta_E= -2.84e-14 |g|= 1.15e-11 |ddm|= 1.26e-11 + CPU time for cycle= 64 114.66 sec, wall time 28.81 sec +diis-norm(errvec)=1.61626e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274956 LUMO (Ag) = -0.149288915548667 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910335 LUMO = -0.149288915548667 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274992 LUMO = -0.100132008219023 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274956 LUMO = -0.100132008218857 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275032 LUMO = -0.100132008219473 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766858 LUMO = -0.13631807862495 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994187 Ecoul = 24.093767523087912 +cycle= 65 E= -74.377132256854 delta_E= 0 |g|= 1.35e-11 |ddm|= 6.05e-11 + CPU time for cycle= 65 114.18 sec, wall time 28.68 sec +diis-norm(errvec)=1.92981e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274972 LUMO (Ag) = -0.149288915548892 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910365 LUMO = -0.149288915548892 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274972 LUMO = -0.100132008218753 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274986 LUMO = -0.100132008219073 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275046 LUMO = -0.100132008218704 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766833 LUMO = -0.13631807862485 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.4708997799417 Ecoul = 24.093767523087728 +cycle= 66 E= -74.377132256854 delta_E= 0 |g|= 1.08e-11 |ddm|= 5.23e-11 + CPU time for cycle= 66 114.30 sec, wall time 28.71 sec +diis-norm(errvec)=1.53358e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274952 LUMO (Ag) = -0.149288915548485 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910336 LUMO = -0.149288915548485 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275034 LUMO = -0.10013200821923 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274952 LUMO = -0.100132008218963 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274987 LUMO = -0.100132008218775 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766817 LUMO = -0.136318078625063 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994234 Ecoul = 24.09376752308843 +cycle= 67 E= -74.3771322568539 delta_E= 5.68e-14 |g|= 1.5e-11 |ddm|= 2.11e-11 + CPU time for cycle= 67 114.38 sec, wall time 28.73 sec +diis-norm(errvec)=2.12701e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226275034 LUMO (Ag) = -0.149288915548865 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910342 LUMO = -0.149288915548865 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.3307822627505 LUMO = -0.100132008218348 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275034 LUMO = -0.100132008219432 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275038 LUMO = -0.100132008218853 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766827 LUMO = -0.136318078624897 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994213 Ecoul = 24.093767523088168 +cycle= 68 E= -74.377132256854 delta_E= -5.68e-14 |g|= 1.94e-11 |ddm|= 1.94e-11 + CPU time for cycle= 68 114.42 sec, wall time 28.74 sec +diis-norm(errvec)=2.75394e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274964 LUMO (Ag) = -0.149288915548043 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091033 LUMO = -0.149288915548043 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274964 LUMO = -0.100132008218375 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275015 LUMO = -0.100132008218915 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274987 LUMO = -0.100132008219177 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.5306615776684 LUMO = -0.1363180786253 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994206 Ecoul = 24.093767523088122 +cycle= 69 E= -74.3771322568539 delta_E= 2.84e-14 |g|= 1.68e-11 |ddm|= 2.06e-11 + CPU time for cycle= 69 114.21 sec, wall time 28.69 sec +diis-norm(errvec)=2.35024e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274962 LUMO (Ag) = -0.149288915548464 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910286 LUMO = -0.149288915548464 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275058 LUMO = -0.100132008218408 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.3307822627501 LUMO = -0.100132008219397 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274962 LUMO = -0.100132008218435 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766795 LUMO = -0.136318078625037 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994221 Ecoul = 24.09376752308829 +cycle= 70 E= -74.3771322568539 delta_E= 1.42e-14 |g|= 1.42e-11 |ddm|= 2.08e-11 + CPU time for cycle= 70 113.77 sec, wall time 28.58 sec +diis-norm(errvec)=2.00144e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274967 LUMO (Ag) = -0.149288915549116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910343 LUMO = -0.149288915549116 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274967 LUMO = -0.100132008218463 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275002 LUMO = -0.100132008218522 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274998 LUMO = -0.100132008218644 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766844 LUMO = -0.136318078625333 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994126 Ecoul = 24.093767523087273 +cycle= 71 E= -74.377132256854 delta_E= -7.11e-14 |g|= 1.49e-11 |ddm|= 4.01e-11 + CPU time for cycle= 71 114.38 sec, wall time 28.73 sec +diis-norm(errvec)=2.10645e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274966 LUMO (Ag) = -0.149288915548303 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910316 LUMO = -0.149288915548303 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274986 LUMO = -0.100132008218616 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274995 LUMO = -0.100132008217988 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274966 LUMO = -0.100132008218687 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766784 LUMO = -0.136318078624549 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994258 Ecoul = 24.09376752308866 +cycle= 72 E= -74.3771322568539 delta_E= 7.11e-14 |g|= 1.61e-11 |ddm|= 2.11e-11 + CPU time for cycle= 72 114.67 sec, wall time 28.81 sec +diis-norm(errvec)=2.28562e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.3307822627497 LUMO (Ag) = -0.149288915548417 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091029 LUMO = -0.149288915548417 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275032 LUMO = -0.100132008218589 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.3307822627497 LUMO = -0.10013200821876 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274995 LUMO = -0.100132008218856 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766808 LUMO = -0.136318078624914 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.4708997799423 Ecoul = 24.09376752308839 +cycle= 73 E= -74.3771322568539 delta_E= 1.42e-14 |g|= 1.49e-11 |ddm|= 2.9e-11 + CPU time for cycle= 73 113.82 sec, wall time 28.59 sec +diis-norm(errvec)=2.08333e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274981 LUMO (Ag) = -0.149288915548491 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910293 LUMO = -0.149288915548491 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274981 LUMO = -0.100132008218835 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275016 LUMO = -0.100132008219259 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.3307822627501 LUMO = -0.100132008218469 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766789 LUMO = -0.136318078624502 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994253 Ecoul = 24.09376752308859 +cycle= 74 E= -74.3771322568539 delta_E= -2.84e-14 |g|= 1.09e-11 |ddm|= 2.17e-11 + CPU time for cycle= 74 114.66 sec, wall time 28.81 sec +diis-norm(errvec)=1.54034e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274966 LUMO (Ag) = -0.14928891554771 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910322 LUMO = -0.14928891554771 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274976 LUMO = -0.100132008219253 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275028 LUMO = -0.100132008219188 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274966 LUMO = -0.10013200821887 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766861 LUMO = -0.136318078624936 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994145 Ecoul = 24.0937675230875 +cycle= 75 E= -74.3771322568539 delta_E= 0 |g|= 1.36e-11 |ddm|= 3.22e-11 + CPU time for cycle= 75 114.65 sec, wall time 28.80 sec +diis-norm(errvec)=1.95228e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274959 LUMO (Ag) = -0.149288915548333 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091029 LUMO = -0.149288915548333 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.3307822627501 LUMO = -0.100132008219479 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274959 LUMO = -0.100132008219093 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.3307822627503 LUMO = -0.100132008218735 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766773 LUMO = -0.136318078625471 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994172 Ecoul = 24.093767523087745 +cycle= 76 E= -74.377132256854 delta_E= -2.84e-14 |g|= 1.47e-11 |ddm|= 2.13e-11 + CPU time for cycle= 76 114.45 sec, wall time 28.75 sec +diis-norm(errvec)=2.10567e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274965 LUMO (Ag) = -0.149288915548041 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910358 LUMO = -0.149288915548041 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275008 LUMO = -0.100132008218804 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274965 LUMO = -0.10013200821927 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274991 LUMO = -0.100132008218881 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766812 LUMO = -0.136318078625254 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994153 Ecoul = 24.09376752308758 +cycle= 77 E= -74.377132256854 delta_E= 1.42e-14 |g|= 1.92e-11 |ddm|= 4.35e-11 + CPU time for cycle= 77 114.27 sec, wall time 28.70 sec +diis-norm(errvec)=2.72586e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B2u) = -1.33078226274984 LUMO (Ag) = -0.14928891554857 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910315 LUMO = -0.14928891554857 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275012 LUMO = -0.100132008219309 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274984 LUMO = -0.100132008218602 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275035 LUMO = -0.100132008219895 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766793 LUMO = -0.136318078625062 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994267 Ecoul = 24.093767523088747 +cycle= 78 E= -74.3771322568539 delta_E= 2.84e-14 |g|= 9.75e-12 |ddm|= 1.96e-11 + CPU time for cycle= 78 114.38 sec, wall time 28.73 sec +diis-norm(errvec)=1.39338e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274967 LUMO (Ag) = -0.149288915548769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910314 LUMO = -0.149288915548769 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274967 LUMO = -0.10013200821928 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275017 LUMO = -0.10013200821881 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275031 LUMO = -0.100132008219163 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.5306615776681 LUMO = -0.136318078624813 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994293 Ecoul = 24.093767523088992 +cycle= 79 E= -74.3771322568539 delta_E= -1.42e-14 |g|= 1.91e-11 |ddm|= 3.97e-11 + CPU time for cycle= 79 114.42 sec, wall time 28.74 sec +diis-norm(errvec)=2.71238e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274993 LUMO (Ag) = -0.149288915548824 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091033 LUMO = -0.149288915548824 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274993 LUMO = -0.100132008219194 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275006 LUMO = -0.100132008218893 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274999 LUMO = -0.100132008219458 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.5306615776688 LUMO = -0.136318078625517 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994167 Ecoul = 24.093767523087735 +cycle= 80 E= -74.3771322568539 delta_E= 0 |g|= 1.18e-11 |ddm|= 2.66e-11 + CPU time for cycle= 80 114.43 sec, wall time 28.75 sec +diis-norm(errvec)=1.65615e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226275023 LUMO (Ag) = -0.149288915547736 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910324 LUMO = -0.149288915547736 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275064 LUMO = -0.100132008218255 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275053 LUMO = -0.100132008219607 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275023 LUMO = -0.100132008218712 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766836 LUMO = -0.136318078625072 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994196 Ecoul = 24.093767523087998 +cycle= 81 E= -74.377132256854 delta_E= -2.84e-14 |g|= 1.24e-11 |ddm|= 6.02e-11 + CPU time for cycle= 81 114.40 sec, wall time 28.73 sec +diis-norm(errvec)=1.73851e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274945 LUMO (Ag) = -0.149288915548555 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910317 LUMO = -0.149288915548555 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274992 LUMO = -0.100132008219191 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226274996 LUMO = -0.10013200821889 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274945 LUMO = -0.100132008219275 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766857 LUMO = -0.136318078625242 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479735e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994096 Ecoul = 24.09376752308706 +cycle= 82 E= -74.3771322568539 delta_E= 5.68e-14 |g|= 9.76e-12 |ddm|= 3.6e-11 + CPU time for cycle= 82 114.34 sec, wall time 28.72 sec +diis-norm(errvec)=1.39364e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226275009 LUMO (Ag) = -0.149288915548546 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910271 LUMO = -0.149288915548546 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275009 LUMO = -0.100132008219229 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275047 LUMO = -0.100132008218839 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275034 LUMO = -0.100132008218665 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766824 LUMO = -0.136318078624779 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994311 Ecoul = 24.093767523089127 +cycle= 83 E= -74.377132256854 delta_E= -7.11e-14 |g|= 1.42e-11 |ddm|= 2.37e-11 + CPU time for cycle= 83 113.87 sec, wall time 28.61 sec +diis-norm(errvec)=2.0323e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B1u) = -1.33078226274978 LUMO (Ag) = -0.14928891554855 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910351 LUMO = -0.14928891554855 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274978 LUMO = -0.100132008218883 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275014 LUMO = -0.1001320082192 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.3307822627499 LUMO = -0.100132008218904 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766846 LUMO = -0.136318078625268 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994253 Ecoul = 24.09376752308854 +cycle= 84 E= -74.377132256854 delta_E= 0 |g|= 2.29e-11 |ddm|= 4.29e-11 + CPU time for cycle= 84 114.06 sec, wall time 28.66 sec +diis-norm(errvec)=3.22789e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274988 LUMO (Ag) = -0.149288915548773 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910326 LUMO = -0.149288915548773 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275018 LUMO = -0.100132008218477 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275056 LUMO = -0.100132008219085 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274988 LUMO = -0.100132008218782 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.5306615776686 LUMO = -0.136318078624666 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994125 Ecoul = 24.093767523087298 +cycle= 85 E= -74.377132256854 delta_E= 2.84e-14 |g|= 1.4e-11 |ddm|= 1.86e-11 + CPU time for cycle= 85 114.65 sec, wall time 28.80 sec +diis-norm(errvec)=1.97349e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274968 LUMO (Ag) = -0.149288915548158 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910333 LUMO = -0.149288915548158 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275025 LUMO = -0.100132008219044 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275028 LUMO = -0.100132008218724 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274968 LUMO = -0.10013200821895 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766843 LUMO = -0.136318078625138 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.4708997799412 Ecoul = 24.09376752308718 +cycle= 86 E= -74.377132256854 delta_E= -7.11e-14 |g|= 1.57e-11 |ddm|= 2.93e-11 + CPU time for cycle= 86 114.49 sec, wall time 28.76 sec +diis-norm(errvec)=2.21537e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -1.33078226274975 LUMO (Ag) = -0.149288915548891 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.0715532091032 LUMO = -0.149288915548891 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226275014 LUMO = -0.100132008218905 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275007 LUMO = -0.100132008219243 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226274975 LUMO = -0.100132008218682 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.5306615776679 LUMO = -0.136318078625071 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479735e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994241 Ecoul = 24.093767523088417 +cycle= 87 E= -74.377132256854 delta_E= 2.84e-14 |g|= 1.14e-11 |ddm|= 7.62e-12 + CPU time for cycle= 87 114.46 sec, wall time 28.75 sec +alpha HOMO (B1u) = -1.33078226274976 LUMO (Ag) = -0.149288915549001 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 0] +alpha-Ag nocc = 2 HOMO = -2.07155320910315 LUMO = -0.149288915549001 + mo_energy = [-2.14107710e+01 -2.07155321e+00 -1.49288916e-01 5.18457815e-02 + 5.18457815e-02 1.64401943e-01 4.97077219e-01 4.97077219e-01 + 1.03926119e+00 1.03926119e+00 1.03926119e+00 1.11003522e+00 + 1.43616671e+00 1.43616671e+00 3.02439742e+00 3.02439742e+00 + 3.02439742e+00 3.34718405e+00 3.34718405e+00 3.67438905e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 4.62953446e+00 + 6.68365577e+00 6.68365577e+00 6.68365577e+00 7.16725949e+00 + 7.16725949e+00 1.00475090e+01 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.09575496e+01 1.33769082e+01 1.33769082e+01 + 1.33769082e+01 1.39824674e+01 1.39824674e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.47659896e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.36018850e+01 + 2.50364569e+01 2.59521071e+01 2.59521071e+01 2.59521071e+01 + 2.99667251e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 3.24145585e+01 5.09456425e+01 + 5.09456425e+01 5.09456425e+01 5.11483229e+01 5.11483229e+01 + 5.11483229e+01 5.11483229e+01 5.89607249e+01 6.05381504e+01 + 6.05381504e+01 1.20605347e+02 1.20605347e+02 1.20605347e+02 + 1.22413259e+02 1.22413259e+02 1.34232679e+02 2.43339739e+02 + 2.43339739e+02 2.89223981e+02 2.89223981e+02 2.89223981e+02 + 3.00793154e+02 4.25558895e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 4.72418637e+02 6.72635296e+02 + 6.79877506e+02 6.79877506e+02 6.79877506e+02 9.04874939e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.23465952e+03 1.51769579e+03 1.63287372e+03 1.63287372e+03 + 1.63287372e+03 1.74338325e+03 1.74338325e+03 3.48993683e+03 + 3.48993683e+03 3.49441581e+03 8.34702384e+03 2.14213448e+04 + 7.85986732e+04] +alpha-B1g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B2g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-B3g nocc = 0 + mo_energy = [5.18457815e-02 4.97077219e-01 1.03926119e+00 1.03926119e+00 + 1.43616671e+00 3.02439742e+00 3.02439742e+00 3.34718405e+00 + 4.62953446e+00 4.62953446e+00 4.62953446e+00 6.68365577e+00 + 6.68365577e+00 7.16725949e+00 1.09575496e+01 1.09575496e+01 + 1.09575496e+01 1.33769082e+01 1.33769082e+01 1.39824674e+01 + 1.39824674e+01 1.39824674e+01 1.39824674e+01 1.47659896e+01 + 2.36018850e+01 2.36018850e+01 2.36018850e+01 2.59521071e+01 + 2.59521071e+01 2.99667251e+01 3.24145585e+01 3.24145585e+01 + 3.24145585e+01 3.24145585e+01 5.09456425e+01 5.09456425e+01 + 5.11483229e+01 5.11483229e+01 5.11483229e+01 6.05381504e+01 + 1.20605347e+02 1.20605347e+02 1.22413259e+02 2.43339739e+02 + 2.89223981e+02 2.89223981e+02 4.25558895e+02 4.25558895e+02 + 4.25558895e+02 4.72418637e+02 6.79877506e+02 6.79877506e+02 + 9.04874939e+02 1.23465952e+03 1.23465952e+03 1.23465952e+03 + 1.63287372e+03 1.63287372e+03 1.74338325e+03 3.48993683e+03] +alpha-Au nocc = 0 + mo_energy = [4.40956870e-01 1.58740097e+00 2.69535296e+00 2.69535296e+00 + 3.87273702e+00 6.86573848e+00 6.86573848e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.34068143e+00 1.46442493e+01 + 1.46442493e+01 1.71754208e+01 1.91534452e+01 1.91534452e+01 + 1.91534452e+01 2.96477904e+01 2.96477904e+01 3.49540932e+01 + 4.33066547e+01 4.33066547e+01 4.33066547e+01 6.06347388e+01 + 6.06347388e+01 7.15123695e+01 1.51140039e+02 1.70107588e+02 + 1.70107588e+02 3.15123373e+02 4.57991039e+02 4.57991039e+02 + 6.41484051e+02 8.83906718e+02 8.83906718e+02 8.83906718e+02 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 2.72711779e+03] +alpha-B1u nocc = 1 HOMO = -1.33078226274976 LUMO = -0.100132008218891 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B2u nocc = 1 HOMO = -1.33078226275022 LUMO = -0.10013200821911 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +alpha-B3u nocc = 1 HOMO = -1.33078226275016 LUMO = -0.100132008218595 + mo_energy = [-1.33078226e+00 -1.00132008e-01 3.88806056e-02 4.06712747e-01 + 4.40956870e-01 4.40956870e-01 1.31414640e+00 1.58740097e+00 + 1.58740097e+00 2.69535296e+00 2.69535296e+00 2.69535296e+00 + 3.36091115e+00 3.87273702e+00 3.87273702e+00 6.86573848e+00 + 6.86573848e+00 6.86573848e+00 7.75091829e+00 8.19387652e+00 + 8.19387652e+00 8.19387652e+00 8.19387652e+00 8.34068143e+00 + 8.34068143e+00 1.46442493e+01 1.46442493e+01 1.46442493e+01 + 1.69904664e+01 1.71754208e+01 1.71754208e+01 1.91534452e+01 + 1.91534452e+01 1.91534452e+01 1.91534452e+01 2.96477904e+01 + 2.96477904e+01 2.96477904e+01 3.49540932e+01 3.49540932e+01 + 3.63499274e+01 4.33066547e+01 4.33066547e+01 4.33066547e+01 + 4.33066547e+01 6.06347388e+01 6.06347388e+01 6.06347388e+01 + 7.15123695e+01 7.15123695e+01 7.62961883e+01 1.51140039e+02 + 1.51140039e+02 1.55070041e+02 1.70107588e+02 1.70107588e+02 + 1.70107588e+02 3.03915610e+02 3.15123373e+02 3.15123373e+02 + 4.57991039e+02 4.57991039e+02 4.57991039e+02 5.81001972e+02 + 6.41484051e+02 6.41484051e+02 8.83906718e+02 8.83906718e+02 + 8.83906718e+02 8.83906718e+02 1.09793888e+03 1.22089233e+03 + 1.22089233e+03 1.22089233e+03 1.30043938e+03 1.30043938e+03 + 2.09731015e+03 2.72711779e+03 2.72711779e+03 4.15563941e+03] +beta-Ag nocc = 2 HOMO = -1.53066157766853 LUMO = -0.136318078624889 + mo_energy = [-2.12780321e+01 -1.53066158e+00 -1.36318079e-01 5.69479734e-02 + 5.69479734e-02 1.94585061e-01 5.33708980e-01 5.33708980e-01 + 1.04098633e+00 1.04098633e+00 1.04098633e+00 1.17931174e+00 + 1.53013398e+00 1.53013398e+00 3.03841840e+00 3.03841840e+00 + 3.03841840e+00 3.47842952e+00 3.47842952e+00 3.77478063e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 4.63411685e+00 + 6.72118421e+00 6.72118421e+00 6.72118421e+00 7.29843018e+00 + 7.29843018e+00 1.01471236e+01 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.09759489e+01 1.34352384e+01 1.34352384e+01 + 1.34352384e+01 1.39916438e+01 1.39916438e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.48746938e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.36382452e+01 + 2.51113641e+01 2.60168045e+01 2.60168045e+01 2.60168045e+01 + 3.00458473e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 3.24377187e+01 5.10018227e+01 + 5.10018227e+01 5.10018227e+01 5.11924514e+01 5.11924514e+01 + 5.11924514e+01 5.11924514e+01 5.90063824e+01 6.05890814e+01 + 6.05890814e+01 1.20639808e+02 1.20639808e+02 1.20639808e+02 + 1.22442278e+02 1.22442278e+02 1.34256324e+02 2.43354865e+02 + 2.43354865e+02 2.89238909e+02 2.89238909e+02 2.89238909e+02 + 3.00803984e+02 4.25570320e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 4.72426117e+02 6.72639871e+02 + 6.79883070e+02 6.79883070e+02 6.79883070e+02 9.04878493e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.23466254e+03 1.51769766e+03 1.63287554e+03 1.63287554e+03 + 1.63287554e+03 1.74338487e+03 1.74338487e+03 3.48993752e+03 + 3.48993752e+03 3.49441656e+03 8.34702415e+03 2.14213450e+04 + 7.85986733e+04] +beta-B1g nocc = 0 + mo_energy = [5.69479735e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B2g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-B3g nocc = 0 + mo_energy = [5.69479734e-02 5.33708980e-01 1.04098633e+00 1.04098633e+00 + 1.53013398e+00 3.03841840e+00 3.03841840e+00 3.47842952e+00 + 4.63411685e+00 4.63411685e+00 4.63411685e+00 6.72118421e+00 + 6.72118421e+00 7.29843018e+00 1.09759489e+01 1.09759489e+01 + 1.09759489e+01 1.34352384e+01 1.34352384e+01 1.39916438e+01 + 1.39916438e+01 1.39916438e+01 1.39916438e+01 1.48746938e+01 + 2.36382452e+01 2.36382452e+01 2.36382452e+01 2.60168045e+01 + 2.60168045e+01 3.00458473e+01 3.24377187e+01 3.24377187e+01 + 3.24377187e+01 3.24377187e+01 5.10018227e+01 5.10018227e+01 + 5.11924514e+01 5.11924514e+01 5.11924514e+01 6.05890814e+01 + 1.20639808e+02 1.20639808e+02 1.22442278e+02 2.43354865e+02 + 2.89238909e+02 2.89238909e+02 4.25570320e+02 4.25570320e+02 + 4.25570320e+02 4.72426117e+02 6.79883070e+02 6.79883070e+02 + 9.04878493e+02 1.23466254e+03 1.23466254e+03 1.23466254e+03 + 1.63287554e+03 1.63287554e+03 1.74338487e+03 3.48993752e+03] +beta-Au nocc = 0 + mo_energy = [4.43193231e-01 1.60777730e+00 2.69936461e+00 2.69936461e+00 + 3.93061157e+00 6.88527395e+00 6.88527395e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.42866386e+00 1.46844235e+01 + 1.46844235e+01 1.72665788e+01 1.91745446e+01 1.91745446e+01 + 1.91745446e+01 2.96995795e+01 2.96995795e+01 3.50273218e+01 + 4.33419973e+01 4.33419973e+01 4.33419973e+01 6.06826454e+01 + 6.06826454e+01 7.15606117e+01 1.51166303e+02 1.70134325e+02 + 1.70134325e+02 3.15135920e+02 4.58000648e+02 4.58000648e+02 + 6.41489665e+02 8.83911589e+02 8.83911589e+02 8.83911589e+02 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 2.72711873e+03] +beta-B1u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B2u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +beta-B3u nocc = 0 + mo_energy = [-3.82309577e-01 -8.54845668e-02 6.92800560e-02 4.43193231e-01 + 4.43193231e-01 4.72582875e-01 1.41417973e+00 1.60777730e+00 + 1.60777730e+00 2.69936461e+00 2.69936461e+00 2.69936461e+00 + 3.47512890e+00 3.93061157e+00 3.93061157e+00 6.88527395e+00 + 6.88527395e+00 6.88527395e+00 7.85868028e+00 8.20057905e+00 + 8.20057905e+00 8.20057905e+00 8.20057905e+00 8.42866386e+00 + 8.42866386e+00 1.46844235e+01 1.46844235e+01 1.46844235e+01 + 1.70786863e+01 1.72665788e+01 1.72665788e+01 1.91745446e+01 + 1.91745446e+01 1.91745446e+01 1.91745446e+01 2.96995795e+01 + 2.96995795e+01 2.96995795e+01 3.50273218e+01 3.50273218e+01 + 3.64124511e+01 4.33419973e+01 4.33419973e+01 4.33419973e+01 + 4.33419973e+01 6.06826454e+01 6.06826454e+01 6.06826454e+01 + 7.15606117e+01 7.15606117e+01 7.63347001e+01 1.51166303e+02 + 1.51166303e+02 1.55091508e+02 1.70134325e+02 1.70134325e+02 + 1.70134325e+02 3.03926888e+02 3.15135920e+02 3.15135920e+02 + 4.58000648e+02 4.58000648e+02 4.58000648e+02 5.81007652e+02 + 6.41489665e+02 6.41489665e+02 8.83911589e+02 8.83911589e+02 + 8.83911589e+02 8.83911589e+02 1.09794164e+03 1.22089515e+03 + 1.22089515e+03 1.22089515e+03 1.30044176e+03 1.30044176e+03 + 2.09731144e+03 2.72711873e+03 2.72711873e+03 4.15564000e+03] +multiplicity = 3.7555585 2S+1 = 4.0027783 +E1 = -98.47089977994207 Ecoul = 24.09376752308812 +Extra cycle E= -74.377132256854 delta_E= 4.26e-14 |g|= 1.7e-11 |ddm|= 7.62e-12 + CPU time for scf_cycle 15011.63 sec, wall time 3795.00 sec + CPU time for SCF 15011.92 sec, wall time 3795.17 sec +converged SCF energy = -74.377132256854 = 3.7555585 2S+1 = 4.0027783 diff --git a/O+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt b/O+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..bd9238d --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDT.txt @@ -0,0 +1,1381 @@ +Starting run at: Tue Mar 19 10:09:22 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1076 + Tue Mar 19 10:09:22 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 127 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 1.64 seconds. +--executable xjoda finished with status 0 in 1.70 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 6 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 15 7 + 164200.000000000 2.600000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 24590.0000000000 2.050000000000000E-004 -4.600000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5592.00000000000 1.076000000000000E-003 -2.440000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1582.00000000000 4.522000000000000E-003 -1.031000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 516.100000000000 1.610800000000000E-002 -3.688000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 187.200000000000 4.908500000000000E-002 -1.151400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 73.9300000000000 0.124857000000000 -3.043500000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.2200000000000 0.251686000000000 -6.814700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 13.8100000000000 0.362420000000000 -0.120368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.25600000000000 0.279051000000000 -0.148260000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.77600000000000 6.355200000000000E-002 9.905000000000001E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.13800000000000 1.063000000000000E-003 0.384286000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.460000000000000 1.144000000000000E-003 0.536805000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.182900000000000 -4.000000000000000E-005 0.202687000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.550000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 9 6 + 195.500000000000 9.180000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 46.1600000000000 7.388000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.5800000000000 3.495800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 5.29600000000000 0.115431000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.09400000000000 0.256803000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.847100000000000 0.373938000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.336800000000000 0.343447000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.128500000000000 0.129706000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 4.460000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.87900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.30700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.905000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.355000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.131000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 4.01600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.55400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.601000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.06/ 0.06 SECONDS. + @TWOEL-I, 97999 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 824535 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 495047 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1901362 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 3318943. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 8.34/ 8.80 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.42/ 9.35 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 9.40 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 127 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 26 + 2 20 + 3 20 + 4 11 + 5 20 + 6 11 + 7 11 + 8 8 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 1077901 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.187517629461311 0.9112441383D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.169125538035743 0.9030792745D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.124190472062608 0.1843498681D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.344865179611872 0.8633430277D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.370456709773521 0.2378809184D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372400327656095 0.4100764546D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372452668629663 0.5267413736D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372453876753355 0.1113824954D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372454508436874 0.5138066838D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372454509058144 0.2283170666D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372454509059111 0.9097762073D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372454509059224 0.2938092854D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372454509059210 0.2209758238D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -74.372454509059367 0.6901812455D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4116046699 -582.6393838811 Ag Ag (1) + 2 2 -2.0585453721 -56.0158673655 Ag Ag (1) + 3 47 -1.3269202947 -36.1073368813 T1u B3u (3) + 4 78 -1.3269202947 -36.1073368813 T1u B1u (5) + 5 27 -1.3269202947 -36.1073368813 T1u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1390936080 -3.7849294951 Ag Ag (1) + 7 28 -0.0927202932 -2.5230474483 T1u B2u (2) + 8 79 -0.0927202932 -2.5230474483 T1u B1u (5) + 9 48 -0.0927202932 -2.5230474483 T1u B3u (3) + 10 4 0.1188865666 3.2350679441 Hg Ag (1) + 11 67 0.1188865666 3.2350679441 Hg B1g (4) + 12 109 0.1188865666 3.2350679441 Hg B2g (7) + 13 5 0.1188865666 3.2350679441 Hg Ag (1) + 14 98 0.1188865666 3.2350679441 Hg B3g (6) + 15 29 0.1756300869 4.7791376305 T1u B2u (2) + 16 49 0.1756300869 4.7791376305 T1u B3u (3) + 17 80 0.1756300869 4.7791376305 T1u B1u (5) + 18 6 0.3614090148 9.8344392649 Ag Ag (1) + 19 30 0.6500594636 17.6890172970 u B2u (2) + 20 81 0.6500594636 17.6890172970 u B1u (5) + 21 50 0.6500594636 17.6890172970 u B3u (3) + 22 31 0.6500594636 17.6890172970 u B2u (2) + 23 51 0.6500594636 17.6890172970 u B3u (3) + 24 120 0.6500594636 17.6890172970 u Au (8) + 25 82 0.6500594636 17.6890172970 u B1u (5) + 26 7 0.8157163986 22.1967716675 Hg Ag (1) + 27 8 0.8157163986 22.1967716675 Hg Ag (1) + 28 110 0.8157163986 22.1967716675 Hg B2g (7) + 29 68 0.8157163986 22.1967716675 Hg B1g (4) + 30 99 0.8157163986 22.1967716675 Hg B3g (6) + 31 52 1.1577471706 31.5039021406 T1u B3u (3) + 32 83 1.1577471706 31.5039021406 T1u B1u (5) + 33 32 1.1577471706 31.5039021406 T1u B2u (2) + 34 9 2.1889771849 59.5650974315 g Ag (1) + 35 10 2.1889771849 59.5650974315 g Ag (1) + 36 11 2.1889771849 59.5650974315 g Ag (1) + 37 69 2.1889771849 59.5650974315 g B1g (4) + 38 111 2.1889771849 59.5650974315 g B2g (7) + 39 100 2.1889771849 59.5650974315 g B3g (6) + 40 70 2.1889771849 59.5650974315 g B1g (4) + 41 101 2.1889771849 59.5650974315 g B3g (6) + 42 112 2.1889771849 59.5650974315 g B2g (7) + 43 12 2.3112714258 62.8928929091 Ag Ag (1) + 44 53 2.3864099117 64.9375150571 u B3u (3) + 45 54 2.3864099117 64.9375150571 u B3u (3) + 46 33 2.3864099117 64.9375150571 u B2u (2) + 47 84 2.3864099117 64.9375150571 u B1u (5) + 48 121 2.3864099117 64.9375150571 u Au (8) + 49 34 2.3864099117 64.9375150571 u B2u (2) + 50 85 2.3864099117 64.9375150571 u B1u (5) + 51 13 2.6483639708 72.0656473931 Hg Ag (1) + 52 102 2.6483639708 72.0656473931 Hg B3g (6) + 53 14 2.6483639708 72.0656473931 Hg Ag (1) + 54 113 2.6483639708 72.0656473931 Hg B2g (7) + 55 71 2.6483639708 72.0656473931 Hg B1g (4) + 56 35 4.2244272663 114.9525099891 T1u B2u (2) + 57 86 4.2244272663 114.9525099891 T1u B1u (5) + 58 55 4.2244272663 114.9525099891 T1u B3u (3) + 59 56 5.6614595116 154.0561453727 B3u (3) + 60 57 5.6614595116 154.0561453727 B3u (3) + 61 36 5.6614595116 154.0561453727 B2u (2) + 62 87 5.6614595116 154.0561453727 B1u (5) + 63 88 5.6614595116 154.0561453727 B1u (5) + 64 37 5.6614595116 154.0561453727 B2u (2) + 65 38 5.6614595116 154.0561453727 B2u (2) + 66 122 5.6614595116 154.0561453727 Au (8) + 67 123 5.6614595116 154.0561453727 Au (8) + 68 58 5.6614595116 154.0561453727 B3u (3) + 69 89 5.6614595116 154.0561453727 B1u (5) + 70 15 6.4795959715 176.3187702566 g Ag (1) + 71 16 6.4795959715 176.3187702566 g Ag (1) + 72 17 6.4795959715 176.3187702566 g Ag (1) + 73 114 6.4795959715 176.3187702566 g B2g (7) + 74 72 6.4795959715 176.3187702566 g B1g (4) + 75 103 6.4795959715 176.3187702566 g B3g (6) + 76 73 6.4795959715 176.3187702566 g B1g (4) + 77 104 6.4795959715 176.3187702566 g B3g (6) + 78 115 6.4795959715 176.3187702566 g B2g (7) + 79 90 6.7451861054 183.5458452187 u B1u (5) + 80 59 6.7451861054 183.5458452187 u B3u (3) + 81 39 6.7451861054 183.5458452187 u B2u (2) + 82 91 6.7451861054 183.5458452187 u B1u (5) + 83 40 6.7451861054 183.5458452187 u B2u (2) + 84 60 6.7451861054 183.5458452187 u B3u (3) + 85 124 6.7451861054 183.5458452187 u Au (8) + 86 18 7.6268518513 207.5371898615 Hg Ag (1) + 87 105 7.6268518513 207.5371898615 Hg B3g (6) + 88 74 7.6268518513 207.5371898615 Hg B1g (4) + 89 116 7.6268518513 207.5371898615 Hg B2g (7) + 90 19 7.6268518513 207.5371898615 Hg Ag (1) + 91 20 9.4435011851 256.9707313870 Ag Ag (1) + 92 61 14.9400413315 406.5391926845 T1u B3u (3) + 93 92 14.9400413315 406.5391926845 T1u B1u (5) + 94 41 14.9400413315 406.5391926846 T1u B2u (2) + 95 125 15.5575791234 423.3432503019 Au (8) + 96 42 15.5575791234 423.3432503019 B2u (2) + 97 93 15.5575791234 423.3432503019 B1u (5) + 98 126 15.5575791234 423.3432503019 Au (8) + 99 62 15.5575791234 423.3432503019 B3u (3) + 100 43 15.5575791234 423.3432503019 B2u (2) + 101 63 15.5575791234 423.3432503019 B3u (3) + 102 94 15.5575791234 423.3432503019 B3u (5) + 103 64 15.5575791234 423.3432503019 B1u (3) + 104 95 15.5575791234 423.3432503019 B1u (5) + 105 44 15.5575791234 423.3432503019 B2u (2) + 106 106 18.3546869959 499.4564250313 g B3g (6) + 107 117 18.3546869959 499.4564250313 g B2g (7) + 108 75 18.3546869959 499.4564250313 g B1g (4) + 109 76 18.3546869959 499.4564250313 g B1g (4) + 110 21 18.3546869959 499.4564250313 g Ag (1) + 111 118 18.3546869959 499.4564250313 g B2g (7) + 112 107 18.3546869959 499.4564250313 g B3g (6) + 113 22 18.3546869959 499.4564250313 g Ag (1) + 114 23 18.3546869959 499.4564250313 g Ag (1) + 115 96 18.4253407337 501.3790109813 u B1u (5) + 116 45 18.4253407337 501.3790109813 u B2u (2) + 117 97 18.4253407337 501.3790109813 u B1u (5) + 118 65 18.4253407337 501.3790109813 u B3u (3) + 119 127 18.4253407337 501.3790109813 u Au (8) + 120 66 18.4253407337 501.3790109813 u B3u (3) + 121 46 18.4253407337 501.3790109813 u B2u (2) + 122 77 21.2740725066 578.8969434553 Hg B1g (4) + 123 24 21.2740725066 578.8969434553 Hg Ag (1) + 124 108 21.2740725066 578.8969434553 Hg B3g (6) + 125 119 21.2740725066 578.8969434553 Hg B2g (7) + 126 25 21.2740725066 578.8969434553 Hg Ag (1) + 127 26 59.0400596296 1606.5616985397 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815984120 -579.1017337536 Ag Ag (1) + 2 2 -1.5426228284 -41.9769012241 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 47 -0.3832053281 -10.4275471031 T1u B3u (3) + 4 27 -0.3832053281 -10.4275471031 T1u B2u (2) + 5 78 -0.3832053281 -10.4275471031 T1u B1u (5) + 6 3 -0.1246411045 -3.3916568813 Ag Ag (1) + 7 28 -0.0729204190 -1.9842654781 T1u B2u (2) + 8 79 -0.0729204190 -1.9842654781 T1u B1u (5) + 9 48 -0.0729204190 -1.9842654781 T1u B3u (3) + 10 98 0.1303992656 3.5483444117 Hg B3g (6) + 11 109 0.1303992656 3.5483444117 Hg B2g (7) + 12 67 0.1303992656 3.5483444117 Hg B1g (4) + 13 4 0.1303992656 3.5483444117 Hg Ag (1) + 14 5 0.1303992656 3.5483444117 Hg Ag (1) + 15 49 0.2396730083 6.5218341201 T1u B3u (3) + 16 29 0.2396730083 6.5218341201 T1u B2u (2) + 17 80 0.2396730083 6.5218341201 T1u B1u (5) + 18 6 0.4088726855 11.1259914057 Ag Ag (1) + 19 30 0.6560911172 17.8531469351 u B2u (2) + 20 81 0.6560911172 17.8531469351 u B1u (5) + 21 50 0.6560911172 17.8531469351 u B3u (3) + 22 82 0.6560911172 17.8531469351 u B1u (5) + 23 51 0.6560911172 17.8531469351 u B3u (3) + 24 120 0.6560911172 17.8531469351 u Au (8) + 25 31 0.6560911172 17.8531469351 u B2u (2) + 26 99 0.8945006760 24.3406008469 Hg B3g (6) + 27 7 0.8945006760 24.3406008469 Hg Ag (1) + 28 68 0.8945006760 24.3406008469 Hg B1g (4) + 29 110 0.8945006760 24.3406008469 Hg B2g (7) + 30 8 0.8945006760 24.3406008469 Hg Ag (1) + 31 52 1.2899688605 35.1018372381 T1u B3u (3) + 32 83 1.2899688605 35.1018372381 T1u B1u (5) + 33 32 1.2899688605 35.1018372381 T1u B2u (2) + 34 9 2.2008096351 59.8870747706 g Ag (1) + 35 10 2.2008096351 59.8870747706 g Ag (1) + 36 100 2.2008096351 59.8870747706 g B3g (6) + 37 11 2.2008096351 59.8870747706 g Ag (1) + 38 111 2.2008096351 59.8870747706 g B2g (7) + 39 69 2.2008096351 59.8870747706 g B1g (4) + 40 70 2.2008096351 59.8870747706 g B1g (4) + 41 101 2.2008096351 59.8870747706 g B3g (6) + 42 112 2.2008096351 59.8870747706 g B2g (7) + 43 12 2.4205920898 65.8676594105 Ag Ag (1) + 44 53 2.4322725912 66.1855020112 u B3u (3) + 45 54 2.4322725912 66.1855020112 u B3u (3) + 46 33 2.4322725912 66.1855020112 u B2u (2) + 47 121 2.4322725912 66.1855020112 u Au (8) + 48 84 2.4322725912 66.1855020112 u B1u (5) + 49 85 2.4322725912 66.1855020112 u B1u (5) + 50 34 2.4322725912 66.1855020112 u B2u (2) + 51 13 2.8118484159 76.5142853090 Hg Ag (1) + 52 102 2.8118484159 76.5142853090 Hg B3g (6) + 53 14 2.8118484159 76.5142853090 Hg Ag (1) + 54 113 2.8118484159 76.5142853090 Hg B2g (7) + 55 71 2.8118484159 76.5142853090 Hg B1g (4) + 56 35 4.3820568013 119.2418277015 T1u B2u (2) + 57 86 4.3820568013 119.2418277015 T1u B1u (5) + 58 55 4.3820568013 119.2418277015 T1u B3u (3) + 59 56 5.6823202492 154.6237949013 B3u (3) + 60 87 5.6823202492 154.6237949013 B1u (5) + 61 57 5.6823202492 154.6237949013 B3u (3) + 62 36 5.6823202492 154.6237949013 B2u (2) + 63 88 5.6823202492 154.6237949013 B2u (5) + 64 37 5.6823202492 154.6237949013 B1u (2) + 65 122 5.6823202492 154.6237949013 Au (8) + 66 58 5.6823202492 154.6237949013 B3u (3) + 67 89 5.6823202492 154.6237949013 B1u (5) + 68 38 5.6823202492 154.6237949013 B2u (2) + 69 123 5.6823202492 154.6237949013 Au (8) + 70 15 6.5298776077 177.6870031382 g Ag (1) + 71 16 6.5298776077 177.6870031382 g Ag (1) + 72 17 6.5298776077 177.6870031382 g Ag (1) + 73 114 6.5298776077 177.6870031382 g B2g (7) + 74 72 6.5298776077 177.6870031382 g B1g (4) + 75 103 6.5298776077 177.6870031382 g B3g (6) + 76 73 6.5298776077 177.6870031382 g B1g (4) + 77 115 6.5298776077 177.6870031382 g B2g (7) + 78 104 6.5298776077 177.6870031382 g B3g (6) + 79 90 6.8498793416 186.3946930080 u B1u (5) + 80 59 6.8498793416 186.3946930080 u B3u (3) + 81 39 6.8498793416 186.3946930080 u B2u (2) + 82 124 6.8498793416 186.3946930080 u Au (8) + 83 91 6.8498793416 186.3946930080 u B1u (5) + 84 60 6.8498793416 186.3946930080 u B3u (3) + 85 40 6.8498793416 186.3946930080 u B2u (2) + 86 18 7.7977810853 212.1884107816 Hg Ag (1) + 87 105 7.7977810853 212.1884107816 Hg B3g (6) + 88 116 7.7977810853 212.1884107816 Hg B2g (7) + 89 74 7.7977810853 212.1884107816 Hg B1g (4) + 90 19 7.7977810853 212.1884107816 Hg Ag (1) + 91 20 9.5640434340 260.2508527356 Ag Ag (1) + 92 61 15.0566582382 409.7125000423 T1u B3u (3) + 93 92 15.0566582382 409.7125000423 T1u B1u (5) + 94 41 15.0566582382 409.7125000423 T1u B2u (2) + 95 125 15.6107466223 424.7900114997 Au (8) + 96 42 15.6107466223 424.7900114997 B2u (2) + 97 93 15.6107466223 424.7900114997 B1u (5) + 98 62 15.6107466223 424.7900114997 B3u (3) + 99 126 15.6107466223 424.7900114997 Au (8) + 100 63 15.6107466223 424.7900114997 B3u (3) + 101 94 15.6107466223 424.7900114997 B1u (5) + 102 43 15.6107466223 424.7900114997 B2u (2) + 103 64 15.6107466223 424.7900114997 B3u (3) + 104 95 15.6107466223 424.7900114997 B1u (5) + 105 44 15.6107466223 424.7900114997 B2u (2) + 106 117 18.4405776154 501.7936276103 g B2g (7) + 107 106 18.4405776154 501.7936276103 g B3g (6) + 108 75 18.4405776154 501.7936276103 g B1g (4) + 109 76 18.4405776154 501.7936276103 g B1g (4) + 110 21 18.4405776154 501.7936276103 g Ag (1) + 111 118 18.4405776154 501.7936276103 g B2g (7) + 112 22 18.4405776154 501.7936276103 g Ag (1) + 113 107 18.4405776154 501.7936276103 g B3g (6) + 114 23 18.4405776154 501.7936276103 g Ag (1) + 115 96 18.5393319113 504.4808686177 u B1u (5) + 116 97 18.5393319113 504.4808686177 u B1u (5) + 117 45 18.5393319113 504.4808686177 u B2u (2) + 118 127 18.5393319113 504.4808686177 u Au (8) + 119 65 18.5393319113 504.4808686177 u B3u (3) + 120 46 18.5393319113 504.4808686177 u B2u (2) + 121 66 18.5393319113 504.4808686177 u B3u (3) + 122 77 21.3923406198 582.1151824283 Hg B1g (4) + 123 108 21.3923406198 582.1151824283 Hg B3g (6) + 124 119 21.3923406198 582.1151824283 Hg B2g (7) + 125 24 21.3923406198 582.1151824283 Hg Ag (1) + 126 25 21.3923406198 582.1151824283 Hg Ag (1) + 127 26 59.0896861198 1607.9121039908 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.19/ 4.67 seconds. +--executable xvscf finished with status 0 in 4.70 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 126 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 126 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 97999 AO integrals were read. + 126739 MO integrals (Spin case AAAA) were written to HF2AA. + 126739 MO integrals (Spin case BBBB) were written to HF2BB. + 252289 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 495047 AO integrals were read. + 580716 MO integrals (Spin case AAAA) were written to HF2AA. + 580716 MO integrals (Spin case BBBB) were written to HF2BB. + 1161432 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 824535 AO integrals were read. + 1041621 MO integrals (Spin case AAAA) were written to HF2AA. + 1041621 MO integrals (Spin case BBBB) were written to HF2BB. + 2076430 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1901362 AO integrals were read. + 2287665 MO integrals (Spin case AAAA) were written to HF2AA. + 2287665 MO integrals (Spin case BBBB) were written to HF2BB. + 4575330 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0585454 1 64 15.5575791 3 + 2 -1.3269203 2 65 18.4253407 3 + 3 -1.3269203 3 66 18.4253407 3 + 4 -1.3269203 5 67 0.1188866 4 + 5 -0.1390936 1 68 0.8157164 4 + 6 0.1188866 1 69 2.1889772 4 + 7 0.1188866 1 70 2.1889772 4 + 8 0.3614090 1 71 2.6483640 4 + 9 0.8157164 1 72 6.4795960 4 + 10 0.8157164 1 73 6.4795960 4 + 11 2.1889772 1 74 7.6268519 4 + 12 2.1889772 1 75 18.3546870 4 + 13 2.1889772 1 76 18.3546870 4 + 14 2.3112714 1 77 21.2740725 4 + 15 2.6483640 1 78 -0.0927203 5 + 16 2.6483640 1 79 0.1756301 5 + 17 6.4795960 1 80 0.6500595 5 + 18 6.4795960 1 81 0.6500595 5 + 19 6.4795960 1 82 1.1577472 5 + 20 7.6268519 1 83 2.3864099 5 + 21 7.6268519 1 84 2.3864099 5 + 22 9.4435012 1 85 4.2244273 5 + 23 18.3546870 1 86 5.6614595 5 + 24 18.3546870 1 87 5.6614595 5 + 25 18.3546870 1 88 5.6614595 5 + 26 21.2740725 1 89 6.7451861 5 + 27 21.2740725 1 90 6.7451861 5 + 28 59.0400596 1 91 14.9400413 5 + 29 -0.0927203 2 92 15.5575791 5 + 30 0.1756301 2 93 15.5575791 5 + 31 0.6500595 2 94 15.5575791 5 + 32 0.6500595 2 95 18.4253407 5 + 33 1.1577472 2 96 18.4253407 5 + 34 2.3864099 2 97 0.1188866 6 + 35 2.3864099 2 98 0.8157164 6 + 36 4.2244273 2 99 2.1889772 6 + 37 5.6614595 2 100 2.1889772 6 + 38 5.6614595 2 101 2.6483640 6 + 39 5.6614595 2 102 6.4795960 6 + 40 6.7451861 2 103 6.4795960 6 + 41 6.7451861 2 104 7.6268519 6 + 42 14.9400413 2 105 18.3546870 6 + 43 15.5575791 2 106 18.3546870 6 + 44 15.5575791 2 107 21.2740725 6 + 45 15.5575791 2 108 0.1188866 7 + 46 18.4253407 2 109 0.8157164 7 + 47 18.4253407 2 110 2.1889772 7 + 48 -0.0927203 3 111 2.1889772 7 + 49 0.1756301 3 112 2.6483640 7 + 50 0.6500595 3 113 6.4795960 7 + 51 0.6500595 3 114 6.4795960 7 + 52 1.1577472 3 115 7.6268519 7 + 53 2.3864099 3 116 18.3546870 7 + 54 2.3864099 3 117 18.3546870 7 + 55 4.2244273 3 118 21.2740725 7 + 56 5.6614595 3 119 0.6500595 8 + 57 5.6614595 3 120 2.3864099 8 + 58 5.6614595 3 121 5.6614595 8 + 59 6.7451861 3 122 5.6614595 8 + 60 6.7451861 3 123 6.7451861 8 + 61 14.9400413 3 124 15.5575791 8 + 62 15.5575791 3 125 15.5575791 8 + 63 15.5575791 3 126 18.4253407 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5426228 1 64 18.5393319 3 + 2 -0.1246411 1 65 18.5393319 3 + 3 0.1303993 1 66 0.1303993 4 + 4 0.1303993 1 67 0.8945007 4 + 5 0.4088727 1 68 2.2008096 4 + 6 0.8945007 1 69 2.2008096 4 + 7 0.8945007 1 70 2.8118484 4 + 8 2.2008096 1 71 6.5298776 4 + 9 2.2008096 1 72 6.5298776 4 + 10 2.2008096 1 73 7.7977811 4 + 11 2.4205921 1 74 18.4405776 4 + 12 2.8118484 1 75 18.4405776 4 + 13 2.8118484 1 76 21.3923406 4 + 14 6.5298776 1 77 -0.3832053 5 + 15 6.5298776 1 78 -0.0729204 5 + 16 6.5298776 1 79 0.2396730 5 + 17 7.7977811 1 80 0.6560911 5 + 18 7.7977811 1 81 0.6560911 5 + 19 9.5640434 1 82 1.2899689 5 + 20 18.4405776 1 83 2.4322726 5 + 21 18.4405776 1 84 2.4322726 5 + 22 18.4405776 1 85 4.3820568 5 + 23 21.3923406 1 86 5.6823202 5 + 24 21.3923406 1 87 5.6823202 5 + 25 59.0896861 1 88 5.6823202 5 + 26 -0.3832053 2 89 6.8498793 5 + 27 -0.0729204 2 90 6.8498793 5 + 28 0.2396730 2 91 15.0566582 5 + 29 0.6560911 2 92 15.6107466 5 + 30 0.6560911 2 93 15.6107466 5 + 31 1.2899689 2 94 15.6107466 5 + 32 2.4322726 2 95 18.5393319 5 + 33 2.4322726 2 96 18.5393319 5 + 34 4.3820568 2 97 0.1303993 6 + 35 5.6823202 2 98 0.8945007 6 + 36 5.6823202 2 99 2.2008096 6 + 37 5.6823202 2 100 2.2008096 6 + 38 6.8498793 2 101 2.8118484 6 + 39 6.8498793 2 102 6.5298776 6 + 40 15.0566582 2 103 6.5298776 6 + 41 15.6107466 2 104 7.7977811 6 + 42 15.6107466 2 105 18.4405776 6 + 43 15.6107466 2 106 18.4405776 6 + 44 18.5393319 2 107 21.3923406 6 + 45 18.5393319 2 108 0.1303993 7 + 46 -0.3832053 3 109 0.8945007 7 + 47 -0.0729204 3 110 2.2008096 7 + 48 0.2396730 3 111 2.2008096 7 + 49 0.6560911 3 112 2.8118484 7 + 50 0.6560911 3 113 6.5298776 7 + 51 1.2899689 3 114 6.5298776 7 + 52 2.4322726 3 115 7.7977811 7 + 53 2.4322726 3 116 18.4405776 7 + 54 4.3820568 3 117 18.4405776 7 + 55 5.6823202 3 118 21.3923406 7 + 56 5.6823202 3 119 0.6560911 8 + 57 5.6823202 3 120 2.4322726 8 + 58 6.8498793 3 121 5.6823202 8 + 59 6.8498793 3 122 5.6823202 8 + 60 15.0566582 3 123 6.8498793 8 + 61 15.6107466 3 124 15.6107466 8 + 62 15.6107466 3 125 15.6107466 8 + 63 15.6107466 3 126 18.5393319 8 +------------------------------------------------------------------------ + -2.05854537206467 -1.32692029473651 -1.32692029473652 + -1.32692029473651 -0.139093607974077 0.118886566573541 + 0.118886566573553 0.361409014761299 0.815716398583541 + 0.815716398583545 2.18897718487710 2.18897718487711 + 2.18897718487711 2.31127142580783 2.64836397083336 + 2.64836397083339 6.47959597146328 6.47959597146331 + 6.47959597146331 7.62685185132798 7.62685185132807 + 9.44350118513334 18.3546869958574 18.3546869958574 + 18.3546869958574 21.2740725065549 21.2740725065550 + 59.0400596295935 -9.272029324003071E-002 0.175630086874856 + 0.650059463605752 0.650059463605758 1.15774717064212 + 2.38640991171071 2.38640991171071 4.22442726631513 + 5.66145951156361 5.66145951156362 5.66145951156363 + 6.74518610540982 6.74518610540983 14.9400413315462 + 15.5575791233700 15.5575791233700 15.5575791233701 + 18.4253407337360 18.4253407337361 -9.272029324002608E-002 + 0.175630086874857 0.650059463605757 0.650059463605762 + 1.15774717064210 2.38640991171071 2.38640991171071 + 4.22442726631518 5.66145951156360 5.66145951156361 + 5.66145951156364 6.74518610540981 6.74518610540983 + 14.9400413315453 15.5575791233700 15.5575791233700 + 15.5575791233701 18.4253407337361 18.4253407337361 + 0.118886566573548 0.815716398583551 2.18897718487711 + 2.18897718487712 2.64836397083341 6.47959597146333 + 6.47959597146335 7.62685185132804 18.3546869958573 + 18.3546869958574 21.2740725065549 -9.272029324003063E-002 + 0.175630086874858 0.650059463605753 0.650059463605769 + 1.15774717064212 2.38640991171071 2.38640991171072 + 4.22442726631515 5.66145951156362 5.66145951156362 + 5.66145951156364 6.74518610540980 6.74518610540983 + 14.9400413315458 15.5575791233700 15.5575791233701 + 15.5575791233701 18.4253407337360 18.4253407337360 + 0.118886566573554 0.815716398583558 2.18897718487711 + 2.18897718487713 2.64836397083337 6.47959597146335 + 6.47959597146336 7.62685185132803 18.3546869958573 + 18.3546869958574 21.2740725065549 0.118886566573553 + 0.815716398583551 2.18897718487711 2.18897718487713 + 2.64836397083339 6.47959597146332 6.47959597146337 + 7.62685185132805 18.3546869958573 18.3546869958574 + 21.2740725065549 0.650059463605764 2.38640991171071 + 5.66145951156363 5.66145951156363 6.74518610540984 + 15.5575791233700 15.5575791233700 18.4253407337361 + -1.54262282835833 -0.124641104475800 0.130399265614459 + 0.130399265614462 0.408872685454068 0.894500676024135 + 0.894500676024148 2.20080963508055 2.20080963508055 + 2.20080963508056 2.42059208979624 2.81184841594632 + 2.81184841594632 6.52987760770036 6.52987760770039 + 6.52987760770039 7.79778108530815 7.79778108530822 + 9.56404343395644 18.4405776154068 18.4405776154068 + 18.4405776154069 21.3923406197828 21.3923406197829 + 59.0896861197720 -0.383205328073114 -7.292041896513367E-002 + 0.239673008323327 0.656091117188059 0.656091117188073 + 1.28996886053434 2.43227259115466 2.43227259115469 + 4.38205680132863 5.68232024915392 5.68232024915393 + 5.68232024915395 6.84987934160060 6.84987934160061 + 15.0566582381953 15.6107466223005 15.6107466223006 + 15.6107466223006 18.5393319112812 18.5393319112813 + -0.383205328073117 -7.292041896511971E-002 0.239673008323308 + 0.656091117188065 0.656091117188070 1.28996886053433 + 2.43227259115465 2.43227259115466 4.38205680132868 + 5.68232024915391 5.68232024915392 5.68232024915394 + 6.84987934160059 6.84987934160061 15.0566582381948 + 15.6107466223006 15.6107466223006 15.6107466223006 + 18.5393319112813 18.5393319112813 0.130399265614448 + 0.894500676024143 2.20080963508056 2.20080963508057 + 2.81184841594634 6.52987760770040 6.52987760770043 + 7.79778108530820 18.4405776154068 18.4405776154068 + 21.3923406197827 -0.383205328073110 -7.292041896512183E-002 + 0.239673008323329 0.656091117188064 0.656091117188067 + 1.28996886053433 2.43227259115467 2.43227259115468 + 4.38205680132867 5.68232024915392 5.68232024915393 + 5.68232024915394 6.84987934160058 6.84987934160060 + 15.0566582381951 15.6107466223005 15.6107466223006 + 15.6107466223006 18.5393319112812 18.5393319112812 + 0.130399265614436 0.894500676024135 2.20080963508056 + 2.20080963508057 2.81184841594632 6.52987760770042 + 6.52987760770044 7.79778108530818 18.4405776154067 + 18.4405776154068 21.3923406197827 0.130399265614446 + 0.894500676024144 2.20080963508056 2.20080963508058 + 2.81184841594633 6.52987760770040 6.52987760770044 + 7.79778108530820 18.4405776154067 18.4405776154068 + 21.3923406197827 0.656091117188070 2.43227259115467 + 5.68232024915394 5.68232024915395 6.84987934160060 + 15.6107466223005 15.6107466223006 18.5393319112812 + @CHECKOUT-I, Total execution time (CPU/WALL): 19.47/ 284.76 seconds. +--executable xvtran finished with status 0 in 284.80 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3546312 + PPPH 464151 + PPHH 15576 + PHPH 9996 + PHHH 690 + HHHH 16 + + TOTAL 4036741 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3907971 + PPPH 126417 + PPHH 1164 + PHPH 1164 + PHHH 24 + HHHH 1 + + TOTAL 4036741 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 7437762 + PPPH1H 487371 + PPPH2H 120402 + PPHH 8053 + PHPH1P 1104 + PHPH2P 10515 + PHHH1P 81 + PHHH2P 189 + HHHH 4 + + TOTAL 8065481 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372454509059 a.u. + E2(AA) = -0.032201225590 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.080007976777 a.u. + E2(SINGLE) = -0.002987801990 a.u. + E2(TOT) = -0.112209202367 a.u. + Total MP2 energy = -74.487651513416 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 52 33]-0.01111 [ 4 3 82 52]-0.01111 [ 4 2 82 33]-0.01111 +[ 4 3 109 9] 0.01027 [ 3 2 71 16] 0.00985 [ 4 2 98 10] 0.00973 +[ 4 2 101 15] 0.00970 [ 4 3 112 9]-0.00862 [ 3 2 68 16]-0.00850 +[ 4 2 98 15]-0.00837 [ 3 2 52 30]-0.00837 [ 4 3 79 52]-0.00837 +[ 4 2 82 30]-0.00837 [ 4 3 82 49]-0.00837 [ 4 2 79 33]-0.00837 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 5580 symmetry allowed elements): 0.0680895932. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 10 26]-0.02072 [ 3 1 9 46]-0.01964 [ 4 1 15 77]-0.01868 +[ 3 1 16 46]-0.01840 [ 4 1 98 26] 0.01818 [ 2 1 68 46] 0.01818 +[ 4 1 109 46] 0.01818 [ 2 1 98 77] 0.01818 [ 3 1 68 26] 0.01818 +[ 3 1 109 77] 0.01818 [ 4 1 101 26]-0.01663 [ 4 1 112 46]-0.01663 +[ 2 1 71 46]-0.01663 [ 3 1 71 26]-0.01663 [ 2 1 101 77]-0.01663 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 8053 symmetry allowed elements): 0.1172152333. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.07/ 74.16 seconds. +--executable xintprc finished with status 0 in 74.24 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.115252837261 a.u. + transposing abij + The total correlation energy is -0.126858469028 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.46790994E-02. + Largest element of DIIS residual : -0.46790994E-02. + transposing abij + The total correlation energy is -0.129294351297 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14486248E-02. + Largest element of DIIS residual : -0.69085853E-03. + transposing abij + The total correlation energy is -0.130132573582 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.34700253E-03. + Largest element of DIIS residual : 0.36472866E-03. + transposing abij + The total correlation energy is -0.130228676125 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.12896257E-03. + Largest element of DIIS residual : 0.77067912E-04. + transposing abij + The total correlation energy is -0.130241214158 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.38055924E-04. + Largest element of DIIS residual : -0.12883567E-04. + transposing abij + The total correlation energy is -0.130241831864 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.81318278E-05. + Largest element of DIIS residual : 0.63176701E-05. + transposing abij + The total correlation energy is -0.130242419265 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.15949834E-05. + Largest element of DIIS residual : 0.40276810E-06. + transposing abij + The total correlation energy is -0.130242568632 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.21549335E-06. + Largest element of DIIS residual : 0.85347488E-07. + transposing abij + The total correlation energy is -0.130242578168 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.65703142E-07. + Largest element of DIIS residual : 0.41248837E-07. + transposing abij + The total correlation energy is -0.130242580800 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.14759175E-07. + Largest element of DIIS residual : 0.11927232E-07. + transposing abij + The total correlation energy is -0.130242582640 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.58488796E-08. + Largest element of DIIS residual : -0.45796335E-08. + transposing abij + The total correlation energy is -0.130242583786 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.71709347E-09. + Largest element of DIIS residual : 0.85978422E-09. + transposing abij + The total correlation energy is -0.130242584129 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.93342489E-09. + Largest element of DIIS residual : 0.34585751E-09. + transposing abij + The total correlation energy is -0.130242584297 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.28059543E-09. + Largest element of DIIS residual : -0.15095130E-09. + transposing abij + The total correlation energy is -0.130242584360 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.65569715E-10. + Largest element of DIIS residual : -0.17779850E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.130242584368 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ] 0.01949 [ 1 5 ]-0.01484 [ 1 14 ]-0.01145 +[ 2 33 ] 0.00145 [ 3 52 ] 0.00145 [ 4 82 ] 0.00145 +[ 4 85 ] 0.00119 [ 2 36 ] 0.00119 [ 3 55 ] 0.00119 +[ 1 22 ] 0.00080 [ 3 48 ]-0.00076 [ 2 29 ]-0.00076 +[ 4 78 ]-0.00076 [ 4 79 ]-0.00036 [ 2 30 ]-0.00036 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 81 symmetry allowed elements): 0.0272836313. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 52 33]-0.01298 [ 4 3 82 52]-0.01298 [ 4 2 82 33]-0.01298 +[ 4 3 109 9] 0.01070 [ 3 2 71 16] 0.01026 [ 4 2 98 10] 0.01014 +[ 4 2 101 15] 0.01010 [ 3 2 52 30]-0.00994 [ 4 2 82 30]-0.00994 +[ 4 3 79 52]-0.00994 [ 4 3 82 49]-0.00994 [ 4 2 79 33]-0.00994 +[ 3 2 49 33]-0.00994 [ 4 3 112 9]-0.00898 [ 3 2 68 16]-0.00886 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 5580 symmetry allowed elements): 0.0751543702. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ]-0.02234 [ 1 2 ] 0.01894 [ 1 11 ] 0.00900 +[ 1 19 ] 0.00047 [ 1 25 ]-0.00015 [ 1 17 ] 0.00000 +[ 1 18 ]-0.00000 [ 1 20 ]-0.00000 [ 1 22 ]-0.00000 +[ 1 21 ]-0.00000 [ 1 23 ] 0.00000 [ 1 15 ]-0.00000 +[ 1 8 ]-0.00000 [ 1 4 ]-0.00000 [ 1 7 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 24 symmetry allowed elements): 0.0306403023. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 10 26]-0.02764 [ 3 1 9 46]-0.02621 [ 4 1 109 46] 0.02426 +[ 4 1 98 26] 0.02426 [ 2 1 68 46] 0.02426 [ 3 1 68 26] 0.02426 +[ 2 1 98 77] 0.02426 [ 3 1 109 77] 0.02426 [ 4 1 15 77]-0.02263 +[ 3 1 16 46]-0.02229 [ 4 1 9 77] 0.02167 [ 4 1 101 26]-0.02014 +[ 3 1 71 26]-0.02014 [ 4 1 112 46]-0.02014 [ 2 1 71 46]-0.02014 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 8053 symmetry allowed elements): 0.1455201134. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.115252837261 -74.487707346321 DIIS + 1 -0.126858469028 -74.499312978087 DIIS + 2 -0.129294351297 -74.501748860357 DIIS + 3 -0.130132573582 -74.502587082642 DIIS + 4 -0.130228676125 -74.502683185184 DIIS + 5 -0.130241214158 -74.502695723217 DIIS + 6 -0.130241831864 -74.502696340924 DIIS + 7 -0.130242419265 -74.502696928324 DIIS + 8 -0.130242568632 -74.502697077692 DIIS + 9 -0.130242578168 -74.502697087227 DIIS + 10 -0.130242580800 -74.502697089860 DIIS + 11 -0.130242582640 -74.502697091699 DIIS + 12 -0.130242583786 -74.502697092846 DIIS + 13 -0.130242584129 -74.502697093189 DIIS + 14 -0.130242584297 -74.502697093357 DIIS + 15 -0.130242584368 -74.502697093427 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.37245450905937 a.u. + The correlation energy is -0.13024258436811 a.u. + The total energy is -74.50269709342747 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 360.37/ 169.61 seconds. +--executable xvcc finished with status 0 in 169.68 seconds (walltime). + The final electronic energy is -74.502697093427471 a.u. + This computation required 544.69 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 10:18:27 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt b/O+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..94ba8bb --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aV5Z-EMSL_CCSDpT.txt @@ -0,0 +1,1362 @@ +Starting run at: Tue Mar 19 09:53:00 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra38 + Tue Mar 19 09:53:01 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 127 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 35.89 seconds. +--executable xjoda finished with status 0 in 35.96 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 6 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 15 7 + 164200.000000000 2.600000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 24590.0000000000 2.050000000000000E-004 -4.600000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5592.00000000000 1.076000000000000E-003 -2.440000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1582.00000000000 4.522000000000000E-003 -1.031000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 516.100000000000 1.610800000000000E-002 -3.688000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 187.200000000000 4.908500000000000E-002 -1.151400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 73.9300000000000 0.124857000000000 -3.043500000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.2200000000000 0.251686000000000 -6.814700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 13.8100000000000 0.362420000000000 -0.120368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.25600000000000 0.279051000000000 -0.148260000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.77600000000000 6.355200000000000E-002 9.905000000000001E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.13800000000000 1.063000000000000E-003 0.384286000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.460000000000000 1.144000000000000E-003 0.536805000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.182900000000000 -4.000000000000000E-005 0.202687000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.550000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 9 6 + 195.500000000000 9.180000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 46.1600000000000 7.388000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.5800000000000 3.495800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 5.29600000000000 0.115431000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.09400000000000 0.256803000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.847100000000000 0.373938000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.336800000000000 0.343447000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.128500000000000 0.129706000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 4.460000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.87900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.30700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.905000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.355000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.131000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 4.01600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.55400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.601000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.06/ 0.07 SECONDS. + @TWOEL-I, 97999 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 824535 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 495047 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1901362 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 3318943. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 8.14/ 8.29 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.22/ 8.66 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 8.71 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 127 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 26 + 2 20 + 3 20 + 4 11 + 5 20 + 6 11 + 7 11 + 8 8 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 1077901 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.187517629461311 0.9112441383D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.169125538035743 0.9030792745D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.124190472062608 0.1843498681D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.344865179611872 0.8633430277D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.370456709773521 0.2378809184D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372400327656095 0.4100764546D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372452668629663 0.5267413736D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372453876753355 0.1113824954D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372454508436874 0.5138066838D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372454509058144 0.2283170666D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372454509059111 0.9097762073D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372454509059224 0.2938092854D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372454509059210 0.2209758238D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000001 + E(ROHF)= -74.372454509059367 0.6901812455D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4116046699 -582.6393838811 Ag Ag (1) + 2 2 -2.0585453721 -56.0158673655 Ag Ag (1) + 3 47 -1.3269202947 -36.1073368813 T1u B3u (3) + 4 78 -1.3269202947 -36.1073368813 T1u B1u (5) + 5 27 -1.3269202947 -36.1073368813 T1u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1390936080 -3.7849294951 Ag Ag (1) + 7 28 -0.0927202932 -2.5230474483 T1u B2u (2) + 8 79 -0.0927202932 -2.5230474483 T1u B1u (5) + 9 48 -0.0927202932 -2.5230474483 T1u B3u (3) + 10 4 0.1188865666 3.2350679441 Hg Ag (1) + 11 67 0.1188865666 3.2350679441 Hg B1g (4) + 12 109 0.1188865666 3.2350679441 Hg B2g (7) + 13 5 0.1188865666 3.2350679441 Hg Ag (1) + 14 98 0.1188865666 3.2350679441 Hg B3g (6) + 15 29 0.1756300869 4.7791376305 T1u B2u (2) + 16 49 0.1756300869 4.7791376305 T1u B3u (3) + 17 80 0.1756300869 4.7791376305 T1u B1u (5) + 18 6 0.3614090148 9.8344392649 Ag Ag (1) + 19 30 0.6500594636 17.6890172970 u B2u (2) + 20 81 0.6500594636 17.6890172970 u B1u (5) + 21 50 0.6500594636 17.6890172970 u B3u (3) + 22 31 0.6500594636 17.6890172970 u B2u (2) + 23 51 0.6500594636 17.6890172970 u B3u (3) + 24 120 0.6500594636 17.6890172970 u Au (8) + 25 82 0.6500594636 17.6890172970 u B1u (5) + 26 7 0.8157163986 22.1967716675 Hg Ag (1) + 27 8 0.8157163986 22.1967716675 Hg Ag (1) + 28 110 0.8157163986 22.1967716675 Hg B2g (7) + 29 68 0.8157163986 22.1967716675 Hg B1g (4) + 30 99 0.8157163986 22.1967716675 Hg B3g (6) + 31 52 1.1577471706 31.5039021406 T1u B3u (3) + 32 83 1.1577471706 31.5039021406 T1u B1u (5) + 33 32 1.1577471706 31.5039021406 T1u B2u (2) + 34 9 2.1889771849 59.5650974315 g Ag (1) + 35 10 2.1889771849 59.5650974315 g Ag (1) + 36 11 2.1889771849 59.5650974315 g Ag (1) + 37 69 2.1889771849 59.5650974315 g B1g (4) + 38 111 2.1889771849 59.5650974315 g B2g (7) + 39 100 2.1889771849 59.5650974315 g B3g (6) + 40 70 2.1889771849 59.5650974315 g B1g (4) + 41 101 2.1889771849 59.5650974315 g B3g (6) + 42 112 2.1889771849 59.5650974315 g B2g (7) + 43 12 2.3112714258 62.8928929091 Ag Ag (1) + 44 53 2.3864099117 64.9375150571 u B3u (3) + 45 54 2.3864099117 64.9375150571 u B3u (3) + 46 33 2.3864099117 64.9375150571 u B2u (2) + 47 84 2.3864099117 64.9375150571 u B1u (5) + 48 121 2.3864099117 64.9375150571 u Au (8) + 49 34 2.3864099117 64.9375150571 u B2u (2) + 50 85 2.3864099117 64.9375150571 u B1u (5) + 51 13 2.6483639708 72.0656473931 Hg Ag (1) + 52 102 2.6483639708 72.0656473931 Hg B3g (6) + 53 14 2.6483639708 72.0656473931 Hg Ag (1) + 54 113 2.6483639708 72.0656473931 Hg B2g (7) + 55 71 2.6483639708 72.0656473931 Hg B1g (4) + 56 35 4.2244272663 114.9525099891 T1u B2u (2) + 57 86 4.2244272663 114.9525099891 T1u B1u (5) + 58 55 4.2244272663 114.9525099891 T1u B3u (3) + 59 56 5.6614595116 154.0561453727 B3u (3) + 60 57 5.6614595116 154.0561453727 B3u (3) + 61 36 5.6614595116 154.0561453727 B2u (2) + 62 87 5.6614595116 154.0561453727 B1u (5) + 63 88 5.6614595116 154.0561453727 B1u (5) + 64 37 5.6614595116 154.0561453727 B2u (2) + 65 38 5.6614595116 154.0561453727 B2u (2) + 66 122 5.6614595116 154.0561453727 Au (8) + 67 123 5.6614595116 154.0561453727 Au (8) + 68 58 5.6614595116 154.0561453727 B3u (3) + 69 89 5.6614595116 154.0561453727 B1u (5) + 70 15 6.4795959715 176.3187702566 g Ag (1) + 71 16 6.4795959715 176.3187702566 g Ag (1) + 72 17 6.4795959715 176.3187702566 g Ag (1) + 73 114 6.4795959715 176.3187702566 g B2g (7) + 74 72 6.4795959715 176.3187702566 g B1g (4) + 75 103 6.4795959715 176.3187702566 g B3g (6) + 76 73 6.4795959715 176.3187702566 g B1g (4) + 77 104 6.4795959715 176.3187702566 g B3g (6) + 78 115 6.4795959715 176.3187702566 g B2g (7) + 79 90 6.7451861054 183.5458452187 u B1u (5) + 80 59 6.7451861054 183.5458452187 u B3u (3) + 81 39 6.7451861054 183.5458452187 u B2u (2) + 82 91 6.7451861054 183.5458452187 u B1u (5) + 83 40 6.7451861054 183.5458452187 u B2u (2) + 84 60 6.7451861054 183.5458452187 u B3u (3) + 85 124 6.7451861054 183.5458452187 u Au (8) + 86 18 7.6268518513 207.5371898615 Hg Ag (1) + 87 105 7.6268518513 207.5371898615 Hg B3g (6) + 88 74 7.6268518513 207.5371898615 Hg B1g (4) + 89 116 7.6268518513 207.5371898615 Hg B2g (7) + 90 19 7.6268518513 207.5371898615 Hg Ag (1) + 91 20 9.4435011851 256.9707313870 Ag Ag (1) + 92 61 14.9400413315 406.5391926845 T1u B3u (3) + 93 92 14.9400413315 406.5391926845 T1u B1u (5) + 94 41 14.9400413315 406.5391926846 T1u B2u (2) + 95 125 15.5575791234 423.3432503019 Au (8) + 96 42 15.5575791234 423.3432503019 B2u (2) + 97 93 15.5575791234 423.3432503019 B1u (5) + 98 126 15.5575791234 423.3432503019 Au (8) + 99 62 15.5575791234 423.3432503019 B3u (3) + 100 43 15.5575791234 423.3432503019 B2u (2) + 101 63 15.5575791234 423.3432503019 B3u (3) + 102 94 15.5575791234 423.3432503019 B3u (5) + 103 64 15.5575791234 423.3432503019 B1u (3) + 104 95 15.5575791234 423.3432503019 B1u (5) + 105 44 15.5575791234 423.3432503019 B2u (2) + 106 106 18.3546869959 499.4564250313 g B3g (6) + 107 117 18.3546869959 499.4564250313 g B2g (7) + 108 75 18.3546869959 499.4564250313 g B1g (4) + 109 76 18.3546869959 499.4564250313 g B1g (4) + 110 21 18.3546869959 499.4564250313 g Ag (1) + 111 118 18.3546869959 499.4564250313 g B2g (7) + 112 107 18.3546869959 499.4564250313 g B3g (6) + 113 22 18.3546869959 499.4564250313 g Ag (1) + 114 23 18.3546869959 499.4564250313 g Ag (1) + 115 96 18.4253407337 501.3790109813 u B1u (5) + 116 45 18.4253407337 501.3790109813 u B2u (2) + 117 97 18.4253407337 501.3790109813 u B1u (5) + 118 65 18.4253407337 501.3790109813 u B3u (3) + 119 127 18.4253407337 501.3790109813 u Au (8) + 120 66 18.4253407337 501.3790109813 u B3u (3) + 121 46 18.4253407337 501.3790109813 u B2u (2) + 122 77 21.2740725066 578.8969434553 Hg B1g (4) + 123 24 21.2740725066 578.8969434553 Hg Ag (1) + 124 108 21.2740725066 578.8969434553 Hg B3g (6) + 125 119 21.2740725066 578.8969434553 Hg B2g (7) + 126 25 21.2740725066 578.8969434553 Hg Ag (1) + 127 26 59.0400596296 1606.5616985397 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815984120 -579.1017337536 Ag Ag (1) + 2 2 -1.5426228284 -41.9769012241 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 47 -0.3832053281 -10.4275471031 T1u B3u (3) + 4 27 -0.3832053281 -10.4275471031 T1u B2u (2) + 5 78 -0.3832053281 -10.4275471031 T1u B1u (5) + 6 3 -0.1246411045 -3.3916568813 Ag Ag (1) + 7 28 -0.0729204190 -1.9842654781 T1u B2u (2) + 8 79 -0.0729204190 -1.9842654781 T1u B1u (5) + 9 48 -0.0729204190 -1.9842654781 T1u B3u (3) + 10 98 0.1303992656 3.5483444117 Hg B3g (6) + 11 109 0.1303992656 3.5483444117 Hg B2g (7) + 12 67 0.1303992656 3.5483444117 Hg B1g (4) + 13 4 0.1303992656 3.5483444117 Hg Ag (1) + 14 5 0.1303992656 3.5483444117 Hg Ag (1) + 15 49 0.2396730083 6.5218341201 T1u B3u (3) + 16 29 0.2396730083 6.5218341201 T1u B2u (2) + 17 80 0.2396730083 6.5218341201 T1u B1u (5) + 18 6 0.4088726855 11.1259914057 Ag Ag (1) + 19 30 0.6560911172 17.8531469351 u B2u (2) + 20 81 0.6560911172 17.8531469351 u B1u (5) + 21 50 0.6560911172 17.8531469351 u B3u (3) + 22 82 0.6560911172 17.8531469351 u B1u (5) + 23 51 0.6560911172 17.8531469351 u B3u (3) + 24 120 0.6560911172 17.8531469351 u Au (8) + 25 31 0.6560911172 17.8531469351 u B2u (2) + 26 99 0.8945006760 24.3406008469 Hg B3g (6) + 27 7 0.8945006760 24.3406008469 Hg Ag (1) + 28 68 0.8945006760 24.3406008469 Hg B1g (4) + 29 110 0.8945006760 24.3406008469 Hg B2g (7) + 30 8 0.8945006760 24.3406008469 Hg Ag (1) + 31 52 1.2899688605 35.1018372381 T1u B3u (3) + 32 83 1.2899688605 35.1018372381 T1u B1u (5) + 33 32 1.2899688605 35.1018372381 T1u B2u (2) + 34 9 2.2008096351 59.8870747706 g Ag (1) + 35 10 2.2008096351 59.8870747706 g Ag (1) + 36 100 2.2008096351 59.8870747706 g B3g (6) + 37 11 2.2008096351 59.8870747706 g Ag (1) + 38 111 2.2008096351 59.8870747706 g B2g (7) + 39 69 2.2008096351 59.8870747706 g B1g (4) + 40 70 2.2008096351 59.8870747706 g B1g (4) + 41 101 2.2008096351 59.8870747706 g B3g (6) + 42 112 2.2008096351 59.8870747706 g B2g (7) + 43 12 2.4205920898 65.8676594105 Ag Ag (1) + 44 53 2.4322725912 66.1855020112 u B3u (3) + 45 54 2.4322725912 66.1855020112 u B3u (3) + 46 33 2.4322725912 66.1855020112 u B2u (2) + 47 121 2.4322725912 66.1855020112 u Au (8) + 48 84 2.4322725912 66.1855020112 u B1u (5) + 49 85 2.4322725912 66.1855020112 u B1u (5) + 50 34 2.4322725912 66.1855020112 u B2u (2) + 51 13 2.8118484159 76.5142853090 Hg Ag (1) + 52 102 2.8118484159 76.5142853090 Hg B3g (6) + 53 14 2.8118484159 76.5142853090 Hg Ag (1) + 54 113 2.8118484159 76.5142853090 Hg B2g (7) + 55 71 2.8118484159 76.5142853090 Hg B1g (4) + 56 35 4.3820568013 119.2418277015 T1u B2u (2) + 57 86 4.3820568013 119.2418277015 T1u B1u (5) + 58 55 4.3820568013 119.2418277015 T1u B3u (3) + 59 56 5.6823202492 154.6237949013 B3u (3) + 60 87 5.6823202492 154.6237949013 B1u (5) + 61 57 5.6823202492 154.6237949013 B3u (3) + 62 36 5.6823202492 154.6237949013 B2u (2) + 63 88 5.6823202492 154.6237949013 B2u (5) + 64 37 5.6823202492 154.6237949013 B1u (2) + 65 122 5.6823202492 154.6237949013 Au (8) + 66 58 5.6823202492 154.6237949013 B3u (3) + 67 89 5.6823202492 154.6237949013 B1u (5) + 68 38 5.6823202492 154.6237949013 B2u (2) + 69 123 5.6823202492 154.6237949013 Au (8) + 70 15 6.5298776077 177.6870031382 g Ag (1) + 71 16 6.5298776077 177.6870031382 g Ag (1) + 72 17 6.5298776077 177.6870031382 g Ag (1) + 73 114 6.5298776077 177.6870031382 g B2g (7) + 74 72 6.5298776077 177.6870031382 g B1g (4) + 75 103 6.5298776077 177.6870031382 g B3g (6) + 76 73 6.5298776077 177.6870031382 g B1g (4) + 77 115 6.5298776077 177.6870031382 g B2g (7) + 78 104 6.5298776077 177.6870031382 g B3g (6) + 79 90 6.8498793416 186.3946930080 u B1u (5) + 80 59 6.8498793416 186.3946930080 u B3u (3) + 81 39 6.8498793416 186.3946930080 u B2u (2) + 82 124 6.8498793416 186.3946930080 u Au (8) + 83 91 6.8498793416 186.3946930080 u B1u (5) + 84 60 6.8498793416 186.3946930080 u B3u (3) + 85 40 6.8498793416 186.3946930080 u B2u (2) + 86 18 7.7977810853 212.1884107816 Hg Ag (1) + 87 105 7.7977810853 212.1884107816 Hg B3g (6) + 88 116 7.7977810853 212.1884107816 Hg B2g (7) + 89 74 7.7977810853 212.1884107816 Hg B1g (4) + 90 19 7.7977810853 212.1884107816 Hg Ag (1) + 91 20 9.5640434340 260.2508527356 Ag Ag (1) + 92 61 15.0566582382 409.7125000423 T1u B3u (3) + 93 92 15.0566582382 409.7125000423 T1u B1u (5) + 94 41 15.0566582382 409.7125000423 T1u B2u (2) + 95 125 15.6107466223 424.7900114997 Au (8) + 96 42 15.6107466223 424.7900114997 B2u (2) + 97 93 15.6107466223 424.7900114997 B1u (5) + 98 62 15.6107466223 424.7900114997 B3u (3) + 99 126 15.6107466223 424.7900114997 Au (8) + 100 63 15.6107466223 424.7900114997 B3u (3) + 101 94 15.6107466223 424.7900114997 B1u (5) + 102 43 15.6107466223 424.7900114997 B2u (2) + 103 64 15.6107466223 424.7900114997 B3u (3) + 104 95 15.6107466223 424.7900114997 B1u (5) + 105 44 15.6107466223 424.7900114997 B2u (2) + 106 117 18.4405776154 501.7936276103 g B2g (7) + 107 106 18.4405776154 501.7936276103 g B3g (6) + 108 75 18.4405776154 501.7936276103 g B1g (4) + 109 76 18.4405776154 501.7936276103 g B1g (4) + 110 21 18.4405776154 501.7936276103 g Ag (1) + 111 118 18.4405776154 501.7936276103 g B2g (7) + 112 22 18.4405776154 501.7936276103 g Ag (1) + 113 107 18.4405776154 501.7936276103 g B3g (6) + 114 23 18.4405776154 501.7936276103 g Ag (1) + 115 96 18.5393319113 504.4808686177 u B1u (5) + 116 97 18.5393319113 504.4808686177 u B1u (5) + 117 45 18.5393319113 504.4808686177 u B2u (2) + 118 127 18.5393319113 504.4808686177 u Au (8) + 119 65 18.5393319113 504.4808686177 u B3u (3) + 120 46 18.5393319113 504.4808686177 u B2u (2) + 121 66 18.5393319113 504.4808686177 u B3u (3) + 122 77 21.3923406198 582.1151824283 Hg B1g (4) + 123 108 21.3923406198 582.1151824283 Hg B3g (6) + 124 119 21.3923406198 582.1151824283 Hg B2g (7) + 125 24 21.3923406198 582.1151824283 Hg Ag (1) + 126 25 21.3923406198 582.1151824283 Hg Ag (1) + 127 26 59.0896861198 1607.9121039908 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 3.86/ 1.98 seconds. +--executable xvscf finished with status 0 in 2.02 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 126 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 126 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 97999 AO integrals were read. + 126739 MO integrals (Spin case AAAA) were written to HF2AA. + 126739 MO integrals (Spin case BBBB) were written to HF2BB. + 252289 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 495047 AO integrals were read. + 580716 MO integrals (Spin case AAAA) were written to HF2AA. + 580716 MO integrals (Spin case BBBB) were written to HF2BB. + 1161432 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 824535 AO integrals were read. + 1041621 MO integrals (Spin case AAAA) were written to HF2AA. + 1041621 MO integrals (Spin case BBBB) were written to HF2BB. + 2076430 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1901362 AO integrals were read. + 2287665 MO integrals (Spin case AAAA) were written to HF2AA. + 2287665 MO integrals (Spin case BBBB) were written to HF2BB. + 4575330 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0585454 1 64 15.5575791 3 + 2 -1.3269203 2 65 18.4253407 3 + 3 -1.3269203 3 66 18.4253407 3 + 4 -1.3269203 5 67 0.1188866 4 + 5 -0.1390936 1 68 0.8157164 4 + 6 0.1188866 1 69 2.1889772 4 + 7 0.1188866 1 70 2.1889772 4 + 8 0.3614090 1 71 2.6483640 4 + 9 0.8157164 1 72 6.4795960 4 + 10 0.8157164 1 73 6.4795960 4 + 11 2.1889772 1 74 7.6268519 4 + 12 2.1889772 1 75 18.3546870 4 + 13 2.1889772 1 76 18.3546870 4 + 14 2.3112714 1 77 21.2740725 4 + 15 2.6483640 1 78 -0.0927203 5 + 16 2.6483640 1 79 0.1756301 5 + 17 6.4795960 1 80 0.6500595 5 + 18 6.4795960 1 81 0.6500595 5 + 19 6.4795960 1 82 1.1577472 5 + 20 7.6268519 1 83 2.3864099 5 + 21 7.6268519 1 84 2.3864099 5 + 22 9.4435012 1 85 4.2244273 5 + 23 18.3546870 1 86 5.6614595 5 + 24 18.3546870 1 87 5.6614595 5 + 25 18.3546870 1 88 5.6614595 5 + 26 21.2740725 1 89 6.7451861 5 + 27 21.2740725 1 90 6.7451861 5 + 28 59.0400596 1 91 14.9400413 5 + 29 -0.0927203 2 92 15.5575791 5 + 30 0.1756301 2 93 15.5575791 5 + 31 0.6500595 2 94 15.5575791 5 + 32 0.6500595 2 95 18.4253407 5 + 33 1.1577472 2 96 18.4253407 5 + 34 2.3864099 2 97 0.1188866 6 + 35 2.3864099 2 98 0.8157164 6 + 36 4.2244273 2 99 2.1889772 6 + 37 5.6614595 2 100 2.1889772 6 + 38 5.6614595 2 101 2.6483640 6 + 39 5.6614595 2 102 6.4795960 6 + 40 6.7451861 2 103 6.4795960 6 + 41 6.7451861 2 104 7.6268519 6 + 42 14.9400413 2 105 18.3546870 6 + 43 15.5575791 2 106 18.3546870 6 + 44 15.5575791 2 107 21.2740725 6 + 45 15.5575791 2 108 0.1188866 7 + 46 18.4253407 2 109 0.8157164 7 + 47 18.4253407 2 110 2.1889772 7 + 48 -0.0927203 3 111 2.1889772 7 + 49 0.1756301 3 112 2.6483640 7 + 50 0.6500595 3 113 6.4795960 7 + 51 0.6500595 3 114 6.4795960 7 + 52 1.1577472 3 115 7.6268519 7 + 53 2.3864099 3 116 18.3546870 7 + 54 2.3864099 3 117 18.3546870 7 + 55 4.2244273 3 118 21.2740725 7 + 56 5.6614595 3 119 0.6500595 8 + 57 5.6614595 3 120 2.3864099 8 + 58 5.6614595 3 121 5.6614595 8 + 59 6.7451861 3 122 5.6614595 8 + 60 6.7451861 3 123 6.7451861 8 + 61 14.9400413 3 124 15.5575791 8 + 62 15.5575791 3 125 15.5575791 8 + 63 15.5575791 3 126 18.4253407 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5426228 1 64 18.5393319 3 + 2 -0.1246411 1 65 18.5393319 3 + 3 0.1303993 1 66 0.1303993 4 + 4 0.1303993 1 67 0.8945007 4 + 5 0.4088727 1 68 2.2008096 4 + 6 0.8945007 1 69 2.2008096 4 + 7 0.8945007 1 70 2.8118484 4 + 8 2.2008096 1 71 6.5298776 4 + 9 2.2008096 1 72 6.5298776 4 + 10 2.2008096 1 73 7.7977811 4 + 11 2.4205921 1 74 18.4405776 4 + 12 2.8118484 1 75 18.4405776 4 + 13 2.8118484 1 76 21.3923406 4 + 14 6.5298776 1 77 -0.3832053 5 + 15 6.5298776 1 78 -0.0729204 5 + 16 6.5298776 1 79 0.2396730 5 + 17 7.7977811 1 80 0.6560911 5 + 18 7.7977811 1 81 0.6560911 5 + 19 9.5640434 1 82 1.2899689 5 + 20 18.4405776 1 83 2.4322726 5 + 21 18.4405776 1 84 2.4322726 5 + 22 18.4405776 1 85 4.3820568 5 + 23 21.3923406 1 86 5.6823202 5 + 24 21.3923406 1 87 5.6823202 5 + 25 59.0896861 1 88 5.6823202 5 + 26 -0.3832053 2 89 6.8498793 5 + 27 -0.0729204 2 90 6.8498793 5 + 28 0.2396730 2 91 15.0566582 5 + 29 0.6560911 2 92 15.6107466 5 + 30 0.6560911 2 93 15.6107466 5 + 31 1.2899689 2 94 15.6107466 5 + 32 2.4322726 2 95 18.5393319 5 + 33 2.4322726 2 96 18.5393319 5 + 34 4.3820568 2 97 0.1303993 6 + 35 5.6823202 2 98 0.8945007 6 + 36 5.6823202 2 99 2.2008096 6 + 37 5.6823202 2 100 2.2008096 6 + 38 6.8498793 2 101 2.8118484 6 + 39 6.8498793 2 102 6.5298776 6 + 40 15.0566582 2 103 6.5298776 6 + 41 15.6107466 2 104 7.7977811 6 + 42 15.6107466 2 105 18.4405776 6 + 43 15.6107466 2 106 18.4405776 6 + 44 18.5393319 2 107 21.3923406 6 + 45 18.5393319 2 108 0.1303993 7 + 46 -0.3832053 3 109 0.8945007 7 + 47 -0.0729204 3 110 2.2008096 7 + 48 0.2396730 3 111 2.2008096 7 + 49 0.6560911 3 112 2.8118484 7 + 50 0.6560911 3 113 6.5298776 7 + 51 1.2899689 3 114 6.5298776 7 + 52 2.4322726 3 115 7.7977811 7 + 53 2.4322726 3 116 18.4405776 7 + 54 4.3820568 3 117 18.4405776 7 + 55 5.6823202 3 118 21.3923406 7 + 56 5.6823202 3 119 0.6560911 8 + 57 5.6823202 3 120 2.4322726 8 + 58 6.8498793 3 121 5.6823202 8 + 59 6.8498793 3 122 5.6823202 8 + 60 15.0566582 3 123 6.8498793 8 + 61 15.6107466 3 124 15.6107466 8 + 62 15.6107466 3 125 15.6107466 8 + 63 15.6107466 3 126 18.5393319 8 +------------------------------------------------------------------------ + -2.05854537206467 -1.32692029473651 -1.32692029473652 + -1.32692029473651 -0.139093607974077 0.118886566573541 + 0.118886566573553 0.361409014761299 0.815716398583541 + 0.815716398583545 2.18897718487710 2.18897718487711 + 2.18897718487711 2.31127142580783 2.64836397083336 + 2.64836397083339 6.47959597146328 6.47959597146331 + 6.47959597146331 7.62685185132798 7.62685185132807 + 9.44350118513334 18.3546869958574 18.3546869958574 + 18.3546869958574 21.2740725065549 21.2740725065550 + 59.0400596295935 -9.272029324003071E-002 0.175630086874856 + 0.650059463605752 0.650059463605758 1.15774717064212 + 2.38640991171071 2.38640991171071 4.22442726631513 + 5.66145951156361 5.66145951156362 5.66145951156363 + 6.74518610540982 6.74518610540983 14.9400413315462 + 15.5575791233700 15.5575791233700 15.5575791233701 + 18.4253407337360 18.4253407337361 -9.272029324002608E-002 + 0.175630086874857 0.650059463605757 0.650059463605762 + 1.15774717064210 2.38640991171071 2.38640991171071 + 4.22442726631518 5.66145951156360 5.66145951156361 + 5.66145951156364 6.74518610540981 6.74518610540983 + 14.9400413315453 15.5575791233700 15.5575791233700 + 15.5575791233701 18.4253407337361 18.4253407337361 + 0.118886566573548 0.815716398583551 2.18897718487711 + 2.18897718487712 2.64836397083341 6.47959597146333 + 6.47959597146335 7.62685185132804 18.3546869958573 + 18.3546869958574 21.2740725065549 -9.272029324003063E-002 + 0.175630086874858 0.650059463605753 0.650059463605769 + 1.15774717064212 2.38640991171071 2.38640991171072 + 4.22442726631515 5.66145951156362 5.66145951156362 + 5.66145951156364 6.74518610540980 6.74518610540983 + 14.9400413315458 15.5575791233700 15.5575791233701 + 15.5575791233701 18.4253407337360 18.4253407337360 + 0.118886566573554 0.815716398583558 2.18897718487711 + 2.18897718487713 2.64836397083337 6.47959597146335 + 6.47959597146336 7.62685185132803 18.3546869958573 + 18.3546869958574 21.2740725065549 0.118886566573553 + 0.815716398583551 2.18897718487711 2.18897718487713 + 2.64836397083339 6.47959597146332 6.47959597146337 + 7.62685185132805 18.3546869958573 18.3546869958574 + 21.2740725065549 0.650059463605764 2.38640991171071 + 5.66145951156363 5.66145951156363 6.74518610540984 + 15.5575791233700 15.5575791233700 18.4253407337361 + -1.54262282835833 -0.124641104475800 0.130399265614459 + 0.130399265614462 0.408872685454068 0.894500676024135 + 0.894500676024148 2.20080963508055 2.20080963508055 + 2.20080963508056 2.42059208979624 2.81184841594632 + 2.81184841594632 6.52987760770036 6.52987760770039 + 6.52987760770039 7.79778108530815 7.79778108530822 + 9.56404343395644 18.4405776154068 18.4405776154068 + 18.4405776154069 21.3923406197828 21.3923406197829 + 59.0896861197720 -0.383205328073114 -7.292041896513367E-002 + 0.239673008323327 0.656091117188059 0.656091117188073 + 1.28996886053434 2.43227259115466 2.43227259115469 + 4.38205680132863 5.68232024915392 5.68232024915393 + 5.68232024915395 6.84987934160060 6.84987934160061 + 15.0566582381953 15.6107466223005 15.6107466223006 + 15.6107466223006 18.5393319112812 18.5393319112813 + -0.383205328073117 -7.292041896511971E-002 0.239673008323308 + 0.656091117188065 0.656091117188070 1.28996886053433 + 2.43227259115465 2.43227259115466 4.38205680132868 + 5.68232024915391 5.68232024915392 5.68232024915394 + 6.84987934160059 6.84987934160061 15.0566582381948 + 15.6107466223006 15.6107466223006 15.6107466223006 + 18.5393319112813 18.5393319112813 0.130399265614448 + 0.894500676024143 2.20080963508056 2.20080963508057 + 2.81184841594634 6.52987760770040 6.52987760770043 + 7.79778108530820 18.4405776154068 18.4405776154068 + 21.3923406197827 -0.383205328073110 -7.292041896512183E-002 + 0.239673008323329 0.656091117188064 0.656091117188067 + 1.28996886053433 2.43227259115467 2.43227259115468 + 4.38205680132867 5.68232024915392 5.68232024915393 + 5.68232024915394 6.84987934160058 6.84987934160060 + 15.0566582381951 15.6107466223005 15.6107466223006 + 15.6107466223006 18.5393319112812 18.5393319112812 + 0.130399265614436 0.894500676024135 2.20080963508056 + 2.20080963508057 2.81184841594632 6.52987760770042 + 6.52987760770044 7.79778108530818 18.4405776154067 + 18.4405776154068 21.3923406197827 0.130399265614446 + 0.894500676024144 2.20080963508056 2.20080963508058 + 2.81184841594633 6.52987760770040 6.52987760770044 + 7.79778108530820 18.4405776154067 18.4405776154068 + 21.3923406197827 0.656091117188070 2.43227259115467 + 5.68232024915394 5.68232024915395 6.84987934160060 + 15.6107466223005 15.6107466223006 18.5393319112812 + @CHECKOUT-I, Total execution time (CPU/WALL): 36.71/ 444.77 seconds. +--executable xvtran finished with status 0 in 444.81 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3546312 + PPPH 464151 + PPHH 15576 + PHPH 9996 + PHHH 690 + HHHH 16 + + TOTAL 4036741 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3907971 + PPPH 126417 + PPHH 1164 + PHPH 1164 + PHHH 24 + HHHH 1 + + TOTAL 4036741 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 7437762 + PPPH1H 487371 + PPPH2H 120402 + PPHH 8053 + PHPH1P 1104 + PHPH2P 10515 + PHHH1P 81 + PHHH2P 189 + HHHH 4 + + TOTAL 8065481 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372454509059 a.u. + E2(AA) = -0.032201225590 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.080007976777 a.u. + E2(SINGLE) = -0.002987801990 a.u. + E2(TOT) = -0.112209202367 a.u. + Total MP2 energy = -74.487651513416 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 52 33]-0.01111 [ 4 3 82 52]-0.01111 [ 4 2 82 33]-0.01111 +[ 4 3 109 9] 0.01027 [ 3 2 71 16] 0.00985 [ 4 2 98 10] 0.00973 +[ 4 2 101 15] 0.00970 [ 4 3 112 9]-0.00862 [ 3 2 68 16]-0.00850 +[ 4 2 98 15]-0.00837 [ 3 2 52 30]-0.00837 [ 4 3 79 52]-0.00837 +[ 4 2 82 30]-0.00837 [ 4 3 82 49]-0.00837 [ 4 2 79 33]-0.00837 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 5580 symmetry allowed elements): 0.0680895932. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 10 26]-0.02072 [ 3 1 9 46]-0.01964 [ 4 1 15 77]-0.01868 +[ 3 1 16 46]-0.01840 [ 4 1 98 26] 0.01818 [ 2 1 68 46] 0.01818 +[ 4 1 109 46] 0.01818 [ 2 1 98 77] 0.01818 [ 3 1 68 26] 0.01818 +[ 3 1 109 77] 0.01818 [ 4 1 101 26]-0.01663 [ 4 1 112 46]-0.01663 +[ 2 1 71 46]-0.01663 [ 3 1 71 26]-0.01663 [ 2 1 101 77]-0.01663 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 8053 symmetry allowed elements): 0.1172152333. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.06/ 73.66 seconds. +--executable xintprc finished with status 0 in 73.73 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.115252837261 a.u. + The total correlation energy is -0.125243003355 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.41413009E-02. + Largest element of DIIS residual : -0.41413009E-02. + The total correlation energy is -0.127227190363 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.12201585E-02. + Largest element of DIIS residual : 0.66451966E-03. + The total correlation energy is -0.127862246247 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.31509756E-03. + Largest element of DIIS residual : 0.33271419E-03. + The total correlation energy is -0.127925742175 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.11751356E-03. + Largest element of DIIS residual : 0.60832857E-04. + The total correlation energy is -0.127929552836 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.30313375E-04. + Largest element of DIIS residual : -0.10059714E-04. + The total correlation energy is -0.127929037309 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.58527668E-05. + Largest element of DIIS residual : 0.48917067E-05. + The total correlation energy is -0.127929234198 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.89558975E-06. + Largest element of DIIS residual : 0.29604280E-06. + The total correlation energy is -0.127929260489 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.89247828E-07. + Largest element of DIIS residual : 0.59720461E-07. + The total correlation energy is -0.127929245245 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.29518037E-07. + Largest element of DIIS residual : 0.20376449E-07. + The total correlation energy is -0.127929239894 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.93943748E-08. + Largest element of DIIS residual : 0.88843138E-08. + The total correlation energy is -0.127929238973 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.35605333E-08. + Largest element of DIIS residual : 0.16783658E-08. + The total correlation energy is -0.127929238740 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.92350704E-09. + Largest element of DIIS residual : -0.46043736E-09. + The total correlation energy is -0.127929238735 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.26572141E-09. + Largest element of DIIS residual : -0.16368075E-09. + The total correlation energy is -0.127929238731 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.81632380E-10. + Largest element of DIIS residual : -0.35701106E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.127929238728 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ] 0.01930 [ 1 5 ]-0.01464 [ 1 14 ]-0.01144 +[ 2 33 ] 0.00150 [ 3 52 ] 0.00150 [ 4 82 ] 0.00150 +[ 4 85 ] 0.00126 [ 2 36 ] 0.00126 [ 3 55 ] 0.00126 +[ 1 22 ] 0.00082 [ 3 48 ]-0.00080 [ 2 29 ]-0.00080 +[ 4 78 ]-0.00080 [ 4 79 ]-0.00040 [ 2 30 ]-0.00040 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 81 symmetry allowed elements): 0.0270596278. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 52 33]-0.01271 [ 4 3 82 52]-0.01271 [ 4 2 82 33]-0.01271 +[ 4 3 109 9] 0.01031 [ 3 2 71 16] 0.01008 [ 4 2 101 15] 0.00993 +[ 4 2 98 10] 0.00977 [ 3 2 52 30]-0.00965 [ 4 2 82 30]-0.00965 +[ 4 3 79 52]-0.00965 [ 4 3 82 49]-0.00965 [ 4 2 79 33]-0.00965 +[ 3 2 49 33]-0.00965 [ 4 3 112 9]-0.00879 [ 3 2 68 16]-0.00867 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 5580 symmetry allowed elements): 0.0734680529. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ]-0.02230 [ 1 2 ] 0.01893 [ 1 11 ] 0.00895 +[ 1 19 ] 0.00049 [ 1 25 ]-0.00015 [ 1 17 ] 0.00000 +[ 1 18 ]-0.00000 [ 1 20 ]-0.00000 [ 1 22 ]-0.00000 +[ 1 21 ]-0.00000 [ 1 23 ] 0.00000 [ 1 15 ]-0.00000 +[ 1 8 ]-0.00000 [ 1 4 ]-0.00000 [ 1 7 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 24 symmetry allowed elements): 0.0305995403. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 10 26]-0.02671 [ 3 1 9 46]-0.02532 [ 4 1 109 46] 0.02344 +[ 4 1 98 26] 0.02344 [ 2 1 68 46] 0.02344 [ 3 1 68 26] 0.02344 +[ 2 1 98 77] 0.02344 [ 3 1 109 77] 0.02344 [ 4 1 15 77]-0.02223 +[ 3 1 16 46]-0.02189 [ 4 1 9 77] 0.02094 [ 4 1 101 26]-0.01979 +[ 3 1 71 26]-0.01979 [ 4 1 112 46]-0.01979 [ 2 1 71 46]-0.01979 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 8053 symmetry allowed elements): 0.1419053964. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.115252837261 -74.487707346321 DIIS + 1 -0.125243003355 -74.497697512414 DIIS + 2 -0.127227190363 -74.499681699422 DIIS + 3 -0.127862246247 -74.500316755306 DIIS + 4 -0.127925742175 -74.500380251234 DIIS + 5 -0.127929552836 -74.500384061896 DIIS + 6 -0.127929037309 -74.500383546369 DIIS + 7 -0.127929234198 -74.500383743257 DIIS + 8 -0.127929260489 -74.500383769548 DIIS + 9 -0.127929245245 -74.500383754304 DIIS + 10 -0.127929239894 -74.500383748953 DIIS + 11 -0.127929238973 -74.500383748033 DIIS + 12 -0.127929238740 -74.500383747800 DIIS + 13 -0.127929238735 -74.500383747794 DIIS + 14 -0.127929238728 -74.500383747787 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000017409153174 + @TRPS2-I, E4ST B 0.000007615303013 + E(CCSD) = -74.500383747787 + E(CCSD(T)) = -74.502510065235 + @CHECKOUT-I, Total execution time (CPU/WALL): 11.65/ 2.35 seconds. +--executable xvcc finished with status 0 in 2.40 seconds (walltime). + The final electronic energy is -74.502510065235057 a.u. + This computation required 567.78 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 10:02:28 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt b/O+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..bab0a89 --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDT.txt @@ -0,0 +1,1644 @@ +Starting run at: Tue Mar 19 10:36:54 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra702 + Tue Mar 19 10:36:56 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 3.76 seconds. +--executable xjoda finished with status 0 in 3.80 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.310000000000000E-005 -9.700000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266000000000000E-004 -5.140000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563000000000000E-004 -2.169000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916000000000001E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119770000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238760000000000E-002 -7.533100000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285969999999999E-002 -1.978890000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583800000000 -4.606280000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893400000000 -0.137542100000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426100000000 -0.105119400000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049100000000000E-002 0.144771400000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680000000000000E-004 0.441463300000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.365800000000000 1.057100000000000E-003 0.444681400000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.157000000000000 -9.720000000000000E-005 0.128242500000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.935000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 525.600000000000 1.666000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.600000000000 1.433300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 40.3400000000000 7.547600000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.1800000000000 2.859450000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.24500000000000 8.438850000000001E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.73200000000000 0.187483400000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.22700000000000 0.297905700000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.549200000000000 0.338557500000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260900000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 482321 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119775 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366897 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122549 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091542. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 44.95/ 45.14 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 45.11/ 46.61 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 46.66 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.177607626660006 0.9132525258D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.114735689156745 0.9055074033D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.119460410447047 0.1833342709D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.344040214110009 0.8522212927D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.370525503272788 0.2362563954D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372529574530006 0.4180735826D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372584100220138 0.5255548283D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372585567518428 0.1289400800D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372586001460292 0.4616184250D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372586003291929 0.4979862266D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372586003295609 0.1335391899D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372586003295638 0.1792150655D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372586003295723 0.1085027805D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -74.372586003295751 0.7320788975D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.372586003295439 0.5445532913D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4115052434 -582.6366783505 Ag Ag (1) + 2 2 -2.0585096760 -56.0148960252 Ag Ag (1) + 3 41 -1.3269139836 -36.1071651475 T1u B2u (2) + 4 67 -1.3269139836 -36.1071651475 T1u B3u (3) + 5 113 -1.3269139836 -36.1071651475 T1u B1u (5) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1449285236 -3.9437056202 Ag Ag (1) + 7 42 -0.0991680525 -2.6984998986 T1u B2u (2) + 8 114 -0.0991680525 -2.6984998986 T1u B1u (5) + 9 68 -0.0991680525 -2.6984998986 T1u B3u (3) + 10 93 0.0869518062 2.3660789346 Hg B1g (4) + 11 4 0.0869518062 2.3660789346 Hg Ag (1) + 12 139 0.0869518062 2.3660789346 Hg B3g (6) + 13 159 0.0869518062 2.3660789346 Hg B2g (7) + 14 5 0.0869518062 2.3660789346 Hg Ag (1) + 15 115 0.0877619641 2.3881244536 T1u B1u (5) + 16 43 0.0877619641 2.3881244536 T1u B2u (2) + 17 69 0.0877619641 2.3881244536 T1u B3u (3) + 18 6 0.2485826193 6.7642769603 Ag Ag (1) + 19 179 0.5010614806 13.6345760560 u Au (8) + 20 116 0.5010614806 13.6345760560 u B1u (5) + 21 117 0.5010614806 13.6345760560 u B1u (5) + 22 44 0.5010614806 13.6345760560 u B2u (2) + 23 70 0.5010614806 13.6345760560 u B3u (3) + 24 71 0.5010614806 13.6345760560 u B3u (3) + 25 45 0.5010614806 13.6345760560 u B2u (2) + 26 140 0.6660345043 18.1237202531 Hg B3g (6) + 27 160 0.6660345043 18.1237202531 Hg B2g (7) + 28 94 0.6660345043 18.1237202531 Hg B1g (4) + 29 7 0.6660345043 18.1237202531 Hg Ag (1) + 30 8 0.6660345043 18.1237202531 Hg Ag (1) + 31 118 0.7156386215 19.4735169046 T1u B1u (5) + 32 46 0.7156386215 19.4735169046 T1u B2u (2) + 33 72 0.7156386215 19.4735169046 T1u B3u (3) + 34 9 1.5873940720 43.1951886999 Ag Ag (1) + 35 141 1.6654765629 45.3199212955 g B3g (6) + 36 161 1.6654765629 45.3199212955 g B2g (7) + 37 10 1.6654765629 45.3199212955 g Ag (1) + 38 95 1.6654765629 45.3199212955 g B1g (4) + 39 11 1.6654765629 45.3199212955 g Ag (1) + 40 96 1.6654765629 45.3199212955 g B1g (4) + 41 142 1.6654765629 45.3199212955 g B3g (6) + 42 12 1.6654765629 45.3199212955 g Ag (1) + 43 162 1.6654765629 45.3199212955 g B2g (7) + 44 180 1.8438676539 50.1741896704 u Au (8) + 45 47 1.8438676539 50.1741896704 u B2u (2) + 46 48 1.8438676539 50.1741896704 u B2u (2) + 47 119 1.8438676539 50.1741896704 u B1u (5) + 48 73 1.8438676539 50.1741896704 u B3u (3) + 49 120 1.8438676539 50.1741896704 u B1u (5) + 50 74 1.8438676539 50.1741896704 u B3u (3) + 51 13 2.0587224655 56.0206863223 Hg Ag (1) + 52 143 2.0587224655 56.0206863223 Hg B3g (6) + 53 163 2.0587224655 56.0206863223 Hg B2g (7) + 54 97 2.0587224655 56.0206863223 Hg B1g (4) + 55 14 2.0587224655 56.0206863223 Hg Ag (1) + 56 121 2.4776488011 67.4202514578 T1u B1u (5) + 57 75 2.4776488011 67.4202514578 T1u B3u (3) + 58 49 2.4776488011 67.4202514578 T1u B2u (2) + 59 181 3.9713006233 108.0645838584 Au (8) + 60 122 3.9713006233 108.0645838584 B1u (5) + 61 123 3.9713006233 108.0645838584 B1u (5) + 62 50 3.9713006233 108.0645838584 B2u (2) + 63 182 3.9713006233 108.0645838584 Au (8) + 64 124 3.9713006233 108.0645838584 B1u (5) + 65 76 3.9713006233 108.0645838584 B3u (3) + 66 51 3.9713006233 108.0645838584 B2u (2) + 67 77 3.9713006233 108.0645838584 B3u (3) + 68 52 3.9713006233 108.0645838584 B2u (2) + 69 78 3.9713006233 108.0645838584 B3u (3) + 70 79 4.8196139449 131.1483628954 u B3u (3) + 71 125 4.8196139449 131.1483628954 u B1u (5) + 72 183 4.8196139449 131.1483628954 u Au (8) + 73 53 4.8196139449 131.1483628954 u B2u (2) + 74 54 4.8196139449 131.1483628954 u B2u (2) + 75 80 4.8196139449 131.1483628954 u B3u (3) + 76 126 4.8196139449 131.1483628954 u B1u (5) + 77 15 4.8974025967 133.2650997234 g Ag (1) + 78 164 4.8974025967 133.2650997234 g B2g (7) + 79 144 4.8974025967 133.2650997234 g B3g (6) + 80 98 4.8974025967 133.2650997234 g B1g (4) + 81 16 4.8974025967 133.2650997234 g Ag (1) + 82 17 4.8974025967 133.2650997234 g Ag (1) + 83 99 4.8974025967 133.2650997234 g B1g (4) + 84 165 4.8974025967 133.2650997234 g B2g (7) + 85 145 4.8974025967 133.2650997234 g B3g (6) + 86 100 5.3937496175 146.7713888044 Hg B1g (4) + 87 146 5.3937496175 146.7713888044 Hg B3g (6) + 88 18 5.3937496175 146.7713888044 Hg Ag (1) + 89 166 5.3937496175 146.7713888044 Hg B2g (7) + 90 19 5.3937496175 146.7713888044 Hg Ag (1) + 91 20 5.6897149834 154.8250158498 Ag Ag (1) + 92 81 7.0280646979 191.2433630558 T1u B3u (3) + 93 127 7.0280646979 191.2433630558 T1u B1u (5) + 94 55 7.0280646979 191.2433630558 T1u B2u (2) + 95 101 8.8261628994 240.1721026073 XXXX XXXX (4) + 96 102 8.8261628994 240.1721026073 XXXX XXXX (4) + 97 147 8.8261628994 240.1721026073 XXXX XXXX (6) + 98 167 8.8261628994 240.1721026073 XXXX XXXX (7) + 99 21 8.8261628994 240.1721026073 XXXX XXXX (1) + 100 168 8.8261628994 240.1721026073 XXXX XXXX (7) + 101 148 8.8261628994 240.1721026073 XXXX XXXX (6) + 102 103 8.8261628994 240.1721026073 XXXX XXXX (4) + 103 22 8.8261628994 240.1721026073 XXXX XXXX (1) + 104 23 8.8261628994 240.1721026073 XXXX XXXX (1) + 105 169 8.8261628994 240.1721026073 XXXX XXXX (7) + 106 149 8.8261628994 240.1721026073 XXXX XXXX (6) + 107 24 8.8261628994 240.1721026073 XXXX XXXX (1) + 108 56 10.2032582796 277.6447729747 B2u (2) + 109 128 10.2032582796 277.6447729747 B3u (5) + 110 82 10.2032582796 277.6447729747 B1u (3) + 111 57 10.2032582796 277.6447729747 B2u (2) + 112 129 10.2032582796 277.6447729747 B1u (5) + 113 83 10.2032582796 277.6447729747 B3u (3) + 114 184 10.2032582796 277.6447729747 Au (8) + 115 185 10.2032582796 277.6447729747 Au (8) + 116 58 10.2032582796 277.6447729747 B2u (2) + 117 84 10.2032582796 277.6447729747 B3u (3) + 118 130 10.2032582796 277.6447729747 B1u (5) + 119 85 11.5632312102 314.6515178034 u B3u (3) + 120 59 11.5632312102 314.6515178034 u B2u (2) + 121 186 11.5632312102 314.6515178034 u Au (8) + 122 131 11.5632312102 314.6515178034 u B1u (5) + 123 60 11.5632312102 314.6515178034 u B2u (2) + 124 86 11.5632312102 314.6515178034 u B3u (3) + 125 132 11.5632312102 314.6515178034 u B1u (5) + 126 25 12.3166948786 335.1543065627 g Ag (1) + 127 150 12.3166948786 335.1543065627 g B3g (6) + 128 170 12.3166948786 335.1543065627 g B2g (7) + 129 104 12.3166948786 335.1543065627 g B1g (4) + 130 151 12.3166948786 335.1543065627 g B3g (6) + 131 171 12.3166948786 335.1543065627 g B2g (7) + 132 105 12.3166948786 335.1543065627 g B1g (4) + 133 26 12.3166948786 335.1543065627 g Ag (1) + 134 27 12.3166948786 335.1543065627 g Ag (1) + 135 106 13.5227805978 367.9735674800 Hg B1g (4) + 136 152 13.5227805978 367.9735674800 Hg B3g (6) + 137 28 13.5227805978 367.9735674800 Hg Ag (1) + 138 172 13.5227805978 367.9735674800 Hg B2g (7) + 139 29 13.5227805978 367.9735674800 Hg Ag (1) + 140 30 19.0116178160 517.3324214444 Ag Ag (1) + 141 61 21.6889131259 590.1853305986 T1u B2u (2) + 142 133 21.6889131259 590.1853305986 T1u B1u (5) + 143 87 21.6889131259 590.1853305986 T1u B3u (3) + 144 173 22.0613409875 600.3196079299 XXXX XXXX (7) + 145 153 22.0613409875 600.3196079299 XXXX XXXX (6) + 146 154 22.0613409875 600.3196079299 XXXX XXXX (6) + 147 174 22.0613409875 600.3196079299 XXXX XXXX (7) + 148 107 22.0613409875 600.3196079299 XXXX XXXX (4) + 149 108 22.0613409875 600.3196079299 XXXX XXXX (4) + 150 155 22.0613409875 600.3196079299 XXXX XXXX (6) + 151 175 22.0613409875 600.3196079299 XXXX XXXX (7) + 152 31 22.0613409875 600.3196079299 XXXX XXXX (1) + 153 109 22.0613409875 600.3196079299 XXXX XXXX (4) + 154 32 22.0613409875 600.3196079299 XXXX XXXX (1) + 155 33 22.0613409875 600.3196079299 XXXX XXXX (1) + 156 34 22.0613409875 600.3196079299 XXXX XXXX (1) + 157 62 26.0923924893 710.0100958491 B2u (2) + 158 88 26.0923924893 710.0100958491 B3u (3) + 159 134 26.0923924893 710.0100958491 B1u (5) + 160 187 26.0923924893 710.0100958491 Au (8) + 161 63 26.0923924893 710.0100958491 B2u (2) + 162 89 26.0923924893 710.0100958491 B3u (3) + 163 135 26.0923924893 710.0100958491 B1u (5) + 164 188 26.0923924893 710.0100958491 Au (8) + 165 90 26.0923924893 710.0100958491 B3u (3) + 166 64 26.0923924893 710.0100958491 B2u (2) + 167 136 26.0923924893 710.0100958491 B1u (5) + 168 91 27.7006438065 753.7728390462 u B3u (3) + 169 137 27.7006438065 753.7728390462 u B1u (5) + 170 65 27.7006438065 753.7728390462 u B2u (2) + 171 189 27.7006438065 753.7728390462 u Au (8) + 172 138 27.7006438065 753.7728390462 u B1u (5) + 173 92 27.7006438065 753.7728390462 u B3u (3) + 174 66 27.7006438065 753.7728390462 u B2u (2) + 175 35 30.7294077515 836.1896959819 g Ag (1) + 176 176 30.7294077515 836.1896959819 g B2g (7) + 177 156 30.7294077515 836.1896959819 g B3g (6) + 178 110 30.7294077515 836.1896959819 g B1g (4) + 179 177 30.7294077515 836.1896959819 g B2g (7) + 180 36 30.7294077515 836.1896959819 g Ag (1) + 181 157 30.7294077515 836.1896959819 g B1g (6) + 182 111 30.7294077515 836.1896959819 g B3g (4) + 183 37 30.7294077515 836.1896959819 g Ag (1) + 184 38 33.7367377586 918.0233058152 Hg Ag (1) + 185 39 33.7367377586 918.0233058152 Hg Ag (1) + 186 112 33.7367377586 918.0233058152 Hg B1g (4) + 187 178 33.7367377586 918.0233058152 Hg B2g (7) + 188 158 33.7367377586 918.0233058152 Hg B3g (6) + 189 40 98.7072280971 2685.9602281001 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815201991 -579.0996054738 Ag Ag (1) + 2 2 -1.5425811343 -41.9757666699 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 67 -0.3831733724 -10.4266775463 T1u B3u (3) + 4 41 -0.3831733724 -10.4266775463 T1u B2u (2) + 5 113 -0.3831733724 -10.4266775463 T1u B1u (5) + 6 3 -0.1319917319 -3.5916776213 Ag Ag (1) + 7 42 -0.0836295572 -2.2756759448 T1u B2u (2) + 8 68 -0.0836295572 -2.2756759448 T1u B3u (3) + 9 114 -0.0836295572 -2.2756759448 T1u B1u (5) + 10 159 0.0954061882 2.5961343648 Hg B2g (7) + 11 4 0.0954061882 2.5961343648 Hg Ag (1) + 12 5 0.0954061882 2.5961343648 Hg Ag (1) + 13 93 0.0954061882 2.5961343648 Hg B1g (4) + 14 139 0.0954061882 2.5961343648 Hg B3g (6) + 15 69 0.1329761749 3.6184656796 T1u B3u (3) + 16 115 0.1329761749 3.6184656796 T1u B1u (5) + 17 43 0.1329761749 3.6184656796 T1u B2u (2) + 18 6 0.2844199205 7.7394595034 Ag Ag (1) + 19 44 0.5044732087 13.7274138979 u B2u (2) + 20 179 0.5044732087 13.7274138979 u Au (8) + 21 116 0.5044732087 13.7274138979 u B1u (5) + 22 70 0.5044732087 13.7274138979 u B3u (3) + 23 117 0.5044732087 13.7274138979 u B1u (5) + 24 45 0.5044732087 13.7274138979 u B2u (2) + 25 71 0.5044732087 13.7274138979 u B3u (3) + 26 160 0.7258499519 19.7513813307 Hg B2g (7) + 27 7 0.7258499519 19.7513813307 Hg Ag (1) + 28 94 0.7258499519 19.7513813307 Hg B1g (4) + 29 8 0.7258499519 19.7513813307 Hg Ag (1) + 30 140 0.7258499519 19.7513813307 Hg B3g (6) + 31 118 0.8151119832 22.1803246886 T1u B1u (5) + 32 72 0.8151119832 22.1803246886 T1u B3u (3) + 33 46 0.8151119832 22.1803246886 T1u B2u (2) + 34 9 1.6714241237 45.4817626530 Ag Ag (1) + 35 161 1.6719723346 45.4966802319 g B2g (7) + 36 95 1.6719723346 45.4966802319 g B1g (4) + 37 10 1.6719723346 45.4966802319 g Ag (1) + 38 141 1.6719723346 45.4966802319 g B3g (6) + 39 11 1.6719723346 45.4966802319 g Ag (1) + 40 162 1.6719723346 45.4966802319 g B2g (7) + 41 12 1.6719723346 45.4966802319 g Ag (1) + 42 96 1.6719723346 45.4966802319 g B1g (4) + 43 142 1.6719723346 45.4966802319 g B3g (6) + 44 47 1.8736388057 50.9843038955 u B2u (2) + 45 73 1.8736388057 50.9843038955 u B3u (3) + 46 119 1.8736388057 50.9843038955 u B1u (5) + 47 180 1.8736388057 50.9843038955 u Au (8) + 48 48 1.8736388057 50.9843038955 u B2u (2) + 49 74 1.8736388057 50.9843038955 u B3u (3) + 50 120 1.8736388057 50.9843038955 u B1u (5) + 51 163 2.1941563318 59.7060291842 Hg B2g (7) + 52 97 2.1941563318 59.7060291842 Hg B1g (4) + 53 13 2.1941563318 59.7060291842 Hg Ag (1) + 54 14 2.1941563318 59.7060291842 Hg Ag (1) + 55 143 2.1941563318 59.7060291842 Hg B3g (6) + 56 121 2.6118207654 71.0712562183 T1u B1u (5) + 57 75 2.6118207654 71.0712562183 T1u B3u (3) + 58 49 2.6118207654 71.0712562183 T1u B2u (2) + 59 181 3.9820354839 108.3566942647 Au (8) + 60 182 3.9820354839 108.3566942647 Au (8) + 61 122 3.9820354839 108.3566942647 B1u (5) + 62 123 3.9820354839 108.3566942647 B1u (5) + 63 124 3.9820354839 108.3566942647 B1u (5) + 64 76 3.9820354839 108.3566942647 B3u (3) + 65 50 3.9820354839 108.3566942647 B2u (2) + 66 77 3.9820354839 108.3566942647 B3u (3) + 67 51 3.9820354839 108.3566942647 B2u (2) + 68 78 3.9820354839 108.3566942647 B3u (3) + 69 52 3.9820354839 108.3566942647 B2u (2) + 70 79 4.8980092683 133.2816080959 u B3u (3) + 71 80 4.8980092683 133.2816080959 u B3u (3) + 72 53 4.8980092683 133.2816080959 u B2u (2) + 73 183 4.8980092683 133.2816080959 u Au (8) + 74 125 4.8980092683 133.2816080959 u B1u (5) + 75 54 4.8980092683 133.2816080959 u B2u (2) + 76 126 4.8980092683 133.2816080959 u B1u (5) + 77 15 4.9323398691 134.2157912379 g Ag (1) + 78 16 4.9323398691 134.2157912379 g Ag (1) + 79 17 4.9323398691 134.2157912379 g Ag (1) + 80 164 4.9323398691 134.2157912379 g B2g (7) + 81 98 4.9323398691 134.2157912379 g B1g (4) + 82 99 4.9323398691 134.2157912379 g B1g (4) + 83 144 4.9323398691 134.2157912379 g B3g (6) + 84 165 4.9323398691 134.2157912379 g B2g (7) + 85 145 4.9323398691 134.2157912379 g B3g (6) + 86 166 5.5539738334 151.1313113752 Hg B2g (7) + 87 18 5.5539738334 151.1313113752 Hg Ag (1) + 88 146 5.5539738334 151.1313113752 Hg B3g (6) + 89 100 5.5539738334 151.1313113752 Hg B1g (4) + 90 19 5.5539738334 151.1313113752 Hg Ag (1) + 91 20 5.8037921522 157.9292134267 Ag Ag (1) + 92 81 7.1614600771 194.8732358627 T1u B3u (3) + 93 127 7.1614600771 194.8732358627 T1u B1u (5) + 94 55 7.1614600771 194.8732358627 T1u B2u (2) + 95 101 8.8438427845 240.6531967379 XXXX XXXX (4) + 96 167 8.8438427845 240.6531967379 XXXX XXXX (7) + 97 147 8.8438427845 240.6531967379 XXXX XXXX (6) + 98 21 8.8438427845 240.6531967379 XXXX XXXX (1) + 99 102 8.8438427845 240.6531967379 XXXX XXXX (4) + 100 168 8.8438427845 240.6531967379 XXXX XXXX (7) + 101 148 8.8438427845 240.6531967379 XXXX XXXX (6) + 102 103 8.8438427845 240.6531967379 XXXX XXXX (4) + 103 22 8.8438427845 240.6531967379 XXXX XXXX (1) + 104 169 8.8438427845 240.6531967379 XXXX XXXX (7) + 105 23 8.8438427845 240.6531967379 XXXX XXXX (1) + 106 149 8.8438427845 240.6531967379 XXXX XXXX (6) + 107 24 8.8438427845 240.6531967379 XXXX XXXX (1) + 108 56 10.2392172277 278.6232657000 B2u (2) + 109 128 10.2392172277 278.6232657000 B1u (5) + 110 129 10.2392172277 278.6232657000 B3u (5) + 111 82 10.2392172277 278.6232657000 B1u (3) + 112 57 10.2392172277 278.6232657000 B2u (2) + 113 83 10.2392172277 278.6232657000 B3u (3) + 114 184 10.2392172277 278.6232657000 Au (8) + 115 185 10.2392172277 278.6232657000 Au (8) + 116 58 10.2392172277 278.6232657000 B2u (2) + 117 130 10.2392172277 278.6232657000 B1u (5) + 118 84 10.2392172277 278.6232657000 B3u (3) + 119 59 11.6683617750 317.5122659100 u B2u (2) + 120 85 11.6683617750 317.5122659100 u B3u (3) + 121 131 11.6683617750 317.5122659100 u B1u (5) + 122 86 11.6683617750 317.5122659100 u B3u (3) + 123 186 11.6683617750 317.5122659100 u Au (8) + 124 60 11.6683617750 317.5122659100 u B2u (2) + 125 132 11.6683617750 317.5122659100 u B1u (5) + 126 25 12.3870148576 337.0678104718 g Ag (1) + 127 104 12.3870148576 337.0678104718 g B1g (4) + 128 170 12.3870148576 337.0678104718 g B2g (7) + 129 150 12.3870148576 337.0678104718 g B3g (6) + 130 171 12.3870148576 337.0678104718 g B2g (7) + 131 105 12.3870148576 337.0678104718 g B1g (4) + 132 26 12.3870148576 337.0678104718 g Ag (1) + 133 151 12.3870148576 337.0678104718 g B3g (6) + 134 27 12.3870148576 337.0678104718 g Ag (1) + 135 106 13.6559247318 371.5966035596 Hg B1g (4) + 136 172 13.6559247318 371.5966035596 Hg B2g (7) + 137 152 13.6559247318 371.5966035596 Hg B3g (6) + 138 28 13.6559247318 371.5966035596 Hg Ag (1) + 139 29 13.6559247318 371.5966035596 Hg Ag (1) + 140 30 19.1023401456 519.8011015405 Ag Ag (1) + 141 61 21.7805622914 592.6792311776 T1u B2u (2) + 142 133 21.7805622914 592.6792311776 T1u B1u (5) + 143 87 21.7805622914 592.6792311776 T1u B3u (3) + 144 153 22.1009204711 601.3966204325 XXXX XXXX (6) + 145 173 22.1009204711 601.3966204325 XXXX XXXX (7) + 146 174 22.1009204711 601.3966204325 XXXX XXXX (7) + 147 154 22.1009204711 601.3966204325 XXXX XXXX (6) + 148 107 22.1009204711 601.3966204325 XXXX XXXX (4) + 149 108 22.1009204711 601.3966204325 XXXX XXXX (4) + 150 155 22.1009204711 601.3966204325 XXXX XXXX (6) + 151 175 22.1009204711 601.3966204325 XXXX XXXX (7) + 152 31 22.1009204711 601.3966204325 XXXX XXXX (1) + 153 109 22.1009204711 601.3966204325 XXXX XXXX (4) + 154 32 22.1009204711 601.3966204325 XXXX XXXX (1) + 155 33 22.1009204711 601.3966204325 XXXX XXXX (1) + 156 34 22.1009204711 601.3966204325 XXXX XXXX (1) + 157 62 26.1525016171 711.6457483732 B2u (2) + 158 88 26.1525016171 711.6457483732 B3u (3) + 159 134 26.1525016171 711.6457483732 B1u (5) + 160 89 26.1525016171 711.6457483732 B2u (3) + 161 63 26.1525016171 711.6457483732 B3u (2) + 162 135 26.1525016171 711.6457483732 B1u (5) + 163 90 26.1525016171 711.6457483732 B3u (3) + 164 187 26.1525016171 711.6457483732 Au (8) + 165 188 26.1525016171 711.6457483732 Au (8) + 166 64 26.1525016171 711.6457483732 B2u (2) + 167 136 26.1525016171 711.6457483732 B1u (5) + 168 137 27.7925447946 756.2735920662 u B1u (5) + 169 65 27.7925447946 756.2735920662 u B2u (2) + 170 91 27.7925447946 756.2735920662 u B3u (3) + 171 138 27.7925447946 756.2735920662 u B1u (5) + 172 66 27.7925447946 756.2735920662 u B2u (2) + 173 92 27.7925447946 756.2735920662 u B3u (3) + 174 189 27.7925447946 756.2735920662 u Au (8) + 175 176 30.8056462252 838.2642503178 g B2g (7) + 176 156 30.8056462252 838.2642503178 g B3g (6) + 177 35 30.8056462252 838.2642503178 g Ag (1) + 178 177 30.8056462252 838.2642503178 g B2g (7) + 179 36 30.8056462252 838.2642503178 g Ag (1) + 180 110 30.8056462252 838.2642503178 g B1g (4) + 181 111 30.8056462252 838.2642503178 g B1g (4) + 182 157 30.8056462252 838.2642503178 g B3g (6) + 183 37 30.8056462252 838.2642503178 g Ag (1) + 184 38 33.8210278309 920.3169552882 Hg Ag (1) + 185 39 33.8210278309 920.3169552882 Hg Ag (1) + 186 112 33.8210278309 920.3169552882 Hg B1g (4) + 187 178 33.8210278309 920.3169552882 Hg B2g (7) + 188 158 33.8210278309 920.3169552882 Hg B3g (6) + 189 40 98.7387389790 2686.8176827905 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 9.99/ 3.55 seconds. +--executable xvscf finished with status 0 in 3.59 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482321 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366897 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281182 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119775 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122549 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0585097 1 95 1.6654766 4 + 2 -1.3269140 2 96 1.6654766 4 + 3 -1.3269140 3 97 2.0587225 4 + 4 -1.3269140 5 98 4.8974026 4 + 5 -0.1449285 1 99 4.8974026 4 + 6 0.0869518 1 100 5.3937496 4 + 7 0.0869518 1 101 8.8261629 4 + 8 0.2485826 1 102 8.8261629 4 + 9 0.6660345 1 103 8.8261629 4 + 10 0.6660345 1 104 12.3166949 4 + 11 1.5873941 1 105 12.3166949 4 + 12 1.6654766 1 106 13.5227806 4 + 13 1.6654766 1 107 22.0613410 4 + 14 1.6654766 1 108 22.0613410 4 + 15 2.0587225 1 109 22.0613410 4 + 16 2.0587225 1 110 30.7294078 4 + 17 4.8974026 1 111 30.7294078 4 + 18 4.8974026 1 112 33.7367378 4 + 19 4.8974026 1 113 -0.0991681 5 + 20 5.3937496 1 114 0.0877620 5 + 21 5.3937496 1 115 0.5010615 5 + 22 5.6897150 1 116 0.5010615 5 + 23 8.8261629 1 117 0.7156386 5 + 24 8.8261629 1 118 1.8438677 5 + 25 8.8261629 1 119 1.8438677 5 + 26 8.8261629 1 120 2.4776488 5 + 27 12.3166949 1 121 3.9713006 5 + 28 12.3166949 1 122 3.9713006 5 + 29 12.3166949 1 123 3.9713006 5 + 30 13.5227806 1 124 4.8196139 5 + 31 13.5227806 1 125 4.8196139 5 + 32 19.0116178 1 126 7.0280647 5 + 33 22.0613410 1 127 10.2032583 5 + 34 22.0613410 1 128 10.2032583 5 + 35 22.0613410 1 129 10.2032583 5 + 36 22.0613410 1 130 11.5632312 5 + 37 30.7294078 1 131 11.5632312 5 + 38 30.7294078 1 132 21.6889131 5 + 39 30.7294078 1 133 26.0923925 5 + 40 33.7367378 1 134 26.0923925 5 + 41 33.7367378 1 135 26.0923925 5 + 42 98.7072281 1 136 27.7006438 5 + 43 -0.0991681 2 137 27.7006438 5 + 44 0.0877620 2 138 0.0869518 6 + 45 0.5010615 2 139 0.6660345 6 + 46 0.5010615 2 140 1.6654766 6 + 47 0.7156386 2 141 1.6654766 6 + 48 1.8438677 2 142 2.0587225 6 + 49 1.8438677 2 143 4.8974026 6 + 50 2.4776488 2 144 4.8974026 6 + 51 3.9713006 2 145 5.3937496 6 + 52 3.9713006 2 146 8.8261629 6 + 53 3.9713006 2 147 8.8261629 6 + 54 4.8196139 2 148 8.8261629 6 + 55 4.8196139 2 149 12.3166949 6 + 56 7.0280647 2 150 12.3166949 6 + 57 10.2032583 2 151 13.5227806 6 + 58 10.2032583 2 152 22.0613410 6 + 59 10.2032583 2 153 22.0613410 6 + 60 11.5632312 2 154 22.0613410 6 + 61 11.5632312 2 155 30.7294078 6 + 62 21.6889131 2 156 30.7294078 6 + 63 26.0923925 2 157 33.7367378 6 + 64 26.0923925 2 158 0.0869518 7 + 65 26.0923925 2 159 0.6660345 7 + 66 27.7006438 2 160 1.6654766 7 + 67 27.7006438 2 161 1.6654766 7 + 68 -0.0991681 3 162 2.0587225 7 + 69 0.0877620 3 163 4.8974026 7 + 70 0.5010615 3 164 4.8974026 7 + 71 0.5010615 3 165 5.3937496 7 + 72 0.7156386 3 166 8.8261629 7 + 73 1.8438677 3 167 8.8261629 7 + 74 1.8438677 3 168 8.8261629 7 + 75 2.4776488 3 169 12.3166949 7 + 76 3.9713006 3 170 12.3166949 7 + 77 3.9713006 3 171 13.5227806 7 + 78 3.9713006 3 172 22.0613410 7 + 79 4.8196139 3 173 22.0613410 7 + 80 4.8196139 3 174 22.0613410 7 + 81 7.0280647 3 175 30.7294078 7 + 82 10.2032583 3 176 30.7294078 7 + 83 10.2032583 3 177 33.7367378 7 + 84 10.2032583 3 178 0.5010615 8 + 85 11.5632312 3 179 1.8438677 8 + 86 11.5632312 3 180 3.9713006 8 + 87 21.6889131 3 181 3.9713006 8 + 88 26.0923925 3 182 4.8196139 8 + 89 26.0923925 3 183 10.2032583 8 + 90 26.0923925 3 184 10.2032583 8 + 91 27.7006438 3 185 11.5632312 8 + 92 27.7006438 3 186 26.0923925 8 + 93 0.0869518 4 187 26.0923925 8 + 94 0.6660345 4 188 27.7006438 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5425811 1 95 1.6719723 4 + 2 -0.1319917 1 96 2.1941563 4 + 3 0.0954062 1 97 4.9323399 4 + 4 0.0954062 1 98 4.9323399 4 + 5 0.2844199 1 99 5.5539738 4 + 6 0.7258500 1 100 8.8438428 4 + 7 0.7258500 1 101 8.8438428 4 + 8 1.6714241 1 102 8.8438428 4 + 9 1.6719723 1 103 12.3870149 4 + 10 1.6719723 1 104 12.3870149 4 + 11 1.6719723 1 105 13.6559247 4 + 12 2.1941563 1 106 22.1009205 4 + 13 2.1941563 1 107 22.1009205 4 + 14 4.9323399 1 108 22.1009205 4 + 15 4.9323399 1 109 30.8056462 4 + 16 4.9323399 1 110 30.8056462 4 + 17 5.5539738 1 111 33.8210278 4 + 18 5.5539738 1 112 -0.3831734 5 + 19 5.8037922 1 113 -0.0836296 5 + 20 8.8438428 1 114 0.1329762 5 + 21 8.8438428 1 115 0.5044732 5 + 22 8.8438428 1 116 0.5044732 5 + 23 8.8438428 1 117 0.8151120 5 + 24 12.3870149 1 118 1.8736388 5 + 25 12.3870149 1 119 1.8736388 5 + 26 12.3870149 1 120 2.6118208 5 + 27 13.6559247 1 121 3.9820355 5 + 28 13.6559247 1 122 3.9820355 5 + 29 19.1023401 1 123 3.9820355 5 + 30 22.1009205 1 124 4.8980093 5 + 31 22.1009205 1 125 4.8980093 5 + 32 22.1009205 1 126 7.1614601 5 + 33 22.1009205 1 127 10.2392172 5 + 34 30.8056462 1 128 10.2392172 5 + 35 30.8056462 1 129 10.2392172 5 + 36 30.8056462 1 130 11.6683618 5 + 37 33.8210278 1 131 11.6683618 5 + 38 33.8210278 1 132 21.7805623 5 + 39 98.7387390 1 133 26.1525016 5 + 40 -0.3831734 2 134 26.1525016 5 + 41 -0.0836296 2 135 26.1525016 5 + 42 0.1329762 2 136 27.7925448 5 + 43 0.5044732 2 137 27.7925448 5 + 44 0.5044732 2 138 0.0954062 6 + 45 0.8151120 2 139 0.7258500 6 + 46 1.8736388 2 140 1.6719723 6 + 47 1.8736388 2 141 1.6719723 6 + 48 2.6118208 2 142 2.1941563 6 + 49 3.9820355 2 143 4.9323399 6 + 50 3.9820355 2 144 4.9323399 6 + 51 3.9820355 2 145 5.5539738 6 + 52 4.8980093 2 146 8.8438428 6 + 53 4.8980093 2 147 8.8438428 6 + 54 7.1614601 2 148 8.8438428 6 + 55 10.2392172 2 149 12.3870149 6 + 56 10.2392172 2 150 12.3870149 6 + 57 10.2392172 2 151 13.6559247 6 + 58 11.6683618 2 152 22.1009205 6 + 59 11.6683618 2 153 22.1009205 6 + 60 21.7805623 2 154 22.1009205 6 + 61 26.1525016 2 155 30.8056462 6 + 62 26.1525016 2 156 30.8056462 6 + 63 26.1525016 2 157 33.8210278 6 + 64 27.7925448 2 158 0.0954062 7 + 65 27.7925448 2 159 0.7258500 7 + 66 -0.3831734 3 160 1.6719723 7 + 67 -0.0836296 3 161 1.6719723 7 + 68 0.1329762 3 162 2.1941563 7 + 69 0.5044732 3 163 4.9323399 7 + 70 0.5044732 3 164 4.9323399 7 + 71 0.8151120 3 165 5.5539738 7 + 72 1.8736388 3 166 8.8438428 7 + 73 1.8736388 3 167 8.8438428 7 + 74 2.6118208 3 168 8.8438428 7 + 75 3.9820355 3 169 12.3870149 7 + 76 3.9820355 3 170 12.3870149 7 + 77 3.9820355 3 171 13.6559247 7 + 78 4.8980093 3 172 22.1009205 7 + 79 4.8980093 3 173 22.1009205 7 + 80 7.1614601 3 174 22.1009205 7 + 81 10.2392172 3 175 30.8056462 7 + 82 10.2392172 3 176 30.8056462 7 + 83 10.2392172 3 177 33.8210278 7 + 84 11.6683618 3 178 0.5044732 8 + 85 11.6683618 3 179 1.8736388 8 + 86 21.7805623 3 180 3.9820355 8 + 87 26.1525016 3 181 3.9820355 8 + 88 26.1525016 3 182 4.8980093 8 + 89 26.1525016 3 183 10.2392172 8 + 90 27.7925448 3 184 10.2392172 8 + 91 27.7925448 3 185 11.6683618 8 + 92 0.0954062 4 186 26.1525016 8 + 93 0.7258500 4 187 26.1525016 8 + 94 1.6719723 4 188 27.7925448 8 +------------------------------------------------------------------------ + -2.05850967596296 -1.32691398363295 -1.32691398363295 + -1.32691398363294 -0.144928523559792 8.695180615365181E-002 + 8.695180615366264E-002 0.248582619298953 0.666034504260749 + 0.666034504260763 1.58739407199474 1.66547656285275 + 1.66547656285275 1.66547656285276 2.05872246547777 + 2.05872246547786 4.89740259671591 4.89740259671593 + 4.89740259671594 5.39374961746341 5.39374961746346 + 5.68971498339273 8.82616289943067 8.82616289943070 + 8.82616289943071 8.82616289943074 12.3166948786099 + 12.3166948786100 12.3166948786100 13.5227805977693 + 13.5227805977694 19.0116178159612 22.0613409875329 + 22.0613409875330 22.0613409875330 22.0613409875330 + 30.7294077515316 30.7294077515316 30.7294077515317 + 33.7367377586241 33.7367377586241 98.7072280970503 + -9.916805253792954E-002 8.776196412089637E-002 0.501061480616584 + 0.501061480616592 0.715638621467508 1.84386765394591 + 1.84386765394591 2.47764880111986 3.97130062334098 + 3.97130062334099 3.97130062334100 4.81961394492739 + 4.81961394492740 7.02806469794716 10.2032582795739 + 10.2032582795739 10.2032582795740 11.5632312101942 + 11.5632312101943 21.6889131259153 26.0923924892822 + 26.0923924892822 26.0923924892823 27.7006438065267 + 27.7006438065267 -9.916805253791119E-002 8.776196412089701E-002 + 0.501061480616585 0.501061480616586 0.715638621467509 + 1.84386765394592 1.84386765394593 2.47764880111978 + 3.97130062334099 3.97130062334099 3.97130062334100 + 4.81961394492738 4.81961394492740 7.02806469794708 + 10.2032582795739 10.2032582795739 10.2032582795740 + 11.5632312101942 11.5632312101943 21.6889131259165 + 26.0923924892822 26.0923924892823 26.0923924892823 + 27.7006438065266 27.7006438065267 8.695180615365106E-002 + 0.666034504260745 1.66547656285275 1.66547656285276 + 2.05872246547781 4.89740259671592 4.89740259671594 + 5.39374961746340 8.82616289943064 8.82616289943066 + 8.82616289943070 12.3166948786099 12.3166948786100 + 13.5227805977692 22.0613409875328 22.0613409875328 + 22.0613409875329 30.7294077515316 30.7294077515316 + 33.7367377586243 -9.916805253792736E-002 8.776196412089242E-002 + 0.501061480616574 0.501061480616576 0.715638621467455 + 1.84386765394591 1.84386765394593 2.47764880111974 + 3.97130062334098 3.97130062334098 3.97130062334099 + 4.81961394492738 4.81961394492741 7.02806469794710 + 10.2032582795739 10.2032582795739 10.2032582795740 + 11.5632312101943 11.5632312101943 21.6889131259159 + 26.0923924892822 26.0923924892823 26.0923924892823 + 27.7006438065267 27.7006438065267 8.695180615365194E-002 + 0.666034504260709 1.66547656285274 1.66547656285276 + 2.05872246547780 4.89740259671592 4.89740259671596 + 5.39374961746340 8.82616289943066 8.82616289943069 + 8.82616289943072 12.3166948786099 12.3166948786099 + 13.5227805977693 22.0613409875328 22.0613409875328 + 22.0613409875329 30.7294077515316 30.7294077515316 + 33.7367377586244 8.695180615365339E-002 0.666034504260736 + 1.66547656285275 1.66547656285276 2.05872246547780 + 4.89740259671591 4.89740259671595 5.39374961746344 + 8.82616289943066 8.82616289943067 8.82616289943071 + 12.3166948786099 12.3166948786100 13.5227805977694 + 22.0613409875328 22.0613409875328 22.0613409875329 + 30.7294077515316 30.7294077515316 33.7367377586244 + 0.501061480616573 1.84386765394590 3.97130062334097 + 3.97130062334099 4.81961394492738 10.2032582795740 + 10.2032582795740 11.5632312101943 26.0923924892822 + 26.0923924892823 27.7006438065267 + -1.54258113425835 -0.131991731860730 9.540618816037695E-002 + 9.540618816037943E-002 0.284419920501853 0.725849951852290 + 0.725849951852296 1.67142412366120 1.67197233463478 + 1.67197233463478 1.67197233463479 2.19415633180372 + 2.19415633180373 4.93233986912648 4.93233986912648 + 4.93233986912649 5.55397383343603 5.55397383343605 + 5.80379215217355 8.84384278448223 8.84384278448227 + 8.84384278448228 8.84384278448229 12.3870148576060 + 12.3870148576060 12.3870148576060 13.6559247318374 + 13.6559247318374 19.1023401456496 22.1009204711181 + 22.1009204711182 22.1009204711182 22.1009204711182 + 30.8056462251662 30.8056462251663 30.8056462251663 + 33.8210278308822 33.8210278308822 98.7387389790167 + -0.383173372447822 -8.362955721057073E-002 0.132976174948943 + 0.504473208733925 0.504473208733940 0.815111983193617 + 1.87363880571742 1.87363880571743 2.61182076535912 + 3.98203548389683 3.98203548389683 3.98203548389684 + 4.89800926828051 4.89800926828053 7.16146007713493 + 10.2392172277415 10.2392172277415 10.2392172277417 + 11.6683617750210 11.6683617750210 21.7805622913522 + 26.1525016171414 26.1525016171414 26.1525016171415 + 27.7925447945504 27.7925447945505 -0.383173372447824 + -8.362955721055594E-002 0.132976174948928 0.504473208733940 + 0.504473208733941 0.815111983193587 1.87363880571742 + 1.87363880571743 2.61182076535909 3.98203548389682 + 3.98203548389683 3.98203548389683 4.89800926828049 + 4.89800926828051 7.16146007713486 10.2392172277415 + 10.2392172277416 10.2392172277417 11.6683617750210 + 11.6683617750210 21.7805622913543 26.1525016171414 + 26.1525016171414 26.1525016171414 27.7925447945504 + 27.7925447945505 9.540618816038005E-002 0.725849951852295 + 1.67197233463478 1.67197233463479 2.19415633180372 + 4.93233986912650 4.93233986912651 5.55397383343604 + 8.84384278448221 8.84384278448223 8.84384278448226 + 12.3870148576060 12.3870148576060 13.6559247318373 + 22.1009204711180 22.1009204711181 22.1009204711181 + 30.8056462251663 30.8056462251663 33.8210278308823 + -0.383173372447810 -8.362955721055185E-002 0.132976174948937 + 0.504473208733939 0.504473208733940 0.815111983193533 + 1.87363880571742 1.87363880571744 2.61182076535899 + 3.98203548389681 3.98203548389682 3.98203548389682 + 4.89800926828052 4.89800926828054 7.16146007713489 + 10.2392172277415 10.2392172277415 10.2392172277417 + 11.6683617750210 11.6683617750211 21.7805622913537 + 26.1525016171414 26.1525016171414 26.1525016171415 + 27.7925447945504 27.7925447945504 9.540618816038016E-002 + 0.725849951852302 1.67197233463478 1.67197233463479 + 2.19415633180374 4.93233986912651 4.93233986912653 + 5.55397383343604 8.84384278448222 8.84384278448224 + 8.84384278448228 12.3870148576060 12.3870148576060 + 13.6559247318373 22.1009204711180 22.1009204711180 + 22.1009204711181 30.8056462251662 30.8056462251663 + 33.8210278308824 9.540618816036739E-002 0.725849951852274 + 1.67197233463477 1.67197233463479 2.19415633180371 + 4.93233986912649 4.93233986912652 5.55397383343601 + 8.84384278448221 8.84384278448223 8.84384278448227 + 12.3870148576060 12.3870148576060 13.6559247318373 + 22.1009204711180 22.1009204711180 22.1009204711181 + 30.8056462251662 30.8056462251662 33.8210278308824 + 0.504473208733934 1.87363880571742 3.98203548389681 + 3.98203548389681 4.89800926828052 10.2392172277416 + 10.2392172277416 11.6683617750210 26.1525016171414 + 26.1525016171415 27.7925447945505 + @CHECKOUT-I, Total execution time (CPU/WALL): 41.17/ 178.10 seconds. +--executable xvtran finished with status 0 in 178.15 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185494 + PPPH 1579844 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37548124 + PPPH1H 1632086 + PPPH2H 405614 + PPHH 17969 + PHPH1P 2412 + PHPH2P 23070 + PHHH1P 113 + PHHH2P 290 + HHHH 4 + + TOTAL 39629682 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372586003295 a.u. + E2(AA) = -0.032409016581 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.081305431950 a.u. + E2(SINGLE) = -0.002989275633 a.u. + E2(TOT) = -0.113714448531 a.u. + Total MP2 energy = -74.489289727459 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 97 15]-0.01007 [ 4 2 117 47]-0.00976 [ 3 2 72 47]-0.00976 +[ 4 3 117 72]-0.00976 [ 4 2 142 16] 0.00936 [ 3 2 94 9] 0.00861 +[ 3 2 94 15] 0.00832 [ 3 2 97 9]-0.00827 [ 4 3 159 10] 0.00819 +[ 4 3 162 16] 0.00808 [ 4 3 162 10]-0.00787 [ 4 2 139 16]-0.00774 +[ 4 2 120 47]-0.00760 [ 4 3 120 72]-0.00760 [ 3 2 75 47]-0.00760 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0681256996. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 16 112] 0.01998 [ 4 1 10 112]-0.01881 [ 3 1 15 66]-0.01858 +[ 2 1 9 40] 0.01790 [ 3 1 162 112] 0.01744 [ 4 1 162 66] 0.01744 +[ 2 1 97 66] 0.01744 [ 2 1 142 112] 0.01744 [ 3 1 97 40] 0.01744 +[ 4 1 142 40] 0.01744 [ 2 1 139 112]-0.01653 [ 4 1 139 40]-0.01653 +[ 2 1 94 66]-0.01653 [ 3 1 94 40]-0.01653 [ 4 1 159 66]-0.01653 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1173751356. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.03/ 13.97 seconds. +--executable xintprc finished with status 0 in 14.08 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.116759581846 a.u. + transposing abij + The total correlation energy is -0.127877860990 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.43491177E-02. + Largest element of DIIS residual : -0.43491177E-02. + transposing abij + The total correlation energy is -0.130334599002 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14054201E-02. + Largest element of DIIS residual : 0.66491807E-03. + transposing abij + The total correlation energy is -0.131170351139 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33000347E-03. + Largest element of DIIS residual : -0.37504537E-03. + transposing abij + The total correlation energy is -0.131264554193 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12728802E-03. + Largest element of DIIS residual : -0.76101791E-04. + transposing abij + The total correlation energy is -0.131278305825 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.37797091E-04. + Largest element of DIIS residual : 0.13095476E-04. + transposing abij + The total correlation energy is -0.131278830131 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.81971600E-05. + Largest element of DIIS residual : -0.60449515E-05. + transposing abij + The total correlation energy is -0.131279393675 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17174646E-05. + Largest element of DIIS residual : -0.30882830E-06. + transposing abij + The total correlation energy is -0.131279561227 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.20594479E-06. + Largest element of DIIS residual : -0.92252516E-07. + transposing abij + The total correlation energy is -0.131279567157 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.79421263E-07. + Largest element of DIIS residual : -0.47289367E-07. + transposing abij + The total correlation energy is -0.131279570287 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13352781E-07. + Largest element of DIIS residual : -0.99352498E-08. + transposing abij + The total correlation energy is -0.131279572505 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.65032976E-08. + Largest element of DIIS residual : 0.41455780E-08. + transposing abij + The total correlation energy is -0.131279573860 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.73709691E-09. + Largest element of DIIS residual : -0.63397173E-09. + transposing abij + The total correlation energy is -0.131279574235 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.71530046E-09. + Largest element of DIIS residual : -0.25429045E-09. + transposing abij + The total correlation energy is -0.131279574399 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17903827E-09. + Largest element of DIIS residual : 0.12363394E-09. + transposing abij + The total correlation energy is -0.131279574449 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.61253877E-10. + Largest element of DIIS residual : -0.18773229E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.131279574458 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ]-0.01818 [ 1 5 ] 0.01419 [ 1 11 ] 0.01396 +[ 1 22 ]-0.00314 [ 4 120 ] 0.00159 [ 3 75 ] 0.00159 +[ 2 50 ] 0.00159 [ 2 47 ] 0.00090 [ 4 117 ] 0.00090 +[ 3 72 ] 0.00090 [ 4 113 ]-0.00067 [ 2 43 ]-0.00067 +[ 3 68 ]-0.00067 [ 2 56 ] 0.00053 [ 3 81 ] 0.00053 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0273775027. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 117 47]-0.01152 [ 3 2 72 47]-0.01152 [ 4 3 117 72]-0.01152 +[ 3 2 97 15]-0.01051 [ 4 2 142 16] 0.00977 [ 3 2 94 9] 0.00895 +[ 4 3 120 72]-0.00883 [ 4 2 120 47]-0.00883 [ 3 2 75 47]-0.00883 +[ 4 2 117 50]-0.00883 [ 3 2 72 50]-0.00883 [ 4 3 117 75]-0.00883 +[ 3 2 94 15] 0.00869 [ 3 2 97 9]-0.00863 [ 4 3 159 10] 0.00851 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0751756740. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ] 0.02129 [ 1 2 ]-0.01782 [ 1 8 ]-0.01232 +[ 1 19 ] 0.00114 [ 1 29 ] 0.00058 [ 1 39 ]-0.00004 +[ 1 11 ] 0.00000 [ 1 9 ] 0.00000 [ 1 10 ]-0.00000 +[ 1 28 ] 0.00000 [ 1 38 ] 0.00000 [ 1 18 ] 0.00000 +[ 1 37 ] 0.00000 [ 1 26 ]-0.00000 [ 1 17 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0304015748. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 10 112]-0.02538 [ 4 1 16 112] 0.02474 [ 2 1 9 40] 0.02415 +[ 3 1 15 66]-0.02301 [ 2 1 139 112]-0.02230 [ 4 1 139 40]-0.02230 +[ 2 1 94 66]-0.02230 [ 3 1 94 40]-0.02230 [ 4 1 159 66]-0.02230 +[ 3 1 159 112]-0.02230 [ 3 1 162 112] 0.02160 [ 4 1 162 66] 0.02160 +[ 2 1 97 66] 0.02160 [ 2 1 142 112] 0.02160 [ 3 1 97 40] 0.02160 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1453593445. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.116759581846 -74.489345585142 DIIS + 1 -0.127877860990 -74.500463864285 DIIS + 2 -0.130334599002 -74.502920602298 DIIS + 3 -0.131170351139 -74.503756354434 DIIS + 4 -0.131264554193 -74.503850557488 DIIS + 5 -0.131278305825 -74.503864309120 DIIS + 6 -0.131278830131 -74.503864833426 DIIS + 7 -0.131279393675 -74.503865396970 DIIS + 8 -0.131279561227 -74.503865564522 DIIS + 9 -0.131279567157 -74.503865570453 DIIS + 10 -0.131279570287 -74.503865573583 DIIS + 11 -0.131279572505 -74.503865575800 DIIS + 12 -0.131279573860 -74.503865577155 DIIS + 13 -0.131279574235 -74.503865577531 DIIS + 14 -0.131279574399 -74.503865577694 DIIS + 15 -0.131279574458 -74.503865577754 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.37258600329544 a.u. + The correlation energy is -0.13127957445811 a.u. + The total energy is -74.50386557775356 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 1521.87/ 493.49 seconds. +--executable xvcc finished with status 0 in 493.54 seconds (walltime). + The final electronic energy is -74.503865577753558 a.u. + This computation required 740.02 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 10:49:14 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt b/O+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..6fbabe4 --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aV6Z-EMSL_CCSDpT.txt @@ -0,0 +1,1625 @@ +Starting run at: Tue Mar 19 10:23:37 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra779 + Tue Mar 19 10:23:37 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 1.31 seconds. +--executable xjoda finished with status 0 in 1.38 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.310000000000000E-005 -9.700000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266000000000000E-004 -5.140000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563000000000000E-004 -2.169000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916000000000001E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119770000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238760000000000E-002 -7.533100000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285969999999999E-002 -1.978890000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583800000000 -4.606280000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893400000000 -0.137542100000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426100000000 -0.105119400000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049100000000000E-002 0.144771400000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680000000000000E-004 0.441463300000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.365800000000000 1.057100000000000E-003 0.444681400000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.157000000000000 -9.720000000000000E-005 0.128242500000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.935000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 525.600000000000 1.666000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.600000000000 1.433300000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 40.3400000000000 7.547600000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.1800000000000 2.859450000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.24500000000000 8.438850000000001E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.73200000000000 0.187483400000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.22700000000000 0.297905700000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.549200000000000 0.338557500000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260900000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.09/ 0.10 SECONDS. + @TWOEL-I, 482321 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119775 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366897 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122549 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091542. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 46.46/ 46.99 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 46.57/ 47.79 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 47.85 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.177607626660006 0.9132525258D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.114735689156745 0.9055074033D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.119460410447047 0.1833342709D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.344040214110009 0.8522212927D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.370525503272788 0.2362563954D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372529574530006 0.4180735826D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372584100220138 0.5255548283D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372585567518428 0.1289400800D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372586001460292 0.4616184250D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372586003291929 0.4979862266D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372586003295609 0.1335391899D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372586003295638 0.1792150655D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372586003295723 0.1085027805D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -74.372586003295751 0.7320788975D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.372586003295439 0.5445532913D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4115052434 -582.6366783505 Ag Ag (1) + 2 2 -2.0585096760 -56.0148960252 Ag Ag (1) + 3 41 -1.3269139836 -36.1071651475 T1u B2u (2) + 4 67 -1.3269139836 -36.1071651475 T1u B3u (3) + 5 113 -1.3269139836 -36.1071651475 T1u B1u (5) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1449285236 -3.9437056202 Ag Ag (1) + 7 42 -0.0991680525 -2.6984998986 T1u B2u (2) + 8 114 -0.0991680525 -2.6984998986 T1u B1u (5) + 9 68 -0.0991680525 -2.6984998986 T1u B3u (3) + 10 93 0.0869518062 2.3660789346 Hg B1g (4) + 11 4 0.0869518062 2.3660789346 Hg Ag (1) + 12 139 0.0869518062 2.3660789346 Hg B3g (6) + 13 159 0.0869518062 2.3660789346 Hg B2g (7) + 14 5 0.0869518062 2.3660789346 Hg Ag (1) + 15 115 0.0877619641 2.3881244536 T1u B1u (5) + 16 43 0.0877619641 2.3881244536 T1u B2u (2) + 17 69 0.0877619641 2.3881244536 T1u B3u (3) + 18 6 0.2485826193 6.7642769603 Ag Ag (1) + 19 179 0.5010614806 13.6345760560 u Au (8) + 20 116 0.5010614806 13.6345760560 u B1u (5) + 21 117 0.5010614806 13.6345760560 u B1u (5) + 22 44 0.5010614806 13.6345760560 u B2u (2) + 23 70 0.5010614806 13.6345760560 u B3u (3) + 24 71 0.5010614806 13.6345760560 u B3u (3) + 25 45 0.5010614806 13.6345760560 u B2u (2) + 26 140 0.6660345043 18.1237202531 Hg B3g (6) + 27 160 0.6660345043 18.1237202531 Hg B2g (7) + 28 94 0.6660345043 18.1237202531 Hg B1g (4) + 29 7 0.6660345043 18.1237202531 Hg Ag (1) + 30 8 0.6660345043 18.1237202531 Hg Ag (1) + 31 118 0.7156386215 19.4735169046 T1u B1u (5) + 32 46 0.7156386215 19.4735169046 T1u B2u (2) + 33 72 0.7156386215 19.4735169046 T1u B3u (3) + 34 9 1.5873940720 43.1951886999 Ag Ag (1) + 35 141 1.6654765629 45.3199212955 g B3g (6) + 36 161 1.6654765629 45.3199212955 g B2g (7) + 37 10 1.6654765629 45.3199212955 g Ag (1) + 38 95 1.6654765629 45.3199212955 g B1g (4) + 39 11 1.6654765629 45.3199212955 g Ag (1) + 40 96 1.6654765629 45.3199212955 g B1g (4) + 41 142 1.6654765629 45.3199212955 g B3g (6) + 42 12 1.6654765629 45.3199212955 g Ag (1) + 43 162 1.6654765629 45.3199212955 g B2g (7) + 44 180 1.8438676539 50.1741896704 u Au (8) + 45 47 1.8438676539 50.1741896704 u B2u (2) + 46 48 1.8438676539 50.1741896704 u B2u (2) + 47 119 1.8438676539 50.1741896704 u B1u (5) + 48 73 1.8438676539 50.1741896704 u B3u (3) + 49 120 1.8438676539 50.1741896704 u B1u (5) + 50 74 1.8438676539 50.1741896704 u B3u (3) + 51 13 2.0587224655 56.0206863223 Hg Ag (1) + 52 143 2.0587224655 56.0206863223 Hg B3g (6) + 53 163 2.0587224655 56.0206863223 Hg B2g (7) + 54 97 2.0587224655 56.0206863223 Hg B1g (4) + 55 14 2.0587224655 56.0206863223 Hg Ag (1) + 56 121 2.4776488011 67.4202514578 T1u B1u (5) + 57 75 2.4776488011 67.4202514578 T1u B3u (3) + 58 49 2.4776488011 67.4202514578 T1u B2u (2) + 59 181 3.9713006233 108.0645838584 Au (8) + 60 122 3.9713006233 108.0645838584 B1u (5) + 61 123 3.9713006233 108.0645838584 B1u (5) + 62 50 3.9713006233 108.0645838584 B2u (2) + 63 182 3.9713006233 108.0645838584 Au (8) + 64 124 3.9713006233 108.0645838584 B1u (5) + 65 76 3.9713006233 108.0645838584 B3u (3) + 66 51 3.9713006233 108.0645838584 B2u (2) + 67 77 3.9713006233 108.0645838584 B3u (3) + 68 52 3.9713006233 108.0645838584 B2u (2) + 69 78 3.9713006233 108.0645838584 B3u (3) + 70 79 4.8196139449 131.1483628954 u B3u (3) + 71 125 4.8196139449 131.1483628954 u B1u (5) + 72 183 4.8196139449 131.1483628954 u Au (8) + 73 53 4.8196139449 131.1483628954 u B2u (2) + 74 54 4.8196139449 131.1483628954 u B2u (2) + 75 80 4.8196139449 131.1483628954 u B3u (3) + 76 126 4.8196139449 131.1483628954 u B1u (5) + 77 15 4.8974025967 133.2650997234 g Ag (1) + 78 164 4.8974025967 133.2650997234 g B2g (7) + 79 144 4.8974025967 133.2650997234 g B3g (6) + 80 98 4.8974025967 133.2650997234 g B1g (4) + 81 16 4.8974025967 133.2650997234 g Ag (1) + 82 17 4.8974025967 133.2650997234 g Ag (1) + 83 99 4.8974025967 133.2650997234 g B1g (4) + 84 165 4.8974025967 133.2650997234 g B2g (7) + 85 145 4.8974025967 133.2650997234 g B3g (6) + 86 100 5.3937496175 146.7713888044 Hg B1g (4) + 87 146 5.3937496175 146.7713888044 Hg B3g (6) + 88 18 5.3937496175 146.7713888044 Hg Ag (1) + 89 166 5.3937496175 146.7713888044 Hg B2g (7) + 90 19 5.3937496175 146.7713888044 Hg Ag (1) + 91 20 5.6897149834 154.8250158498 Ag Ag (1) + 92 81 7.0280646979 191.2433630558 T1u B3u (3) + 93 127 7.0280646979 191.2433630558 T1u B1u (5) + 94 55 7.0280646979 191.2433630558 T1u B2u (2) + 95 101 8.8261628994 240.1721026073 XXXX XXXX (4) + 96 102 8.8261628994 240.1721026073 XXXX XXXX (4) + 97 147 8.8261628994 240.1721026073 XXXX XXXX (6) + 98 167 8.8261628994 240.1721026073 XXXX XXXX (7) + 99 21 8.8261628994 240.1721026073 XXXX XXXX (1) + 100 168 8.8261628994 240.1721026073 XXXX XXXX (7) + 101 148 8.8261628994 240.1721026073 XXXX XXXX (6) + 102 103 8.8261628994 240.1721026073 XXXX XXXX (4) + 103 22 8.8261628994 240.1721026073 XXXX XXXX (1) + 104 23 8.8261628994 240.1721026073 XXXX XXXX (1) + 105 169 8.8261628994 240.1721026073 XXXX XXXX (7) + 106 149 8.8261628994 240.1721026073 XXXX XXXX (6) + 107 24 8.8261628994 240.1721026073 XXXX XXXX (1) + 108 56 10.2032582796 277.6447729747 B2u (2) + 109 128 10.2032582796 277.6447729747 B3u (5) + 110 82 10.2032582796 277.6447729747 B1u (3) + 111 57 10.2032582796 277.6447729747 B2u (2) + 112 129 10.2032582796 277.6447729747 B1u (5) + 113 83 10.2032582796 277.6447729747 B3u (3) + 114 184 10.2032582796 277.6447729747 Au (8) + 115 185 10.2032582796 277.6447729747 Au (8) + 116 58 10.2032582796 277.6447729747 B2u (2) + 117 84 10.2032582796 277.6447729747 B3u (3) + 118 130 10.2032582796 277.6447729747 B1u (5) + 119 85 11.5632312102 314.6515178034 u B3u (3) + 120 59 11.5632312102 314.6515178034 u B2u (2) + 121 186 11.5632312102 314.6515178034 u Au (8) + 122 131 11.5632312102 314.6515178034 u B1u (5) + 123 60 11.5632312102 314.6515178034 u B2u (2) + 124 86 11.5632312102 314.6515178034 u B3u (3) + 125 132 11.5632312102 314.6515178034 u B1u (5) + 126 25 12.3166948786 335.1543065627 g Ag (1) + 127 150 12.3166948786 335.1543065627 g B3g (6) + 128 170 12.3166948786 335.1543065627 g B2g (7) + 129 104 12.3166948786 335.1543065627 g B1g (4) + 130 151 12.3166948786 335.1543065627 g B3g (6) + 131 171 12.3166948786 335.1543065627 g B2g (7) + 132 105 12.3166948786 335.1543065627 g B1g (4) + 133 26 12.3166948786 335.1543065627 g Ag (1) + 134 27 12.3166948786 335.1543065627 g Ag (1) + 135 106 13.5227805978 367.9735674800 Hg B1g (4) + 136 152 13.5227805978 367.9735674800 Hg B3g (6) + 137 28 13.5227805978 367.9735674800 Hg Ag (1) + 138 172 13.5227805978 367.9735674800 Hg B2g (7) + 139 29 13.5227805978 367.9735674800 Hg Ag (1) + 140 30 19.0116178160 517.3324214444 Ag Ag (1) + 141 61 21.6889131259 590.1853305986 T1u B2u (2) + 142 133 21.6889131259 590.1853305986 T1u B1u (5) + 143 87 21.6889131259 590.1853305986 T1u B3u (3) + 144 173 22.0613409875 600.3196079299 XXXX XXXX (7) + 145 153 22.0613409875 600.3196079299 XXXX XXXX (6) + 146 154 22.0613409875 600.3196079299 XXXX XXXX (6) + 147 174 22.0613409875 600.3196079299 XXXX XXXX (7) + 148 107 22.0613409875 600.3196079299 XXXX XXXX (4) + 149 108 22.0613409875 600.3196079299 XXXX XXXX (4) + 150 155 22.0613409875 600.3196079299 XXXX XXXX (6) + 151 175 22.0613409875 600.3196079299 XXXX XXXX (7) + 152 31 22.0613409875 600.3196079299 XXXX XXXX (1) + 153 109 22.0613409875 600.3196079299 XXXX XXXX (4) + 154 32 22.0613409875 600.3196079299 XXXX XXXX (1) + 155 33 22.0613409875 600.3196079299 XXXX XXXX (1) + 156 34 22.0613409875 600.3196079299 XXXX XXXX (1) + 157 62 26.0923924893 710.0100958491 B2u (2) + 158 88 26.0923924893 710.0100958491 B3u (3) + 159 134 26.0923924893 710.0100958491 B1u (5) + 160 187 26.0923924893 710.0100958491 Au (8) + 161 63 26.0923924893 710.0100958491 B2u (2) + 162 89 26.0923924893 710.0100958491 B3u (3) + 163 135 26.0923924893 710.0100958491 B1u (5) + 164 188 26.0923924893 710.0100958491 Au (8) + 165 90 26.0923924893 710.0100958491 B3u (3) + 166 64 26.0923924893 710.0100958491 B2u (2) + 167 136 26.0923924893 710.0100958491 B1u (5) + 168 91 27.7006438065 753.7728390462 u B3u (3) + 169 137 27.7006438065 753.7728390462 u B1u (5) + 170 65 27.7006438065 753.7728390462 u B2u (2) + 171 189 27.7006438065 753.7728390462 u Au (8) + 172 138 27.7006438065 753.7728390462 u B1u (5) + 173 92 27.7006438065 753.7728390462 u B3u (3) + 174 66 27.7006438065 753.7728390462 u B2u (2) + 175 35 30.7294077515 836.1896959819 g Ag (1) + 176 176 30.7294077515 836.1896959819 g B2g (7) + 177 156 30.7294077515 836.1896959819 g B3g (6) + 178 110 30.7294077515 836.1896959819 g B1g (4) + 179 177 30.7294077515 836.1896959819 g B2g (7) + 180 36 30.7294077515 836.1896959819 g Ag (1) + 181 157 30.7294077515 836.1896959819 g B1g (6) + 182 111 30.7294077515 836.1896959819 g B3g (4) + 183 37 30.7294077515 836.1896959819 g Ag (1) + 184 38 33.7367377586 918.0233058152 Hg Ag (1) + 185 39 33.7367377586 918.0233058152 Hg Ag (1) + 186 112 33.7367377586 918.0233058152 Hg B1g (4) + 187 178 33.7367377586 918.0233058152 Hg B2g (7) + 188 158 33.7367377586 918.0233058152 Hg B3g (6) + 189 40 98.7072280971 2685.9602281001 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815201991 -579.0996054738 Ag Ag (1) + 2 2 -1.5425811343 -41.9757666699 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 67 -0.3831733724 -10.4266775463 T1u B3u (3) + 4 41 -0.3831733724 -10.4266775463 T1u B2u (2) + 5 113 -0.3831733724 -10.4266775463 T1u B1u (5) + 6 3 -0.1319917319 -3.5916776213 Ag Ag (1) + 7 42 -0.0836295572 -2.2756759448 T1u B2u (2) + 8 68 -0.0836295572 -2.2756759448 T1u B3u (3) + 9 114 -0.0836295572 -2.2756759448 T1u B1u (5) + 10 159 0.0954061882 2.5961343648 Hg B2g (7) + 11 4 0.0954061882 2.5961343648 Hg Ag (1) + 12 5 0.0954061882 2.5961343648 Hg Ag (1) + 13 93 0.0954061882 2.5961343648 Hg B1g (4) + 14 139 0.0954061882 2.5961343648 Hg B3g (6) + 15 69 0.1329761749 3.6184656796 T1u B3u (3) + 16 115 0.1329761749 3.6184656796 T1u B1u (5) + 17 43 0.1329761749 3.6184656796 T1u B2u (2) + 18 6 0.2844199205 7.7394595034 Ag Ag (1) + 19 44 0.5044732087 13.7274138979 u B2u (2) + 20 179 0.5044732087 13.7274138979 u Au (8) + 21 116 0.5044732087 13.7274138979 u B1u (5) + 22 70 0.5044732087 13.7274138979 u B3u (3) + 23 117 0.5044732087 13.7274138979 u B1u (5) + 24 45 0.5044732087 13.7274138979 u B2u (2) + 25 71 0.5044732087 13.7274138979 u B3u (3) + 26 160 0.7258499519 19.7513813307 Hg B2g (7) + 27 7 0.7258499519 19.7513813307 Hg Ag (1) + 28 94 0.7258499519 19.7513813307 Hg B1g (4) + 29 8 0.7258499519 19.7513813307 Hg Ag (1) + 30 140 0.7258499519 19.7513813307 Hg B3g (6) + 31 118 0.8151119832 22.1803246886 T1u B1u (5) + 32 72 0.8151119832 22.1803246886 T1u B3u (3) + 33 46 0.8151119832 22.1803246886 T1u B2u (2) + 34 9 1.6714241237 45.4817626530 Ag Ag (1) + 35 161 1.6719723346 45.4966802319 g B2g (7) + 36 95 1.6719723346 45.4966802319 g B1g (4) + 37 10 1.6719723346 45.4966802319 g Ag (1) + 38 141 1.6719723346 45.4966802319 g B3g (6) + 39 11 1.6719723346 45.4966802319 g Ag (1) + 40 162 1.6719723346 45.4966802319 g B2g (7) + 41 12 1.6719723346 45.4966802319 g Ag (1) + 42 96 1.6719723346 45.4966802319 g B1g (4) + 43 142 1.6719723346 45.4966802319 g B3g (6) + 44 47 1.8736388057 50.9843038955 u B2u (2) + 45 73 1.8736388057 50.9843038955 u B3u (3) + 46 119 1.8736388057 50.9843038955 u B1u (5) + 47 180 1.8736388057 50.9843038955 u Au (8) + 48 48 1.8736388057 50.9843038955 u B2u (2) + 49 74 1.8736388057 50.9843038955 u B3u (3) + 50 120 1.8736388057 50.9843038955 u B1u (5) + 51 163 2.1941563318 59.7060291842 Hg B2g (7) + 52 97 2.1941563318 59.7060291842 Hg B1g (4) + 53 13 2.1941563318 59.7060291842 Hg Ag (1) + 54 14 2.1941563318 59.7060291842 Hg Ag (1) + 55 143 2.1941563318 59.7060291842 Hg B3g (6) + 56 121 2.6118207654 71.0712562183 T1u B1u (5) + 57 75 2.6118207654 71.0712562183 T1u B3u (3) + 58 49 2.6118207654 71.0712562183 T1u B2u (2) + 59 181 3.9820354839 108.3566942647 Au (8) + 60 182 3.9820354839 108.3566942647 Au (8) + 61 122 3.9820354839 108.3566942647 B1u (5) + 62 123 3.9820354839 108.3566942647 B1u (5) + 63 124 3.9820354839 108.3566942647 B1u (5) + 64 76 3.9820354839 108.3566942647 B3u (3) + 65 50 3.9820354839 108.3566942647 B2u (2) + 66 77 3.9820354839 108.3566942647 B3u (3) + 67 51 3.9820354839 108.3566942647 B2u (2) + 68 78 3.9820354839 108.3566942647 B3u (3) + 69 52 3.9820354839 108.3566942647 B2u (2) + 70 79 4.8980092683 133.2816080959 u B3u (3) + 71 80 4.8980092683 133.2816080959 u B3u (3) + 72 53 4.8980092683 133.2816080959 u B2u (2) + 73 183 4.8980092683 133.2816080959 u Au (8) + 74 125 4.8980092683 133.2816080959 u B1u (5) + 75 54 4.8980092683 133.2816080959 u B2u (2) + 76 126 4.8980092683 133.2816080959 u B1u (5) + 77 15 4.9323398691 134.2157912379 g Ag (1) + 78 16 4.9323398691 134.2157912379 g Ag (1) + 79 17 4.9323398691 134.2157912379 g Ag (1) + 80 164 4.9323398691 134.2157912379 g B2g (7) + 81 98 4.9323398691 134.2157912379 g B1g (4) + 82 99 4.9323398691 134.2157912379 g B1g (4) + 83 144 4.9323398691 134.2157912379 g B3g (6) + 84 165 4.9323398691 134.2157912379 g B2g (7) + 85 145 4.9323398691 134.2157912379 g B3g (6) + 86 166 5.5539738334 151.1313113752 Hg B2g (7) + 87 18 5.5539738334 151.1313113752 Hg Ag (1) + 88 146 5.5539738334 151.1313113752 Hg B3g (6) + 89 100 5.5539738334 151.1313113752 Hg B1g (4) + 90 19 5.5539738334 151.1313113752 Hg Ag (1) + 91 20 5.8037921522 157.9292134267 Ag Ag (1) + 92 81 7.1614600771 194.8732358627 T1u B3u (3) + 93 127 7.1614600771 194.8732358627 T1u B1u (5) + 94 55 7.1614600771 194.8732358627 T1u B2u (2) + 95 101 8.8438427845 240.6531967379 XXXX XXXX (4) + 96 167 8.8438427845 240.6531967379 XXXX XXXX (7) + 97 147 8.8438427845 240.6531967379 XXXX XXXX (6) + 98 21 8.8438427845 240.6531967379 XXXX XXXX (1) + 99 102 8.8438427845 240.6531967379 XXXX XXXX (4) + 100 168 8.8438427845 240.6531967379 XXXX XXXX (7) + 101 148 8.8438427845 240.6531967379 XXXX XXXX (6) + 102 103 8.8438427845 240.6531967379 XXXX XXXX (4) + 103 22 8.8438427845 240.6531967379 XXXX XXXX (1) + 104 169 8.8438427845 240.6531967379 XXXX XXXX (7) + 105 23 8.8438427845 240.6531967379 XXXX XXXX (1) + 106 149 8.8438427845 240.6531967379 XXXX XXXX (6) + 107 24 8.8438427845 240.6531967379 XXXX XXXX (1) + 108 56 10.2392172277 278.6232657000 B2u (2) + 109 128 10.2392172277 278.6232657000 B1u (5) + 110 129 10.2392172277 278.6232657000 B3u (5) + 111 82 10.2392172277 278.6232657000 B1u (3) + 112 57 10.2392172277 278.6232657000 B2u (2) + 113 83 10.2392172277 278.6232657000 B3u (3) + 114 184 10.2392172277 278.6232657000 Au (8) + 115 185 10.2392172277 278.6232657000 Au (8) + 116 58 10.2392172277 278.6232657000 B2u (2) + 117 130 10.2392172277 278.6232657000 B1u (5) + 118 84 10.2392172277 278.6232657000 B3u (3) + 119 59 11.6683617750 317.5122659100 u B2u (2) + 120 85 11.6683617750 317.5122659100 u B3u (3) + 121 131 11.6683617750 317.5122659100 u B1u (5) + 122 86 11.6683617750 317.5122659100 u B3u (3) + 123 186 11.6683617750 317.5122659100 u Au (8) + 124 60 11.6683617750 317.5122659100 u B2u (2) + 125 132 11.6683617750 317.5122659100 u B1u (5) + 126 25 12.3870148576 337.0678104718 g Ag (1) + 127 104 12.3870148576 337.0678104718 g B1g (4) + 128 170 12.3870148576 337.0678104718 g B2g (7) + 129 150 12.3870148576 337.0678104718 g B3g (6) + 130 171 12.3870148576 337.0678104718 g B2g (7) + 131 105 12.3870148576 337.0678104718 g B1g (4) + 132 26 12.3870148576 337.0678104718 g Ag (1) + 133 151 12.3870148576 337.0678104718 g B3g (6) + 134 27 12.3870148576 337.0678104718 g Ag (1) + 135 106 13.6559247318 371.5966035596 Hg B1g (4) + 136 172 13.6559247318 371.5966035596 Hg B2g (7) + 137 152 13.6559247318 371.5966035596 Hg B3g (6) + 138 28 13.6559247318 371.5966035596 Hg Ag (1) + 139 29 13.6559247318 371.5966035596 Hg Ag (1) + 140 30 19.1023401456 519.8011015405 Ag Ag (1) + 141 61 21.7805622914 592.6792311776 T1u B2u (2) + 142 133 21.7805622914 592.6792311776 T1u B1u (5) + 143 87 21.7805622914 592.6792311776 T1u B3u (3) + 144 153 22.1009204711 601.3966204325 XXXX XXXX (6) + 145 173 22.1009204711 601.3966204325 XXXX XXXX (7) + 146 174 22.1009204711 601.3966204325 XXXX XXXX (7) + 147 154 22.1009204711 601.3966204325 XXXX XXXX (6) + 148 107 22.1009204711 601.3966204325 XXXX XXXX (4) + 149 108 22.1009204711 601.3966204325 XXXX XXXX (4) + 150 155 22.1009204711 601.3966204325 XXXX XXXX (6) + 151 175 22.1009204711 601.3966204325 XXXX XXXX (7) + 152 31 22.1009204711 601.3966204325 XXXX XXXX (1) + 153 109 22.1009204711 601.3966204325 XXXX XXXX (4) + 154 32 22.1009204711 601.3966204325 XXXX XXXX (1) + 155 33 22.1009204711 601.3966204325 XXXX XXXX (1) + 156 34 22.1009204711 601.3966204325 XXXX XXXX (1) + 157 62 26.1525016171 711.6457483732 B2u (2) + 158 88 26.1525016171 711.6457483732 B3u (3) + 159 134 26.1525016171 711.6457483732 B1u (5) + 160 89 26.1525016171 711.6457483732 B2u (3) + 161 63 26.1525016171 711.6457483732 B3u (2) + 162 135 26.1525016171 711.6457483732 B1u (5) + 163 90 26.1525016171 711.6457483732 B3u (3) + 164 187 26.1525016171 711.6457483732 Au (8) + 165 188 26.1525016171 711.6457483732 Au (8) + 166 64 26.1525016171 711.6457483732 B2u (2) + 167 136 26.1525016171 711.6457483732 B1u (5) + 168 137 27.7925447946 756.2735920662 u B1u (5) + 169 65 27.7925447946 756.2735920662 u B2u (2) + 170 91 27.7925447946 756.2735920662 u B3u (3) + 171 138 27.7925447946 756.2735920662 u B1u (5) + 172 66 27.7925447946 756.2735920662 u B2u (2) + 173 92 27.7925447946 756.2735920662 u B3u (3) + 174 189 27.7925447946 756.2735920662 u Au (8) + 175 176 30.8056462252 838.2642503178 g B2g (7) + 176 156 30.8056462252 838.2642503178 g B3g (6) + 177 35 30.8056462252 838.2642503178 g Ag (1) + 178 177 30.8056462252 838.2642503178 g B2g (7) + 179 36 30.8056462252 838.2642503178 g Ag (1) + 180 110 30.8056462252 838.2642503178 g B1g (4) + 181 111 30.8056462252 838.2642503178 g B1g (4) + 182 157 30.8056462252 838.2642503178 g B3g (6) + 183 37 30.8056462252 838.2642503178 g Ag (1) + 184 38 33.8210278309 920.3169552882 Hg Ag (1) + 185 39 33.8210278309 920.3169552882 Hg Ag (1) + 186 112 33.8210278309 920.3169552882 Hg B1g (4) + 187 178 33.8210278309 920.3169552882 Hg B2g (7) + 188 158 33.8210278309 920.3169552882 Hg B3g (6) + 189 40 98.7387389790 2686.8176827905 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 3.44/ 4.65 seconds. +--executable xvscf finished with status 0 in 4.71 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482321 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366897 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281182 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119775 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122549 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0585097 1 95 1.6654766 4 + 2 -1.3269140 2 96 1.6654766 4 + 3 -1.3269140 3 97 2.0587225 4 + 4 -1.3269140 5 98 4.8974026 4 + 5 -0.1449285 1 99 4.8974026 4 + 6 0.0869518 1 100 5.3937496 4 + 7 0.0869518 1 101 8.8261629 4 + 8 0.2485826 1 102 8.8261629 4 + 9 0.6660345 1 103 8.8261629 4 + 10 0.6660345 1 104 12.3166949 4 + 11 1.5873941 1 105 12.3166949 4 + 12 1.6654766 1 106 13.5227806 4 + 13 1.6654766 1 107 22.0613410 4 + 14 1.6654766 1 108 22.0613410 4 + 15 2.0587225 1 109 22.0613410 4 + 16 2.0587225 1 110 30.7294078 4 + 17 4.8974026 1 111 30.7294078 4 + 18 4.8974026 1 112 33.7367378 4 + 19 4.8974026 1 113 -0.0991681 5 + 20 5.3937496 1 114 0.0877620 5 + 21 5.3937496 1 115 0.5010615 5 + 22 5.6897150 1 116 0.5010615 5 + 23 8.8261629 1 117 0.7156386 5 + 24 8.8261629 1 118 1.8438677 5 + 25 8.8261629 1 119 1.8438677 5 + 26 8.8261629 1 120 2.4776488 5 + 27 12.3166949 1 121 3.9713006 5 + 28 12.3166949 1 122 3.9713006 5 + 29 12.3166949 1 123 3.9713006 5 + 30 13.5227806 1 124 4.8196139 5 + 31 13.5227806 1 125 4.8196139 5 + 32 19.0116178 1 126 7.0280647 5 + 33 22.0613410 1 127 10.2032583 5 + 34 22.0613410 1 128 10.2032583 5 + 35 22.0613410 1 129 10.2032583 5 + 36 22.0613410 1 130 11.5632312 5 + 37 30.7294078 1 131 11.5632312 5 + 38 30.7294078 1 132 21.6889131 5 + 39 30.7294078 1 133 26.0923925 5 + 40 33.7367378 1 134 26.0923925 5 + 41 33.7367378 1 135 26.0923925 5 + 42 98.7072281 1 136 27.7006438 5 + 43 -0.0991681 2 137 27.7006438 5 + 44 0.0877620 2 138 0.0869518 6 + 45 0.5010615 2 139 0.6660345 6 + 46 0.5010615 2 140 1.6654766 6 + 47 0.7156386 2 141 1.6654766 6 + 48 1.8438677 2 142 2.0587225 6 + 49 1.8438677 2 143 4.8974026 6 + 50 2.4776488 2 144 4.8974026 6 + 51 3.9713006 2 145 5.3937496 6 + 52 3.9713006 2 146 8.8261629 6 + 53 3.9713006 2 147 8.8261629 6 + 54 4.8196139 2 148 8.8261629 6 + 55 4.8196139 2 149 12.3166949 6 + 56 7.0280647 2 150 12.3166949 6 + 57 10.2032583 2 151 13.5227806 6 + 58 10.2032583 2 152 22.0613410 6 + 59 10.2032583 2 153 22.0613410 6 + 60 11.5632312 2 154 22.0613410 6 + 61 11.5632312 2 155 30.7294078 6 + 62 21.6889131 2 156 30.7294078 6 + 63 26.0923925 2 157 33.7367378 6 + 64 26.0923925 2 158 0.0869518 7 + 65 26.0923925 2 159 0.6660345 7 + 66 27.7006438 2 160 1.6654766 7 + 67 27.7006438 2 161 1.6654766 7 + 68 -0.0991681 3 162 2.0587225 7 + 69 0.0877620 3 163 4.8974026 7 + 70 0.5010615 3 164 4.8974026 7 + 71 0.5010615 3 165 5.3937496 7 + 72 0.7156386 3 166 8.8261629 7 + 73 1.8438677 3 167 8.8261629 7 + 74 1.8438677 3 168 8.8261629 7 + 75 2.4776488 3 169 12.3166949 7 + 76 3.9713006 3 170 12.3166949 7 + 77 3.9713006 3 171 13.5227806 7 + 78 3.9713006 3 172 22.0613410 7 + 79 4.8196139 3 173 22.0613410 7 + 80 4.8196139 3 174 22.0613410 7 + 81 7.0280647 3 175 30.7294078 7 + 82 10.2032583 3 176 30.7294078 7 + 83 10.2032583 3 177 33.7367378 7 + 84 10.2032583 3 178 0.5010615 8 + 85 11.5632312 3 179 1.8438677 8 + 86 11.5632312 3 180 3.9713006 8 + 87 21.6889131 3 181 3.9713006 8 + 88 26.0923925 3 182 4.8196139 8 + 89 26.0923925 3 183 10.2032583 8 + 90 26.0923925 3 184 10.2032583 8 + 91 27.7006438 3 185 11.5632312 8 + 92 27.7006438 3 186 26.0923925 8 + 93 0.0869518 4 187 26.0923925 8 + 94 0.6660345 4 188 27.7006438 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5425811 1 95 1.6719723 4 + 2 -0.1319917 1 96 2.1941563 4 + 3 0.0954062 1 97 4.9323399 4 + 4 0.0954062 1 98 4.9323399 4 + 5 0.2844199 1 99 5.5539738 4 + 6 0.7258500 1 100 8.8438428 4 + 7 0.7258500 1 101 8.8438428 4 + 8 1.6714241 1 102 8.8438428 4 + 9 1.6719723 1 103 12.3870149 4 + 10 1.6719723 1 104 12.3870149 4 + 11 1.6719723 1 105 13.6559247 4 + 12 2.1941563 1 106 22.1009205 4 + 13 2.1941563 1 107 22.1009205 4 + 14 4.9323399 1 108 22.1009205 4 + 15 4.9323399 1 109 30.8056462 4 + 16 4.9323399 1 110 30.8056462 4 + 17 5.5539738 1 111 33.8210278 4 + 18 5.5539738 1 112 -0.3831734 5 + 19 5.8037922 1 113 -0.0836296 5 + 20 8.8438428 1 114 0.1329762 5 + 21 8.8438428 1 115 0.5044732 5 + 22 8.8438428 1 116 0.5044732 5 + 23 8.8438428 1 117 0.8151120 5 + 24 12.3870149 1 118 1.8736388 5 + 25 12.3870149 1 119 1.8736388 5 + 26 12.3870149 1 120 2.6118208 5 + 27 13.6559247 1 121 3.9820355 5 + 28 13.6559247 1 122 3.9820355 5 + 29 19.1023401 1 123 3.9820355 5 + 30 22.1009205 1 124 4.8980093 5 + 31 22.1009205 1 125 4.8980093 5 + 32 22.1009205 1 126 7.1614601 5 + 33 22.1009205 1 127 10.2392172 5 + 34 30.8056462 1 128 10.2392172 5 + 35 30.8056462 1 129 10.2392172 5 + 36 30.8056462 1 130 11.6683618 5 + 37 33.8210278 1 131 11.6683618 5 + 38 33.8210278 1 132 21.7805623 5 + 39 98.7387390 1 133 26.1525016 5 + 40 -0.3831734 2 134 26.1525016 5 + 41 -0.0836296 2 135 26.1525016 5 + 42 0.1329762 2 136 27.7925448 5 + 43 0.5044732 2 137 27.7925448 5 + 44 0.5044732 2 138 0.0954062 6 + 45 0.8151120 2 139 0.7258500 6 + 46 1.8736388 2 140 1.6719723 6 + 47 1.8736388 2 141 1.6719723 6 + 48 2.6118208 2 142 2.1941563 6 + 49 3.9820355 2 143 4.9323399 6 + 50 3.9820355 2 144 4.9323399 6 + 51 3.9820355 2 145 5.5539738 6 + 52 4.8980093 2 146 8.8438428 6 + 53 4.8980093 2 147 8.8438428 6 + 54 7.1614601 2 148 8.8438428 6 + 55 10.2392172 2 149 12.3870149 6 + 56 10.2392172 2 150 12.3870149 6 + 57 10.2392172 2 151 13.6559247 6 + 58 11.6683618 2 152 22.1009205 6 + 59 11.6683618 2 153 22.1009205 6 + 60 21.7805623 2 154 22.1009205 6 + 61 26.1525016 2 155 30.8056462 6 + 62 26.1525016 2 156 30.8056462 6 + 63 26.1525016 2 157 33.8210278 6 + 64 27.7925448 2 158 0.0954062 7 + 65 27.7925448 2 159 0.7258500 7 + 66 -0.3831734 3 160 1.6719723 7 + 67 -0.0836296 3 161 1.6719723 7 + 68 0.1329762 3 162 2.1941563 7 + 69 0.5044732 3 163 4.9323399 7 + 70 0.5044732 3 164 4.9323399 7 + 71 0.8151120 3 165 5.5539738 7 + 72 1.8736388 3 166 8.8438428 7 + 73 1.8736388 3 167 8.8438428 7 + 74 2.6118208 3 168 8.8438428 7 + 75 3.9820355 3 169 12.3870149 7 + 76 3.9820355 3 170 12.3870149 7 + 77 3.9820355 3 171 13.6559247 7 + 78 4.8980093 3 172 22.1009205 7 + 79 4.8980093 3 173 22.1009205 7 + 80 7.1614601 3 174 22.1009205 7 + 81 10.2392172 3 175 30.8056462 7 + 82 10.2392172 3 176 30.8056462 7 + 83 10.2392172 3 177 33.8210278 7 + 84 11.6683618 3 178 0.5044732 8 + 85 11.6683618 3 179 1.8736388 8 + 86 21.7805623 3 180 3.9820355 8 + 87 26.1525016 3 181 3.9820355 8 + 88 26.1525016 3 182 4.8980093 8 + 89 26.1525016 3 183 10.2392172 8 + 90 27.7925448 3 184 10.2392172 8 + 91 27.7925448 3 185 11.6683618 8 + 92 0.0954062 4 186 26.1525016 8 + 93 0.7258500 4 187 26.1525016 8 + 94 1.6719723 4 188 27.7925448 8 +------------------------------------------------------------------------ + -2.05850967596296 -1.32691398363295 -1.32691398363295 + -1.32691398363294 -0.144928523559792 8.695180615365181E-002 + 8.695180615366264E-002 0.248582619298953 0.666034504260749 + 0.666034504260763 1.58739407199474 1.66547656285275 + 1.66547656285275 1.66547656285276 2.05872246547777 + 2.05872246547786 4.89740259671591 4.89740259671593 + 4.89740259671594 5.39374961746341 5.39374961746346 + 5.68971498339273 8.82616289943067 8.82616289943070 + 8.82616289943071 8.82616289943074 12.3166948786099 + 12.3166948786100 12.3166948786100 13.5227805977693 + 13.5227805977694 19.0116178159612 22.0613409875329 + 22.0613409875330 22.0613409875330 22.0613409875330 + 30.7294077515316 30.7294077515316 30.7294077515317 + 33.7367377586241 33.7367377586241 98.7072280970503 + -9.916805253792954E-002 8.776196412089637E-002 0.501061480616584 + 0.501061480616592 0.715638621467508 1.84386765394591 + 1.84386765394591 2.47764880111986 3.97130062334098 + 3.97130062334099 3.97130062334100 4.81961394492739 + 4.81961394492740 7.02806469794716 10.2032582795739 + 10.2032582795739 10.2032582795740 11.5632312101942 + 11.5632312101943 21.6889131259153 26.0923924892822 + 26.0923924892822 26.0923924892823 27.7006438065267 + 27.7006438065267 -9.916805253791119E-002 8.776196412089701E-002 + 0.501061480616585 0.501061480616586 0.715638621467509 + 1.84386765394592 1.84386765394593 2.47764880111978 + 3.97130062334099 3.97130062334099 3.97130062334100 + 4.81961394492738 4.81961394492740 7.02806469794708 + 10.2032582795739 10.2032582795739 10.2032582795740 + 11.5632312101942 11.5632312101943 21.6889131259165 + 26.0923924892822 26.0923924892823 26.0923924892823 + 27.7006438065266 27.7006438065267 8.695180615365106E-002 + 0.666034504260745 1.66547656285275 1.66547656285276 + 2.05872246547781 4.89740259671592 4.89740259671594 + 5.39374961746340 8.82616289943064 8.82616289943066 + 8.82616289943070 12.3166948786099 12.3166948786100 + 13.5227805977692 22.0613409875328 22.0613409875328 + 22.0613409875329 30.7294077515316 30.7294077515316 + 33.7367377586243 -9.916805253792736E-002 8.776196412089242E-002 + 0.501061480616574 0.501061480616576 0.715638621467455 + 1.84386765394591 1.84386765394593 2.47764880111974 + 3.97130062334098 3.97130062334098 3.97130062334099 + 4.81961394492738 4.81961394492741 7.02806469794710 + 10.2032582795739 10.2032582795739 10.2032582795740 + 11.5632312101943 11.5632312101943 21.6889131259159 + 26.0923924892822 26.0923924892823 26.0923924892823 + 27.7006438065267 27.7006438065267 8.695180615365194E-002 + 0.666034504260709 1.66547656285274 1.66547656285276 + 2.05872246547780 4.89740259671592 4.89740259671596 + 5.39374961746340 8.82616289943066 8.82616289943069 + 8.82616289943072 12.3166948786099 12.3166948786099 + 13.5227805977693 22.0613409875328 22.0613409875328 + 22.0613409875329 30.7294077515316 30.7294077515316 + 33.7367377586244 8.695180615365339E-002 0.666034504260736 + 1.66547656285275 1.66547656285276 2.05872246547780 + 4.89740259671591 4.89740259671595 5.39374961746344 + 8.82616289943066 8.82616289943067 8.82616289943071 + 12.3166948786099 12.3166948786100 13.5227805977694 + 22.0613409875328 22.0613409875328 22.0613409875329 + 30.7294077515316 30.7294077515316 33.7367377586244 + 0.501061480616573 1.84386765394590 3.97130062334097 + 3.97130062334099 4.81961394492738 10.2032582795740 + 10.2032582795740 11.5632312101943 26.0923924892822 + 26.0923924892823 27.7006438065267 + -1.54258113425835 -0.131991731860730 9.540618816037695E-002 + 9.540618816037943E-002 0.284419920501853 0.725849951852290 + 0.725849951852296 1.67142412366120 1.67197233463478 + 1.67197233463478 1.67197233463479 2.19415633180372 + 2.19415633180373 4.93233986912648 4.93233986912648 + 4.93233986912649 5.55397383343603 5.55397383343605 + 5.80379215217355 8.84384278448223 8.84384278448227 + 8.84384278448228 8.84384278448229 12.3870148576060 + 12.3870148576060 12.3870148576060 13.6559247318374 + 13.6559247318374 19.1023401456496 22.1009204711181 + 22.1009204711182 22.1009204711182 22.1009204711182 + 30.8056462251662 30.8056462251663 30.8056462251663 + 33.8210278308822 33.8210278308822 98.7387389790167 + -0.383173372447822 -8.362955721057073E-002 0.132976174948943 + 0.504473208733925 0.504473208733940 0.815111983193617 + 1.87363880571742 1.87363880571743 2.61182076535912 + 3.98203548389683 3.98203548389683 3.98203548389684 + 4.89800926828051 4.89800926828053 7.16146007713493 + 10.2392172277415 10.2392172277415 10.2392172277417 + 11.6683617750210 11.6683617750210 21.7805622913522 + 26.1525016171414 26.1525016171414 26.1525016171415 + 27.7925447945504 27.7925447945505 -0.383173372447824 + -8.362955721055594E-002 0.132976174948928 0.504473208733940 + 0.504473208733941 0.815111983193587 1.87363880571742 + 1.87363880571743 2.61182076535909 3.98203548389682 + 3.98203548389683 3.98203548389683 4.89800926828049 + 4.89800926828051 7.16146007713486 10.2392172277415 + 10.2392172277416 10.2392172277417 11.6683617750210 + 11.6683617750210 21.7805622913543 26.1525016171414 + 26.1525016171414 26.1525016171414 27.7925447945504 + 27.7925447945505 9.540618816038005E-002 0.725849951852295 + 1.67197233463478 1.67197233463479 2.19415633180372 + 4.93233986912650 4.93233986912651 5.55397383343604 + 8.84384278448221 8.84384278448223 8.84384278448226 + 12.3870148576060 12.3870148576060 13.6559247318373 + 22.1009204711180 22.1009204711181 22.1009204711181 + 30.8056462251663 30.8056462251663 33.8210278308823 + -0.383173372447810 -8.362955721055185E-002 0.132976174948937 + 0.504473208733939 0.504473208733940 0.815111983193533 + 1.87363880571742 1.87363880571744 2.61182076535899 + 3.98203548389681 3.98203548389682 3.98203548389682 + 4.89800926828052 4.89800926828054 7.16146007713489 + 10.2392172277415 10.2392172277415 10.2392172277417 + 11.6683617750210 11.6683617750211 21.7805622913537 + 26.1525016171414 26.1525016171414 26.1525016171415 + 27.7925447945504 27.7925447945504 9.540618816038016E-002 + 0.725849951852302 1.67197233463478 1.67197233463479 + 2.19415633180374 4.93233986912651 4.93233986912653 + 5.55397383343604 8.84384278448222 8.84384278448224 + 8.84384278448228 12.3870148576060 12.3870148576060 + 13.6559247318373 22.1009204711180 22.1009204711180 + 22.1009204711181 30.8056462251662 30.8056462251663 + 33.8210278308824 9.540618816036739E-002 0.725849951852274 + 1.67197233463477 1.67197233463479 2.19415633180371 + 4.93233986912649 4.93233986912652 5.55397383343601 + 8.84384278448221 8.84384278448223 8.84384278448227 + 12.3870148576060 12.3870148576060 13.6559247318373 + 22.1009204711180 22.1009204711180 22.1009204711181 + 30.8056462251662 30.8056462251662 33.8210278308824 + 0.504473208733934 1.87363880571742 3.98203548389681 + 3.98203548389681 4.89800926828052 10.2392172277416 + 10.2392172277416 11.6683617750210 26.1525016171414 + 26.1525016171415 27.7925447945505 + @CHECKOUT-I, Total execution time (CPU/WALL): 9.00/ 274.75 seconds. +--executable xvtran finished with status 0 in 274.81 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185494 + PPPH 1579844 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37548124 + PPPH1H 1632086 + PPPH2H 405614 + PPHH 17969 + PHPH1P 2412 + PHPH2P 23070 + PHHH1P 113 + PHHH2P 290 + HHHH 4 + + TOTAL 39629682 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372586003295 a.u. + E2(AA) = -0.032409016581 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.081305431950 a.u. + E2(SINGLE) = -0.002989275633 a.u. + E2(TOT) = -0.113714448531 a.u. + Total MP2 energy = -74.489289727459 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 97 15]-0.01007 [ 4 2 117 47]-0.00976 [ 3 2 72 47]-0.00976 +[ 4 3 117 72]-0.00976 [ 4 2 142 16] 0.00936 [ 3 2 94 9] 0.00861 +[ 3 2 94 15] 0.00832 [ 3 2 97 9]-0.00827 [ 4 3 159 10] 0.00819 +[ 4 3 162 16] 0.00808 [ 4 3 162 10]-0.00787 [ 4 2 139 16]-0.00774 +[ 4 2 120 47]-0.00760 [ 4 3 120 72]-0.00760 [ 3 2 75 47]-0.00760 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0681256996. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 16 112] 0.01998 [ 4 1 10 112]-0.01881 [ 3 1 15 66]-0.01858 +[ 2 1 9 40] 0.01790 [ 3 1 162 112] 0.01744 [ 4 1 162 66] 0.01744 +[ 2 1 97 66] 0.01744 [ 2 1 142 112] 0.01744 [ 3 1 97 40] 0.01744 +[ 4 1 142 40] 0.01744 [ 2 1 139 112]-0.01653 [ 4 1 139 40]-0.01653 +[ 2 1 94 66]-0.01653 [ 3 1 94 40]-0.01653 [ 4 1 159 66]-0.01653 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1173751356. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 13.08/ 48.71 seconds. +--executable xintprc finished with status 0 in 48.80 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.116759581846 a.u. + The total correlation energy is -0.126225873629 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.38208899E-02. + Largest element of DIIS residual : -0.38208899E-02. + The total correlation energy is -0.128241288671 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11817783E-02. + Largest element of DIIS residual : 0.66007020E-03. + The total correlation energy is -0.128872713572 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.30084732E-03. + Largest element of DIIS residual : -0.34043580E-03. + The total correlation energy is -0.128934828814 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.11572171E-03. + Largest element of DIIS residual : -0.60141794E-04. + The total correlation energy is -0.128939764499 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.30541567E-04. + Largest element of DIIS residual : 0.10711748E-04. + The total correlation energy is -0.128939162706 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.58592856E-05. + Largest element of DIIS residual : -0.45897303E-05. + The total correlation energy is -0.128939334469 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.94972784E-06. + Largest element of DIIS residual : -0.29366576E-06. + The total correlation energy is -0.128939367833 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.89179248E-07. + Largest element of DIIS residual : 0.59691910E-07. + The total correlation energy is -0.128939352339 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.30572792E-07. + Largest element of DIIS residual : -0.20249998E-07. + The total correlation energy is -0.128939347130 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.88610302E-08. + Largest element of DIIS residual : -0.88623817E-08. + The total correlation energy is -0.128939346435 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.35245216E-08. + Largest element of DIIS residual : -0.17455579E-08. + The total correlation energy is -0.128939346274 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.82311209E-09. + Largest element of DIIS residual : 0.44388265E-09. + The total correlation energy is -0.128939346267 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.25218549E-09. + Largest element of DIIS residual : 0.16353077E-09. + The total correlation energy is -0.128939346262 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.82441488E-10. + Largest element of DIIS residual : 0.32356900E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.128939346259 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ]-0.01799 [ 1 5 ] 0.01400 [ 1 11 ] 0.01391 +[ 1 22 ]-0.00316 [ 4 120 ] 0.00167 [ 3 75 ] 0.00167 +[ 2 50 ] 0.00167 [ 2 47 ] 0.00092 [ 4 117 ] 0.00092 +[ 3 72 ] 0.00092 [ 4 113 ]-0.00070 [ 2 43 ]-0.00070 +[ 3 68 ]-0.00070 [ 2 56 ] 0.00058 [ 3 81 ] 0.00058 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0271550623. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 117 47]-0.01120 [ 3 2 72 47]-0.01120 [ 4 3 117 72]-0.01120 +[ 3 2 97 15]-0.01030 [ 4 2 142 16] 0.00957 [ 4 3 120 72]-0.00868 +[ 4 2 120 47]-0.00868 [ 3 2 75 47]-0.00868 [ 4 2 117 50]-0.00868 +[ 3 2 72 50]-0.00868 [ 4 3 117 75]-0.00868 [ 3 2 94 9] 0.00858 +[ 3 2 94 15] 0.00846 [ 3 2 97 9]-0.00841 [ 4 3 162 16] 0.00826 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0734700341. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ] 0.02126 [ 1 2 ]-0.01782 [ 1 8 ]-0.01228 +[ 1 19 ] 0.00112 [ 1 29 ] 0.00059 [ 1 39 ]-0.00004 +[ 1 11 ] 0.00000 [ 1 9 ] 0.00000 [ 1 10 ]-0.00000 +[ 1 28 ] 0.00000 [ 1 38 ] 0.00000 [ 1 18 ] 0.00000 +[ 1 37 ] 0.00000 [ 1 26 ]-0.00000 [ 1 17 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0303608678. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 10 112]-0.02445 [ 4 1 16 112] 0.02421 [ 2 1 9 40] 0.02326 +[ 3 1 15 66]-0.02252 [ 2 1 139 112]-0.02148 [ 4 1 139 40]-0.02148 +[ 2 1 94 66]-0.02148 [ 4 1 159 66]-0.02148 [ 3 1 159 112]-0.02148 +[ 3 1 94 40]-0.02148 [ 3 1 162 112] 0.02114 [ 4 1 162 66] 0.02114 +[ 2 1 97 66] 0.02114 [ 2 1 142 112] 0.02114 [ 3 1 97 40] 0.02114 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1417118489. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.116759581846 -74.489345585142 DIIS + 1 -0.126225873629 -74.498811876924 DIIS + 2 -0.128241288671 -74.500827291966 DIIS + 3 -0.128872713572 -74.501458716868 DIIS + 4 -0.128934828814 -74.501520832110 DIIS + 5 -0.128939764499 -74.501525767795 DIIS + 6 -0.128939162706 -74.501525166002 DIIS + 7 -0.128939334469 -74.501525337764 DIIS + 8 -0.128939367833 -74.501525371128 DIIS + 9 -0.128939352339 -74.501525355635 DIIS + 10 -0.128939347130 -74.501525350425 DIIS + 11 -0.128939346435 -74.501525349730 DIIS + 12 -0.128939346274 -74.501525349569 DIIS + 13 -0.128939346267 -74.501525349562 DIIS + 14 -0.128939346259 -74.501525349554 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000017337687974 + @TRPS2-I, E4ST B 0.000007573526695 + E(CCSD) = -74.501525349554 + E(CCSD(T)) = -74.503688612792 + @CHECKOUT-I, Total execution time (CPU/WALL): 8.96/ 9.05 seconds. +--executable xvcc finished with status 0 in 9.12 seconds (walltime). + The final electronic energy is -74.503688612791720 a.u. + This computation required 386.86 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 10:30:04 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt b/O+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt new file mode 100644 index 0000000..93270b9 --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDT.txt @@ -0,0 +1,1644 @@ +Starting run at: Mon Mar 25 10:45:16 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra642 + Mon Mar 25 10:45:17 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-FELLER + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.36/ 2.42 seconds. +--executable xjoda finished with status 0 in 2.53 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.550000000000000E-006 -1.260000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.311000000000000E-005 -9.770000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266700000000000E-004 -5.148000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563700000000000E-004 -2.169600000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916200000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119778000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238766000000000E-002 -7.533130000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285977000000000E-002 -1.978897000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583810000000 -4.606288000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893490000000 -0.137542160000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426110000000 -0.105119480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049107000000000E-002 0.144771430000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680700000000000E-004 0.441463360000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.365800000000000 1.057150000000000E-003 0.444681450000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.157000000000000 -9.721000000000000E-005 0.128242590000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.935000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 525.600000000000 1.666400000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.600000000000 1.433360000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 40.3400000000000 7.547620000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.1800000000000 2.859456000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.24500000000000 8.438858000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.73200000000000 0.187483420000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.22700000000000 0.297905790000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.549200000000000 0.338557550000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260930000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 482406 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119751 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366886 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122387 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091430. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 61.18/ 62.08 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 61.34/ 62.78 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 62.84 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.177609008322975 0.9132481824D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.114736404763704 0.9055030891D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.119460527598690 0.1833334003D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.344040254968746 0.8522170903D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.370525525438822 0.2362552363D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372529595294480 0.4180714751D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372584120952823 0.5255980338D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372585588248512 0.1289510157D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372586022190319 0.4616564784D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372586024021913 0.4979847082D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372586024025594 0.1335453798D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372586024025622 0.1792297375D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372586024025608 0.1084923366D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -74.372586024025566 0.7318428918D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.372586024025381 0.5606515252D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4115055953 -582.6366879257 Ag Ag (1) + 2 2 -2.0585097062 -56.0148968474 Ag Ag (1) + 3 41 -1.3269139749 -36.1071649100 T1u B2u (2) + 4 113 -1.3269139749 -36.1071649100 T1u B1u (5) + 5 67 -1.3269139749 -36.1071649100 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1449285304 -3.9437058050 Ag Ag (1) + 7 68 -0.0991680524 -2.6984998953 T1u B3u (3) + 8 114 -0.0991680524 -2.6984998953 T1u B1u (5) + 9 42 -0.0991680524 -2.6984998953 T1u B2u (2) + 10 4 0.0869518060 2.3660789292 Hg Ag (1) + 11 93 0.0869518060 2.3660789292 Hg B1g (4) + 12 139 0.0869518060 2.3660789292 Hg B3g (6) + 13 5 0.0869518060 2.3660789292 Hg Ag (1) + 14 159 0.0869518060 2.3660789292 Hg B2g (7) + 15 43 0.0877619677 2.3881245524 T1u B2u (2) + 16 69 0.0877619677 2.3881245524 T1u B3u (3) + 17 115 0.0877619677 2.3881245524 T1u B1u (5) + 18 6 0.2485826430 6.7642776049 Ag Ag (1) + 19 44 0.5010614804 13.6345760501 u B2u (2) + 20 70 0.5010614804 13.6345760501 u B3u (3) + 21 179 0.5010614804 13.6345760501 u Au (8) + 22 71 0.5010614804 13.6345760501 u B3u (3) + 23 116 0.5010614804 13.6345760501 u B1u (5) + 24 45 0.5010614804 13.6345760501 u B2u (2) + 25 117 0.5010614804 13.6345760501 u B1u (5) + 26 7 0.6660345064 18.1237203111 Hg Ag (1) + 27 140 0.6660345064 18.1237203111 Hg B3g (6) + 28 94 0.6660345064 18.1237203111 Hg B1g (4) + 29 160 0.6660345064 18.1237203111 Hg B2g (7) + 30 8 0.6660345064 18.1237203111 Hg Ag (1) + 31 118 0.7156386105 19.4735166053 T1u B1u (5) + 32 46 0.7156386105 19.4735166053 T1u B2u (2) + 33 72 0.7156386105 19.4735166053 T1u B3u (3) + 34 9 1.5873932645 43.1951667270 Ag Ag (1) + 35 141 1.6654765631 45.3199213024 g B3g (6) + 36 161 1.6654765631 45.3199213024 g B2g (7) + 37 10 1.6654765631 45.3199213024 g Ag (1) + 38 95 1.6654765631 45.3199213024 g B1g (4) + 39 11 1.6654765631 45.3199213024 g Ag (1) + 40 12 1.6654765631 45.3199213024 g Ag (1) + 41 142 1.6654765631 45.3199213024 g B3g (6) + 42 96 1.6654765631 45.3199213024 g B1g (4) + 43 162 1.6654765631 45.3199213024 g B2g (7) + 44 47 1.8438676561 50.1741897300 u B2u (2) + 45 180 1.8438676561 50.1741897300 u Au (8) + 46 73 1.8438676561 50.1741897300 u B3u (3) + 47 119 1.8438676561 50.1741897300 u B1u (5) + 48 74 1.8438676561 50.1741897300 u B3u (3) + 49 120 1.8438676561 50.1741897300 u B1u (5) + 50 48 1.8438676561 50.1741897300 u B2u (2) + 51 13 2.0587224648 56.0206863039 Hg Ag (1) + 52 143 2.0587224648 56.0206863039 Hg B3g (6) + 53 97 2.0587224648 56.0206863039 Hg B1g (4) + 54 163 2.0587224648 56.0206863039 Hg B2g (7) + 55 14 2.0587224648 56.0206863039 Hg Ag (1) + 56 121 2.4776490023 67.4202569334 T1u B1u (5) + 57 49 2.4776490023 67.4202569334 T1u B2u (2) + 58 75 2.4776490023 67.4202569334 T1u B3u (3) + 59 181 3.9713006252 108.0645839099 Au (8) + 60 50 3.9713006252 108.0645839099 B2u (2) + 61 122 3.9713006252 108.0645839099 B1u (5) + 62 182 3.9713006252 108.0645839099 Au (8) + 63 76 3.9713006252 108.0645839099 B3u (3) + 64 123 3.9713006252 108.0645839099 B1u (5) + 65 124 3.9713006252 108.0645839099 B1u (5) + 66 77 3.9713006252 108.0645839099 B3u (3) + 67 51 3.9713006252 108.0645839099 B2u (2) + 68 52 3.9713006252 108.0645839099 B2u (2) + 69 78 3.9713006252 108.0645839099 B3u (3) + 70 53 4.8196139465 131.1483629379 u B2u (2) + 71 54 4.8196139465 131.1483629379 u B2u (2) + 72 125 4.8196139465 131.1483629379 u B1u (5) + 73 79 4.8196139465 131.1483629379 u B3u (3) + 74 183 4.8196139465 131.1483629379 u Au (8) + 75 126 4.8196139465 131.1483629379 u B1u (5) + 76 80 4.8196139465 131.1483629379 u B3u (3) + 77 15 4.8974026005 133.2650998275 g Ag (1) + 78 164 4.8974026005 133.2650998275 g B2g (7) + 79 16 4.8974026005 133.2650998275 g Ag (1) + 80 98 4.8974026005 133.2650998275 g B1g (4) + 81 144 4.8974026005 133.2650998275 g B3g (6) + 82 17 4.8974026005 133.2650998275 g Ag (1) + 83 145 4.8974026005 133.2650998275 g B3g (6) + 84 99 4.8974026005 133.2650998275 g B1g (4) + 85 165 4.8974026005 133.2650998275 g B2g (7) + 86 146 5.3937496219 146.7713889259 Hg B3g (6) + 87 100 5.3937496219 146.7713889259 Hg B1g (4) + 88 18 5.3937496219 146.7713889259 Hg Ag (1) + 89 166 5.3937496219 146.7713889259 Hg B2g (7) + 90 19 5.3937496219 146.7713889259 Hg Ag (1) + 91 20 5.6897138371 154.8249846584 Ag Ag (1) + 92 127 7.0280644048 191.2433550793 T1u B1u (5) + 93 55 7.0280644048 191.2433550793 T1u B2u (2) + 94 81 7.0280644048 191.2433550793 T1u B3u (3) + 95 101 8.8261629051 240.1721027623 XXXX XXXX (4) + 96 167 8.8261629051 240.1721027623 XXXX XXXX (7) + 97 147 8.8261629051 240.1721027623 XXXX XXXX (6) + 98 168 8.8261629051 240.1721027623 XXXX XXXX (7) + 99 102 8.8261629051 240.1721027623 XXXX XXXX (4) + 100 21 8.8261629051 240.1721027623 XXXX XXXX (1) + 101 148 8.8261629051 240.1721027623 XXXX XXXX (6) + 102 103 8.8261629051 240.1721027623 XXXX XXXX (4) + 103 169 8.8261629051 240.1721027623 XXXX XXXX (7) + 104 149 8.8261629051 240.1721027623 XXXX XXXX (6) + 105 22 8.8261629051 240.1721027623 XXXX XXXX (1) + 106 23 8.8261629051 240.1721027623 XXXX XXXX (1) + 107 24 8.8261629051 240.1721027623 XXXX XXXX (1) + 108 56 10.2032582834 277.6447730800 B2u (2) + 109 82 10.2032582834 277.6447730800 B3u (3) + 110 57 10.2032582834 277.6447730800 B2u (2) + 111 128 10.2032582834 277.6447730800 B1u (5) + 112 129 10.2032582834 277.6447730800 B1u (5) + 113 83 10.2032582834 277.6447730800 B3u (3) + 114 184 10.2032582834 277.6447730800 Au (8) + 115 185 10.2032582834 277.6447730800 Au (8) + 116 58 10.2032582834 277.6447730800 B2u (2) + 117 84 10.2032582834 277.6447730800 B3u (3) + 118 130 10.2032582834 277.6447730800 B1u (5) + 119 131 11.5632312094 314.6515177810 u B1u (5) + 120 85 11.5632312094 314.6515177810 u B3u (3) + 121 59 11.5632312094 314.6515177810 u B2u (2) + 122 186 11.5632312094 314.6515177810 u Au (8) + 123 60 11.5632312094 314.6515177810 u B2u (2) + 124 132 11.5632312094 314.6515177810 u B1u (5) + 125 86 11.5632312094 314.6515177810 u B3u (3) + 126 104 12.3166948769 335.1543065162 g B1g (4) + 127 25 12.3166948769 335.1543065162 g Ag (1) + 128 170 12.3166948769 335.1543065162 g B2g (7) + 129 150 12.3166948769 335.1543065162 g B3g (6) + 130 105 12.3166948769 335.1543065162 g B1g (4) + 131 26 12.3166948769 335.1543065162 g Ag (1) + 132 171 12.3166948769 335.1543065162 g B2g (7) + 133 151 12.3166948769 335.1543065162 g B3g (6) + 134 27 12.3166948769 335.1543065162 g Ag (1) + 135 152 13.5227806144 367.9735679312 Hg B3g (6) + 136 106 13.5227806144 367.9735679312 Hg B1g (4) + 137 172 13.5227806144 367.9735679312 Hg B2g (7) + 138 28 13.5227806144 367.9735679312 Hg Ag (1) + 139 29 13.5227806144 367.9735679312 Hg Ag (1) + 140 30 19.0114983758 517.3291713119 Ag Ag (1) + 141 61 21.6889413072 590.1860974511 T1u B2u (2) + 142 87 21.6889413072 590.1860974511 T1u B3u (3) + 143 133 21.6889413072 590.1860974511 T1u B1u (5) + 144 173 22.0613409842 600.3196078381 XXXX XXXX (7) + 145 153 22.0613409842 600.3196078381 XXXX XXXX (6) + 146 174 22.0613409842 600.3196078381 XXXX XXXX (7) + 147 154 22.0613409842 600.3196078381 XXXX XXXX (6) + 148 107 22.0613409842 600.3196078381 XXXX XXXX (4) + 149 108 22.0613409842 600.3196078381 XXXX XXXX (4) + 150 155 22.0613409842 600.3196078381 XXXX XXXX (6) + 151 175 22.0613409842 600.3196078381 XXXX XXXX (7) + 152 31 22.0613409842 600.3196078381 XXXX XXXX (1) + 153 109 22.0613409842 600.3196078381 XXXX XXXX (4) + 154 32 22.0613409842 600.3196078381 XXXX XXXX (1) + 155 33 22.0613409842 600.3196078381 XXXX XXXX (1) + 156 34 22.0613409842 600.3196078381 XXXX XXXX (1) + 157 88 26.0923924856 710.0100957491 B2u (3) + 158 62 26.0923924856 710.0100957491 B3u (2) + 159 134 26.0923924856 710.0100957491 B1u (5) + 160 89 26.0923924856 710.0100957491 B3u (3) + 161 135 26.0923924856 710.0100957491 B1u (5) + 162 63 26.0923924856 710.0100957491 B2u (2) + 163 187 26.0923924856 710.0100957491 Au (8) + 164 90 26.0923924856 710.0100957491 B3u (3) + 165 64 26.0923924856 710.0100957491 B2u (2) + 166 136 26.0923924856 710.0100957491 B1u (5) + 167 188 26.0923924856 710.0100957491 Au (8) + 168 137 27.7006438369 753.7728398731 u B1u (5) + 169 138 27.7006438369 753.7728398731 u B1u (5) + 170 65 27.7006438369 753.7728398731 u B2u (2) + 171 91 27.7006438369 753.7728398731 u B3u (3) + 172 189 27.7006438369 753.7728398731 u Au (8) + 173 92 27.7006438369 753.7728398731 u B3u (3) + 174 66 27.7006438369 753.7728398731 u B2u (2) + 175 176 30.7294077644 836.1896963315 g B2g (7) + 176 156 30.7294077644 836.1896963315 g B3g (6) + 177 110 30.7294077644 836.1896963315 g B1g (4) + 178 35 30.7294077644 836.1896963315 g Ag (1) + 179 111 30.7294077644 836.1896963315 g B1g (4) + 180 157 30.7294077644 836.1896963315 g B3g (6) + 181 177 30.7294077644 836.1896963315 g B2g (7) + 182 36 30.7294077644 836.1896963315 g Ag (1) + 183 37 30.7294077644 836.1896963315 g Ag (1) + 184 38 33.7367378029 918.0233070190 Hg Ag (1) + 185 112 33.7367378029 918.0233070190 Hg B1g (4) + 186 39 33.7367378029 918.0233070190 Hg Ag (1) + 187 158 33.7367378029 918.0233070190 Hg B3g (6) + 188 178 33.7367378029 918.0233070190 Hg B2g (7) + 189 40 98.7035239862 2685.8594341197 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815205441 -579.0996148595 Ag Ag (1) + 2 2 -1.5425811521 -41.9757671545 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 67 -0.3831733684 -10.4266774360 T1u B3u (3) + 4 113 -0.3831733684 -10.4266774360 T1u B1u (5) + 5 41 -0.3831733684 -10.4266774360 T1u B2u (2) + 6 3 -0.1319917388 -3.5916778102 Ag Ag (1) + 7 68 -0.0836295573 -2.2756759477 T1u B3u (3) + 8 114 -0.0836295573 -2.2756759477 T1u B1u (5) + 9 42 -0.0836295573 -2.2756759477 T1u B2u (2) + 10 139 0.0954061880 2.5961343598 Hg B3g (6) + 11 4 0.0954061880 2.5961343598 Hg Ag (1) + 12 159 0.0954061880 2.5961343598 Hg B2g (7) + 13 5 0.0954061880 2.5961343598 Hg Ag (1) + 14 93 0.0954061880 2.5961343598 Hg B1g (4) + 15 115 0.1329761807 3.6184658369 T1u B1u (5) + 16 69 0.1329761807 3.6184658369 T1u B3u (3) + 17 43 0.1329761807 3.6184658369 T1u B2u (2) + 18 6 0.2844199451 7.7394601725 Ag Ag (1) + 19 116 0.5044732083 13.7274138870 u B1u (5) + 20 117 0.5044732083 13.7274138870 u B1u (5) + 21 44 0.5044732083 13.7274138870 u B2u (2) + 22 179 0.5044732083 13.7274138870 u Au (8) + 23 70 0.5044732083 13.7274138870 u B3u (3) + 24 45 0.5044732083 13.7274138870 u B2u (2) + 25 71 0.5044732083 13.7274138870 u B3u (3) + 26 140 0.7258499549 19.7513814139 Hg B3g (6) + 27 160 0.7258499549 19.7513814139 Hg B2g (7) + 28 7 0.7258499549 19.7513814139 Hg Ag (1) + 29 94 0.7258499549 19.7513814139 Hg B1g (4) + 30 8 0.7258499549 19.7513814139 Hg Ag (1) + 31 118 0.8151119657 22.1803242117 T1u B1u (5) + 32 72 0.8151119657 22.1803242117 T1u B3u (3) + 33 46 0.8151119657 22.1803242117 T1u B2u (2) + 34 9 1.6714232735 45.4817395177 Ag Ag (1) + 35 95 1.6719723349 45.4966802386 g B1g (4) + 36 141 1.6719723349 45.4966802386 g B3g (6) + 37 96 1.6719723349 45.4966802386 g B1g (4) + 38 10 1.6719723349 45.4966802386 g Ag (1) + 39 11 1.6719723349 45.4966802386 g Ag (1) + 40 161 1.6719723349 45.4966802386 g B2g (7) + 41 142 1.6719723349 45.4966802386 g B3g (6) + 42 12 1.6719723349 45.4966802386 g Ag (1) + 43 162 1.6719723349 45.4966802386 g B2g (7) + 44 47 1.8736388095 50.9843039991 u B2u (2) + 45 119 1.8736388095 50.9843039991 u B1u (5) + 46 48 1.8736388095 50.9843039991 u B2u (2) + 47 180 1.8736388095 50.9843039991 u Au (8) + 48 120 1.8736388095 50.9843039991 u B1u (5) + 49 73 1.8736388095 50.9843039991 u B3u (3) + 50 74 1.8736388095 50.9843039991 u B3u (3) + 51 143 2.1941563308 59.7060291572 Hg B3g (6) + 52 97 2.1941563308 59.7060291572 Hg B1g (4) + 53 13 2.1941563308 59.7060291572 Hg Ag (1) + 54 163 2.1941563308 59.7060291572 Hg B2g (7) + 55 14 2.1941563308 59.7060291572 Hg Ag (1) + 56 121 2.6118209784 71.0712620165 T1u B1u (5) + 57 49 2.6118209784 71.0712620165 T1u B2u (2) + 58 75 2.6118209784 71.0712620165 T1u B3u (3) + 59 181 3.9820354867 108.3566943415 Au (8) + 60 122 3.9820354867 108.3566943415 B1u (5) + 61 182 3.9820354867 108.3566943415 Au (8) + 62 50 3.9820354867 108.3566943415 B2u (2) + 63 123 3.9820354867 108.3566943415 B1u (5) + 64 76 3.9820354867 108.3566943415 B3u (3) + 65 77 3.9820354867 108.3566943415 B3u (3) + 66 124 3.9820354867 108.3566943415 B2u (5) + 67 51 3.9820354867 108.3566943415 B1u (2) + 68 52 3.9820354867 108.3566943415 B2u (2) + 69 78 3.9820354867 108.3566943415 B3u (3) + 70 53 4.8980092671 133.2816080626 u B2u (2) + 71 79 4.8980092671 133.2816080626 u B3u (3) + 72 125 4.8980092671 133.2816080626 u B1u (5) + 73 126 4.8980092671 133.2816080626 u B1u (5) + 74 54 4.8980092671 133.2816080626 u B2u (2) + 75 80 4.8980092671 133.2816080626 u B3u (3) + 76 183 4.8980092671 133.2816080626 u Au (8) + 77 98 4.9323398736 134.2157913602 g B1g (4) + 78 164 4.9323398736 134.2157913602 g B2g (7) + 79 15 4.9323398736 134.2157913602 g Ag (1) + 80 144 4.9323398736 134.2157913602 g B3g (6) + 81 145 4.9323398736 134.2157913602 g Ag (6) + 82 16 4.9323398736 134.2157913602 g B3g (1) + 83 99 4.9323398736 134.2157913602 g B1g (4) + 84 17 4.9323398736 134.2157913602 g Ag (1) + 85 165 4.9323398736 134.2157913602 g B2g (7) + 86 100 5.5539738417 151.1313115996 Hg B1g (4) + 87 146 5.5539738417 151.1313115996 Hg B3g (6) + 88 18 5.5539738417 151.1313115996 Hg Ag (1) + 89 166 5.5539738417 151.1313115996 Hg B2g (7) + 90 19 5.5539738417 151.1313115996 Hg Ag (1) + 91 20 5.8037909363 157.9291803415 Ag Ag (1) + 92 127 7.1614597612 194.8732272664 T1u B1u (5) + 93 55 7.1614597612 194.8732272664 T1u B2u (2) + 94 81 7.1614597612 194.8732272664 T1u B3u (3) + 95 101 8.8438427909 240.6531969125 XXXX XXXX (4) + 96 167 8.8438427909 240.6531969125 XXXX XXXX (7) + 97 147 8.8438427909 240.6531969125 XXXX XXXX (6) + 98 168 8.8438427909 240.6531969125 XXXX XXXX (7) + 99 102 8.8438427909 240.6531969125 XXXX XXXX (4) + 100 21 8.8438427909 240.6531969125 XXXX XXXX (1) + 101 148 8.8438427909 240.6531969125 XXXX XXXX (6) + 102 103 8.8438427909 240.6531969125 XXXX XXXX (4) + 103 149 8.8438427909 240.6531969125 XXXX XXXX (6) + 104 169 8.8438427909 240.6531969125 XXXX XXXX (7) + 105 22 8.8438427909 240.6531969125 XXXX XXXX (1) + 106 23 8.8438427909 240.6531969125 XXXX XXXX (1) + 107 24 8.8438427909 240.6531969125 XXXX XXXX (1) + 108 56 10.2392172298 278.6232657560 B2u (2) + 109 82 10.2392172298 278.6232657560 B3u (3) + 110 128 10.2392172298 278.6232657560 B1u (5) + 111 129 10.2392172298 278.6232657560 B1u (5) + 112 57 10.2392172298 278.6232657560 B2u (2) + 113 83 10.2392172298 278.6232657560 B3u (3) + 114 184 10.2392172298 278.6232657560 Au (8) + 115 185 10.2392172298 278.6232657560 Au (8) + 116 58 10.2392172298 278.6232657560 B2u (2) + 117 84 10.2392172298 278.6232657560 B3u (3) + 118 130 10.2392172298 278.6232657560 B1u (5) + 119 131 11.6683617801 317.5122660487 u B1u (5) + 120 59 11.6683617801 317.5122660487 u B2u (2) + 121 85 11.6683617801 317.5122660487 u B3u (3) + 122 186 11.6683617801 317.5122660487 u Au (8) + 123 132 11.6683617801 317.5122660487 u B1u (5) + 124 60 11.6683617801 317.5122660487 u B2u (2) + 125 86 11.6683617801 317.5122660487 u B3u (3) + 126 25 12.3870148549 337.0678103981 g Ag (1) + 127 150 12.3870148549 337.0678103981 g B3g (6) + 128 170 12.3870148549 337.0678103981 g B2g (7) + 129 104 12.3870148549 337.0678103981 g B1g (4) + 130 105 12.3870148549 337.0678103981 g B1g (4) + 131 171 12.3870148549 337.0678103981 g B2g (7) + 132 26 12.3870148549 337.0678103981 g Ag (1) + 133 27 12.3870148549 337.0678103981 g Ag (1) + 134 151 12.3870148549 337.0678103981 g B3g (6) + 135 152 13.6559247492 371.5966040322 Hg B3g (6) + 136 106 13.6559247492 371.5966040322 Hg B1g (4) + 137 172 13.6559247492 371.5966040322 Hg B2g (7) + 138 28 13.6559247492 371.5966040322 Hg Ag (1) + 139 29 13.6559247492 371.5966040322 Hg Ag (1) + 140 30 19.1022208698 519.7978558793 Ag Ag (1) + 141 61 21.7805904380 592.6799970864 T1u B2u (2) + 142 133 21.7805904380 592.6799970865 T1u B1u (5) + 143 87 21.7805904380 592.6799970865 T1u B3u (3) + 144 173 22.1009204667 601.3966203127 XXXX XXXX (7) + 145 153 22.1009204667 601.3966203127 XXXX XXXX (6) + 146 174 22.1009204667 601.3966203127 XXXX XXXX (7) + 147 154 22.1009204667 601.3966203127 XXXX XXXX (6) + 148 107 22.1009204667 601.3966203127 XXXX XXXX (4) + 149 108 22.1009204667 601.3966203127 XXXX XXXX (4) + 150 155 22.1009204667 601.3966203127 XXXX XXXX (6) + 151 175 22.1009204667 601.3966203127 XXXX XXXX (7) + 152 109 22.1009204667 601.3966203127 XXXX XXXX (4) + 153 31 22.1009204667 601.3966203128 XXXX XXXX (1) + 154 32 22.1009204667 601.3966203128 XXXX XXXX (1) + 155 33 22.1009204667 601.3966203128 XXXX XXXX (1) + 156 34 22.1009204667 601.3966203128 XXXX XXXX (1) + 157 62 26.1525016172 711.6457483755 B2u (2) + 158 134 26.1525016172 711.6457483755 B1u (5) + 159 135 26.1525016172 711.6457483755 B1u (5) + 160 88 26.1525016172 711.6457483755 B3u (3) + 161 63 26.1525016172 711.6457483755 B2u (2) + 162 89 26.1525016172 711.6457483755 B3u (3) + 163 187 26.1525016172 711.6457483755 Au (8) + 164 90 26.1525016172 711.6457483755 B3u (3) + 165 136 26.1525016172 711.6457483755 B1u (5) + 166 64 26.1525016172 711.6457483755 B2u (2) + 167 188 26.1525016172 711.6457483755 Au (8) + 168 137 27.7925448235 756.2735928533 u B1u (5) + 169 65 27.7925448235 756.2735928533 u B2u (2) + 170 91 27.7925448235 756.2735928533 u B3u (3) + 171 138 27.7925448235 756.2735928533 u B1u (5) + 172 189 27.7925448235 756.2735928533 u Au (8) + 173 92 27.7925448235 756.2735928533 u B3u (3) + 174 66 27.7925448235 756.2735928533 u B2u (2) + 175 176 30.8056462430 838.2642508024 g B2g (7) + 176 156 30.8056462430 838.2642508024 g B3g (6) + 177 110 30.8056462430 838.2642508024 g B1g (4) + 178 177 30.8056462430 838.2642508024 g B2g (7) + 179 35 30.8056462430 838.2642508024 g Ag (1) + 180 111 30.8056462430 838.2642508024 g B1g (4) + 181 157 30.8056462430 838.2642508024 g B3g (6) + 182 36 30.8056462430 838.2642508024 g Ag (1) + 183 37 30.8056462430 838.2642508024 g Ag (1) + 184 38 33.8210278584 920.3169560362 Hg Ag (1) + 185 112 33.8210278584 920.3169560362 Hg Ag (4) + 186 39 33.8210278584 920.3169560362 Hg B1g (1) + 187 178 33.8210278584 920.3169560362 Hg B2g (7) + 188 158 33.8210278584 920.3169560362 Hg B3g (6) + 189 40 98.7350348566 2686.7168884953 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 3.56/ 4.13 seconds. +--executable xvscf finished with status 0 in 4.18 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482406 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366886 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281181 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119751 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122387 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0585097 1 95 1.6654766 4 + 2 -1.3269140 2 96 1.6654766 4 + 3 -1.3269140 3 97 2.0587225 4 + 4 -1.3269140 5 98 4.8974026 4 + 5 -0.1449285 1 99 4.8974026 4 + 6 0.0869518 1 100 5.3937496 4 + 7 0.0869518 1 101 8.8261629 4 + 8 0.2485826 1 102 8.8261629 4 + 9 0.6660345 1 103 8.8261629 4 + 10 0.6660345 1 104 12.3166949 4 + 11 1.5873933 1 105 12.3166949 4 + 12 1.6654766 1 106 13.5227806 4 + 13 1.6654766 1 107 22.0613410 4 + 14 1.6654766 1 108 22.0613410 4 + 15 2.0587225 1 109 22.0613410 4 + 16 2.0587225 1 110 30.7294078 4 + 17 4.8974026 1 111 30.7294078 4 + 18 4.8974026 1 112 33.7367378 4 + 19 4.8974026 1 113 -0.0991681 5 + 20 5.3937496 1 114 0.0877620 5 + 21 5.3937496 1 115 0.5010615 5 + 22 5.6897138 1 116 0.5010615 5 + 23 8.8261629 1 117 0.7156386 5 + 24 8.8261629 1 118 1.8438677 5 + 25 8.8261629 1 119 1.8438677 5 + 26 8.8261629 1 120 2.4776490 5 + 27 12.3166949 1 121 3.9713006 5 + 28 12.3166949 1 122 3.9713006 5 + 29 12.3166949 1 123 3.9713006 5 + 30 13.5227806 1 124 4.8196139 5 + 31 13.5227806 1 125 4.8196139 5 + 32 19.0114984 1 126 7.0280644 5 + 33 22.0613410 1 127 10.2032583 5 + 34 22.0613410 1 128 10.2032583 5 + 35 22.0613410 1 129 10.2032583 5 + 36 22.0613410 1 130 11.5632312 5 + 37 30.7294078 1 131 11.5632312 5 + 38 30.7294078 1 132 21.6889413 5 + 39 30.7294078 1 133 26.0923925 5 + 40 33.7367378 1 134 26.0923925 5 + 41 33.7367378 1 135 26.0923925 5 + 42 98.7035240 1 136 27.7006438 5 + 43 -0.0991681 2 137 27.7006438 5 + 44 0.0877620 2 138 0.0869518 6 + 45 0.5010615 2 139 0.6660345 6 + 46 0.5010615 2 140 1.6654766 6 + 47 0.7156386 2 141 1.6654766 6 + 48 1.8438677 2 142 2.0587225 6 + 49 1.8438677 2 143 4.8974026 6 + 50 2.4776490 2 144 4.8974026 6 + 51 3.9713006 2 145 5.3937496 6 + 52 3.9713006 2 146 8.8261629 6 + 53 3.9713006 2 147 8.8261629 6 + 54 4.8196139 2 148 8.8261629 6 + 55 4.8196139 2 149 12.3166949 6 + 56 7.0280644 2 150 12.3166949 6 + 57 10.2032583 2 151 13.5227806 6 + 58 10.2032583 2 152 22.0613410 6 + 59 10.2032583 2 153 22.0613410 6 + 60 11.5632312 2 154 22.0613410 6 + 61 11.5632312 2 155 30.7294078 6 + 62 21.6889413 2 156 30.7294078 6 + 63 26.0923925 2 157 33.7367378 6 + 64 26.0923925 2 158 0.0869518 7 + 65 26.0923925 2 159 0.6660345 7 + 66 27.7006438 2 160 1.6654766 7 + 67 27.7006438 2 161 1.6654766 7 + 68 -0.0991681 3 162 2.0587225 7 + 69 0.0877620 3 163 4.8974026 7 + 70 0.5010615 3 164 4.8974026 7 + 71 0.5010615 3 165 5.3937496 7 + 72 0.7156386 3 166 8.8261629 7 + 73 1.8438677 3 167 8.8261629 7 + 74 1.8438677 3 168 8.8261629 7 + 75 2.4776490 3 169 12.3166949 7 + 76 3.9713006 3 170 12.3166949 7 + 77 3.9713006 3 171 13.5227806 7 + 78 3.9713006 3 172 22.0613410 7 + 79 4.8196139 3 173 22.0613410 7 + 80 4.8196139 3 174 22.0613410 7 + 81 7.0280644 3 175 30.7294078 7 + 82 10.2032583 3 176 30.7294078 7 + 83 10.2032583 3 177 33.7367378 7 + 84 10.2032583 3 178 0.5010615 8 + 85 11.5632312 3 179 1.8438677 8 + 86 11.5632312 3 180 3.9713006 8 + 87 21.6889413 3 181 3.9713006 8 + 88 26.0923925 3 182 4.8196139 8 + 89 26.0923925 3 183 10.2032583 8 + 90 26.0923925 3 184 10.2032583 8 + 91 27.7006438 3 185 11.5632312 8 + 92 27.7006438 3 186 26.0923925 8 + 93 0.0869518 4 187 26.0923925 8 + 94 0.6660345 4 188 27.7006438 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5425812 1 95 1.6719723 4 + 2 -0.1319917 1 96 2.1941563 4 + 3 0.0954062 1 97 4.9323399 4 + 4 0.0954062 1 98 4.9323399 4 + 5 0.2844199 1 99 5.5539738 4 + 6 0.7258500 1 100 8.8438428 4 + 7 0.7258500 1 101 8.8438428 4 + 8 1.6714233 1 102 8.8438428 4 + 9 1.6719723 1 103 12.3870149 4 + 10 1.6719723 1 104 12.3870149 4 + 11 1.6719723 1 105 13.6559247 4 + 12 2.1941563 1 106 22.1009205 4 + 13 2.1941563 1 107 22.1009205 4 + 14 4.9323399 1 108 22.1009205 4 + 15 4.9323399 1 109 30.8056462 4 + 16 4.9323399 1 110 30.8056462 4 + 17 5.5539738 1 111 33.8210279 4 + 18 5.5539738 1 112 -0.3831734 5 + 19 5.8037909 1 113 -0.0836296 5 + 20 8.8438428 1 114 0.1329762 5 + 21 8.8438428 1 115 0.5044732 5 + 22 8.8438428 1 116 0.5044732 5 + 23 8.8438428 1 117 0.8151120 5 + 24 12.3870149 1 118 1.8736388 5 + 25 12.3870149 1 119 1.8736388 5 + 26 12.3870149 1 120 2.6118210 5 + 27 13.6559247 1 121 3.9820355 5 + 28 13.6559247 1 122 3.9820355 5 + 29 19.1022209 1 123 3.9820355 5 + 30 22.1009205 1 124 4.8980093 5 + 31 22.1009205 1 125 4.8980093 5 + 32 22.1009205 1 126 7.1614598 5 + 33 22.1009205 1 127 10.2392172 5 + 34 30.8056462 1 128 10.2392172 5 + 35 30.8056462 1 129 10.2392172 5 + 36 30.8056462 1 130 11.6683618 5 + 37 33.8210279 1 131 11.6683618 5 + 38 33.8210279 1 132 21.7805904 5 + 39 98.7350349 1 133 26.1525016 5 + 40 -0.3831734 2 134 26.1525016 5 + 41 -0.0836296 2 135 26.1525016 5 + 42 0.1329762 2 136 27.7925448 5 + 43 0.5044732 2 137 27.7925448 5 + 44 0.5044732 2 138 0.0954062 6 + 45 0.8151120 2 139 0.7258500 6 + 46 1.8736388 2 140 1.6719723 6 + 47 1.8736388 2 141 1.6719723 6 + 48 2.6118210 2 142 2.1941563 6 + 49 3.9820355 2 143 4.9323399 6 + 50 3.9820355 2 144 4.9323399 6 + 51 3.9820355 2 145 5.5539738 6 + 52 4.8980093 2 146 8.8438428 6 + 53 4.8980093 2 147 8.8438428 6 + 54 7.1614598 2 148 8.8438428 6 + 55 10.2392172 2 149 12.3870149 6 + 56 10.2392172 2 150 12.3870149 6 + 57 10.2392172 2 151 13.6559247 6 + 58 11.6683618 2 152 22.1009205 6 + 59 11.6683618 2 153 22.1009205 6 + 60 21.7805904 2 154 22.1009205 6 + 61 26.1525016 2 155 30.8056462 6 + 62 26.1525016 2 156 30.8056462 6 + 63 26.1525016 2 157 33.8210279 6 + 64 27.7925448 2 158 0.0954062 7 + 65 27.7925448 2 159 0.7258500 7 + 66 -0.3831734 3 160 1.6719723 7 + 67 -0.0836296 3 161 1.6719723 7 + 68 0.1329762 3 162 2.1941563 7 + 69 0.5044732 3 163 4.9323399 7 + 70 0.5044732 3 164 4.9323399 7 + 71 0.8151120 3 165 5.5539738 7 + 72 1.8736388 3 166 8.8438428 7 + 73 1.8736388 3 167 8.8438428 7 + 74 2.6118210 3 168 8.8438428 7 + 75 3.9820355 3 169 12.3870149 7 + 76 3.9820355 3 170 12.3870149 7 + 77 3.9820355 3 171 13.6559247 7 + 78 4.8980093 3 172 22.1009205 7 + 79 4.8980093 3 173 22.1009205 7 + 80 7.1614598 3 174 22.1009205 7 + 81 10.2392172 3 175 30.8056462 7 + 82 10.2392172 3 176 30.8056462 7 + 83 10.2392172 3 177 33.8210279 7 + 84 11.6683618 3 178 0.5044732 8 + 85 11.6683618 3 179 1.8736388 8 + 86 21.7805904 3 180 3.9820355 8 + 87 26.1525016 3 181 3.9820355 8 + 88 26.1525016 3 182 4.8980093 8 + 89 26.1525016 3 183 10.2392172 8 + 90 27.7925448 3 184 10.2392172 8 + 91 27.7925448 3 185 11.6683618 8 + 92 0.0954062 4 186 26.1525016 8 + 93 0.7258500 4 187 26.1525016 8 + 94 1.6719723 4 188 27.7925448 8 +------------------------------------------------------------------------ + -2.05850970617665 -1.32691397490812 -1.32691397490812 + -1.32691397490812 -0.144928530350054 8.695180595554339E-002 + 8.695180595555253E-002 0.248582642985354 0.666034506393107 + 0.666034506393132 1.58739326450473 1.66547656310699 + 1.66547656310700 1.66547656310700 2.05872246480138 + 2.05872246480145 4.89740260054342 4.89740260054343 + 4.89740260054344 5.39374962192727 5.39374962192733 + 5.68971383713070 8.82616290512725 8.82616290512729 + 8.82616290512729 8.82616290512730 12.3166948769039 + 12.3166948769039 12.3166948769039 13.5227806143519 + 13.5227806143520 19.0114983757822 22.0613409841590 + 22.0613409841590 22.0613409841591 22.0613409841591 + 30.7294077643791 30.7294077643792 30.7294077643792 + 33.7367378028637 33.7367378028637 98.7035239862052 + -9.916805241411066E-002 8.776196774973932E-002 0.501061480399945 + 0.501061480399967 0.715638610469695 1.84386765613723 + 1.84386765613728 2.47764900234194 3.97130062523483 + 3.97130062523485 3.97130062523486 4.81961394648890 + 4.81961394648891 7.02806440481368 10.2032582834428 + 10.2032582834428 10.2032582834429 11.5632312093711 + 11.5632312093711 21.6889413072277 26.0923924856053 + 26.0923924856053 26.0923924856054 27.7006438369148 + 27.7006438369150 -9.916805241411772E-002 8.776196774974063E-002 + 0.501061480399947 0.501061480399963 0.715638610469712 + 1.84386765613726 1.84386765613727 2.47764900234202 + 3.97130062523483 3.97130062523484 3.97130062523486 + 4.81961394648892 4.81961394648896 7.02806440481376 + 10.2032582834428 10.2032582834428 10.2032582834429 + 11.5632312093711 11.5632312093712 21.6889413072289 + 26.0923924856053 26.0923924856053 26.0923924856054 + 27.7006438369148 27.7006438369149 8.695180595554408E-002 + 0.666034506393114 1.66547656310699 1.66547656310700 + 2.05872246480140 4.89740260054343 4.89740260054345 + 5.39374962192723 8.82616290512722 8.82616290512725 + 8.82616290512727 12.3166948769039 12.3166948769039 + 13.5227806143518 22.0613409841589 22.0613409841589 + 22.0613409841590 30.7294077643791 30.7294077643791 + 33.7367378028637 -9.916805241411472E-002 8.776196774974809E-002 + 0.501061480399964 0.501061480399978 0.715638610469655 + 1.84386765613726 1.84386765613727 2.47764900234188 + 3.97130062523483 3.97130062523484 3.97130062523484 + 4.81961394648892 4.81961394648893 7.02806440481351 + 10.2032582834428 10.2032582834428 10.2032582834429 + 11.5632312093711 11.5632312093711 21.6889413072290 + 26.0923924856053 26.0923924856053 26.0923924856054 + 27.7006438369148 27.7006438369148 8.695180595554464E-002 + 0.666034506393114 1.66547656310699 1.66547656310700 + 2.05872246480140 4.89740260054343 4.89740260054344 + 5.39374962192721 8.82616290512723 8.82616290512725 + 8.82616290512728 12.3166948769039 12.3166948769039 + 13.5227806143518 22.0613409841588 22.0613409841589 + 22.0613409841589 30.7294077643791 30.7294077643791 + 33.7367378028638 8.695180595556384E-002 0.666034506393121 + 1.66547656310699 1.66547656310701 2.05872246480141 + 4.89740260054342 4.89740260054346 5.39374962192728 + 8.82616290512723 8.82616290512723 8.82616290512728 + 12.3166948769039 12.3166948769039 13.5227806143518 + 22.0613409841588 22.0613409841588 22.0613409841589 + 30.7294077643790 30.7294077643792 33.7367378028638 + 0.501061480399952 1.84386765613724 3.97130062523482 + 3.97130062523483 4.81961394648893 10.2032582834429 + 10.2032582834429 11.5632312093711 26.0923924856053 + 26.0923924856054 27.7006438369149 + -1.54258115206805 -0.131991738802947 9.540618797798171E-002 + 9.540618797798592E-002 0.284419945092134 0.725849954908500 + 0.725849954908511 1.67142327345734 1.67197233488097 + 1.67197233488098 1.67197233488098 2.19415633081037 + 2.19415633081042 4.93233987362227 4.93233987362228 + 4.93233987362229 5.55397384168420 5.55397384168425 + 5.80379093631466 8.84384279089853 8.84384279089857 + 8.84384279089858 8.84384279089859 12.3870148548984 + 12.3870148548985 12.3870148548985 13.6559247492047 + 13.6559247492047 19.1022208697899 22.1009204667173 + 22.1009204667173 22.1009204667173 22.1009204667174 + 30.8056462429770 30.8056462429771 30.8056462429771 + 33.8210278583722 33.8210278583723 98.7350348566006 + -0.383173368390923 -8.362955731561258E-002 0.132976180730562 + 0.504473208335388 0.504473208335408 0.815111965665888 + 1.87363880952384 1.87363880952385 2.61182097843885 + 3.98203548671995 3.98203548671997 3.98203548671997 + 4.89800926705518 4.89800926705520 7.16145976122550 + 10.2392172298020 10.2392172298020 10.2392172298021 + 11.6683617801165 11.6683617801165 21.7805904379871 + 26.1525016172291 26.1525016172292 26.1525016172292 + 27.7925448234762 27.7925448234763 -0.383173368390931 + -8.362955731561943E-002 0.132976180730543 0.504473208335393 + 0.504473208335412 0.815111965665845 1.87363880952386 + 1.87363880952387 2.61182097843895 3.98203548671996 + 3.98203548671996 3.98203548671998 4.89800926705519 + 4.89800926705521 7.16145976122562 10.2392172298020 + 10.2392172298020 10.2392172298021 11.6683617801165 + 11.6683617801166 21.7805904379888 26.1525016172292 + 26.1525016172292 26.1525016172292 27.7925448234762 + 27.7925448234763 9.540618797798781E-002 0.725849954908508 + 1.67197233488096 1.67197233488097 2.19415633081037 + 4.93233987362226 4.93233987362228 5.55397384168417 + 8.84384279089850 8.84384279089852 8.84384279089855 + 12.3870148548984 12.3870148548984 13.6559247492046 + 22.1009204667171 22.1009204667172 22.1009204667172 + 30.8056462429770 30.8056462429770 33.8210278583723 + -0.383173368390926 -8.362955731561475E-002 0.132976180730537 + 0.504473208335386 0.504473208335388 0.815111965665807 + 1.87363880952385 1.87363880952386 2.61182097843873 + 3.98203548671995 3.98203548671996 3.98203548671997 + 4.89800926705519 4.89800926705519 7.16145976122545 + 10.2392172298020 10.2392172298020 10.2392172298021 + 11.6683617801164 11.6683617801165 21.7805904379880 + 26.1525016172291 26.1525016172291 26.1525016172292 + 27.7925448234761 27.7925448234762 9.540618797796394E-002 + 0.725849954908496 1.67197233488096 1.67197233488098 + 2.19415633081035 4.93233987362227 4.93233987362228 + 5.55397384168418 8.84384279089851 8.84384279089854 + 8.84384279089857 12.3870148548984 12.3870148548985 + 13.6559247492046 22.1009204667171 22.1009204667171 + 22.1009204667172 30.8056462429770 30.8056462429771 + 33.8210278583723 9.540618797798328E-002 0.725849954908497 + 1.67197233488098 1.67197233488098 2.19415633081040 + 4.93233987362227 4.93233987362229 5.55397384168424 + 8.84384279089851 8.84384279089852 8.84384279089857 + 12.3870148548984 12.3870148548984 13.6559247492046 + 22.1009204667171 22.1009204667171 22.1009204667172 + 30.8056462429770 30.8056462429770 33.8210278583723 + 0.504473208335390 1.87363880952386 3.98203548671995 + 3.98203548671995 4.89800926705521 10.2392172298021 + 10.2392172298021 11.6683617801165 26.1525016172292 + 26.1525016172292 27.7925448234762 + @CHECKOUT-I, Total execution time (CPU/WALL): 10.64/ 349.32 seconds. +--executable xvtran finished with status 0 in 349.39 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185494 + PPPH 1579844 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37548124 + PPPH1H 1632085 + PPPH2H 405614 + PPHH 17969 + PHPH1P 2412 + PHPH2P 23070 + PHHH1P 113 + PHHH2P 290 + HHHH 4 + + TOTAL 39629681 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372586024025 a.u. + E2(AA) = -0.032409015102 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.081305433724 a.u. + E2(SINGLE) = -0.002989275574 a.u. + E2(TOT) = -0.113714448826 a.u. + Total MP2 energy = -74.489289748425 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 97 16]-0.01015 [ 4 3 117 72]-0.00976 [ 3 2 72 47]-0.00976 +[ 4 2 117 47]-0.00976 [ 4 2 142 15] 0.00885 [ 3 2 94 10] 0.00873 +[ 4 3 162 15] 0.00872 [ 3 2 97 10]-0.00839 [ 3 2 94 16] 0.00839 +[ 4 2 120 47]-0.00760 [ 4 3 120 72]-0.00760 [ 3 2 72 50]-0.00760 +[ 4 2 117 50]-0.00760 [ 3 2 75 47]-0.00760 [ 4 3 117 75]-0.00760 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0681256983. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 15 112] 0.02014 [ 4 1 9 112]-0.01908 [ 3 1 16 66]-0.01757 +[ 3 1 97 40] 0.01744 [ 2 1 97 66] 0.01744 [ 4 1 162 66] 0.01744 +[ 4 1 142 40] 0.01744 [ 3 1 162 112] 0.01744 [ 2 1 142 112] 0.01744 +[ 2 1 16 40] 0.01731 [ 2 1 10 40] 0.01653 [ 4 1 139 40]-0.01653 +[ 2 1 139 112]-0.01653 [ 4 1 159 66]-0.01653 [ 3 1 94 40]-0.01653 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1173751363. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.62/ 80.09 seconds. +--executable xintprc finished with status 0 in 80.28 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.116759582078 a.u. + transposing abij + The total correlation energy is -0.127877861079 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.44124164E-02. + Largest element of DIIS residual : -0.44124164E-02. + transposing abij + The total correlation energy is -0.130334599123 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14258750E-02. + Largest element of DIIS residual : 0.66491805E-03. + transposing abij + The total correlation energy is -0.131170351254 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33000345E-03. + Largest element of DIIS residual : -0.37504543E-03. + transposing abij + The total correlation energy is -0.131264554306 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12728802E-03. + Largest element of DIIS residual : -0.76101791E-04. + transposing abij + The total correlation energy is -0.131278305939 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.37797091E-04. + Largest element of DIIS residual : 0.13095472E-04. + transposing abij + The total correlation energy is -0.131278830245 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.81971598E-05. + Largest element of DIIS residual : -0.60449508E-05. + transposing abij + The total correlation energy is -0.131279393789 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17174646E-05. + Largest element of DIIS residual : -0.30882830E-06. + transposing abij + The total correlation energy is -0.131279561341 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.20594476E-06. + Largest element of DIIS residual : -0.92252507E-07. + transposing abij + The total correlation energy is -0.131279567271 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.79421265E-07. + Largest element of DIIS residual : -0.47289370E-07. + transposing abij + The total correlation energy is -0.131279570401 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13352781E-07. + Largest element of DIIS residual : -0.99352479E-08. + transposing abij + The total correlation energy is -0.131279572619 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.65032973E-08. + Largest element of DIIS residual : 0.41455771E-08. + transposing abij + The total correlation energy is -0.131279573974 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.74039406E-09. + Largest element of DIIS residual : -0.63397111E-09. + transposing abij + The total correlation energy is -0.131279574349 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.71530032E-09. + Largest element of DIIS residual : -0.25429038E-09. + transposing abij + The total correlation energy is -0.131279574513 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17903829E-09. + Largest element of DIIS residual : 0.12363390E-09. + transposing abij + The total correlation energy is -0.131279574563 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.61253834E-10. + Largest element of DIIS residual : -0.18773222E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.131279574572 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ]-0.01818 [ 1 5 ] 0.01419 [ 1 11 ] 0.01396 +[ 1 22 ]-0.00314 [ 2 50 ] 0.00159 [ 4 120 ] 0.00159 +[ 3 75 ] 0.00159 [ 4 117 ] 0.00090 [ 3 72 ] 0.00090 +[ 2 47 ] 0.00090 [ 2 43 ]-0.00067 [ 3 68 ]-0.00067 +[ 4 113 ]-0.00067 [ 3 81 ] 0.00053 [ 4 126 ] 0.00053 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0273775024. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01152 [ 4 3 117 72]-0.01152 [ 4 2 117 47]-0.01152 +[ 3 2 97 16]-0.01059 [ 4 2 142 15] 0.00924 [ 4 3 162 15] 0.00911 +[ 3 2 94 10] 0.00908 [ 4 2 120 47]-0.00883 [ 4 3 120 72]-0.00883 +[ 3 2 72 50]-0.00883 [ 3 2 75 47]-0.00883 [ 4 2 117 50]-0.00883 +[ 4 3 117 75]-0.00883 [ 3 2 97 10]-0.00876 [ 3 2 94 16] 0.00876 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0751756726. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ] 0.02129 [ 1 2 ]-0.01782 [ 1 8 ]-0.01232 +[ 1 19 ] 0.00114 [ 1 29 ] 0.00058 [ 1 39 ]-0.00004 +[ 1 9 ]-0.00000 [ 1 11 ] 0.00000 [ 1 10 ] 0.00000 +[ 1 27 ] 0.00000 [ 1 17 ] 0.00000 [ 1 37 ] 0.00000 +[ 1 26 ] 0.00000 [ 1 6 ] 0.00000 [ 1 36 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0304015748. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 9 112]-0.02575 [ 4 1 15 112] 0.02494 [ 2 1 10 40] 0.02231 +[ 4 1 139 40]-0.02230 [ 3 1 94 40]-0.02230 [ 4 1 159 66]-0.02230 +[ 3 1 159 112]-0.02230 [ 2 1 139 112]-0.02230 [ 2 1 94 66]-0.02230 +[ 3 1 10 66]-0.02229 [ 3 1 16 66]-0.02176 [ 3 1 97 40] 0.02160 +[ 4 1 162 66] 0.02160 [ 3 1 162 112] 0.02160 [ 2 1 97 66] 0.02160 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1453593451. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.116759582078 -74.489345606103 DIIS + 1 -0.127877861079 -74.500463885105 DIIS + 2 -0.130334599123 -74.502920623149 DIIS + 3 -0.131170351254 -74.503756375279 DIIS + 4 -0.131264554306 -74.503850578332 DIIS + 5 -0.131278305939 -74.503864329964 DIIS + 6 -0.131278830245 -74.503864854270 DIIS + 7 -0.131279393789 -74.503865417814 DIIS + 8 -0.131279561341 -74.503865585366 DIIS + 9 -0.131279567271 -74.503865591297 DIIS + 10 -0.131279570401 -74.503865594427 DIIS + 11 -0.131279572619 -74.503865596644 DIIS + 12 -0.131279573974 -74.503865597999 DIIS + 13 -0.131279574349 -74.503865598375 DIIS + 14 -0.131279574513 -74.503865598538 DIIS + 15 -0.131279574572 -74.503865598598 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.37258602402538 a.u. + The correlation energy is -0.13127957457215 a.u. + The total energy is -74.50386559859753 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 563.76/ 577.48 seconds. +--executable xvcc finished with status 0 in 577.60 seconds (walltime). + The final electronic energy is -74.503865598597528 a.u. + This computation required 1076.99 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 11:03:13 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt b/O+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt new file mode 100644 index 0000000..911a000 --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aV6Z-FELLER_CCSDpT.txt @@ -0,0 +1,1625 @@ +Starting run at: Mon Mar 25 10:44:20 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra287 + Mon Mar 25 10:44:21 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-FELLER + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.35/ 1.71 seconds. +--executable xjoda finished with status 0 in 1.82 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.550000000000000E-006 -1.260000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.311000000000000E-005 -9.770000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266700000000000E-004 -5.148000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563700000000000E-004 -2.169600000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916200000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119778000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238766000000000E-002 -7.533130000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285977000000000E-002 -1.978897000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583810000000 -4.606288000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893490000000 -0.137542160000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426110000000 -0.105119480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049107000000000E-002 0.144771430000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680700000000000E-004 0.441463360000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.365800000000000 1.057150000000000E-003 0.444681450000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.157000000000000 -9.721000000000000E-005 0.128242590000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.935000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 525.600000000000 1.666400000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.600000000000 1.433360000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 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1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.11/ 0.11 SECONDS. + @TWOEL-I, 482406 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119751 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366886 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122387 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091430. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 64.29/ 64.69 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 64.43/ 65.37 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 65.44 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.177609008322975 0.9132481824D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.114736404763704 0.9055030891D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.119460527598690 0.1833334003D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.344040254968746 0.8522170903D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.370525525438822 0.2362552363D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372529595294480 0.4180714751D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372584120952823 0.5255980338D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372585588248512 0.1289510157D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372586022190319 0.4616564784D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372586024021913 0.4979847082D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372586024025594 0.1335453798D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372586024025622 0.1792297375D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372586024025608 0.1084923366D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -74.372586024025566 0.7318428918D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.372586024025381 0.5606515252D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4115055953 -582.6366879257 Ag Ag (1) + 2 2 -2.0585097062 -56.0148968474 Ag Ag (1) + 3 41 -1.3269139749 -36.1071649100 T1u B2u (2) + 4 113 -1.3269139749 -36.1071649100 T1u B1u (5) + 5 67 -1.3269139749 -36.1071649100 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1449285304 -3.9437058050 Ag Ag (1) + 7 68 -0.0991680524 -2.6984998953 T1u B3u (3) + 8 114 -0.0991680524 -2.6984998953 T1u B1u (5) + 9 42 -0.0991680524 -2.6984998953 T1u B2u (2) + 10 4 0.0869518060 2.3660789292 Hg Ag (1) + 11 93 0.0869518060 2.3660789292 Hg B1g (4) + 12 139 0.0869518060 2.3660789292 Hg B3g (6) + 13 5 0.0869518060 2.3660789292 Hg Ag (1) + 14 159 0.0869518060 2.3660789292 Hg B2g (7) + 15 43 0.0877619677 2.3881245524 T1u B2u (2) + 16 69 0.0877619677 2.3881245524 T1u B3u (3) + 17 115 0.0877619677 2.3881245524 T1u B1u (5) + 18 6 0.2485826430 6.7642776049 Ag Ag (1) + 19 44 0.5010614804 13.6345760501 u B2u (2) + 20 70 0.5010614804 13.6345760501 u B3u (3) + 21 179 0.5010614804 13.6345760501 u Au (8) + 22 71 0.5010614804 13.6345760501 u B3u (3) + 23 116 0.5010614804 13.6345760501 u B1u (5) + 24 45 0.5010614804 13.6345760501 u B2u (2) + 25 117 0.5010614804 13.6345760501 u B1u (5) + 26 7 0.6660345064 18.1237203111 Hg Ag (1) + 27 140 0.6660345064 18.1237203111 Hg B3g (6) + 28 94 0.6660345064 18.1237203111 Hg B1g (4) + 29 160 0.6660345064 18.1237203111 Hg B2g (7) + 30 8 0.6660345064 18.1237203111 Hg Ag (1) + 31 118 0.7156386105 19.4735166053 T1u B1u (5) + 32 46 0.7156386105 19.4735166053 T1u B2u (2) + 33 72 0.7156386105 19.4735166053 T1u B3u (3) + 34 9 1.5873932645 43.1951667270 Ag Ag (1) + 35 141 1.6654765631 45.3199213024 g B3g (6) + 36 161 1.6654765631 45.3199213024 g B2g (7) + 37 10 1.6654765631 45.3199213024 g Ag (1) + 38 95 1.6654765631 45.3199213024 g B1g (4) + 39 11 1.6654765631 45.3199213024 g Ag (1) + 40 12 1.6654765631 45.3199213024 g Ag (1) + 41 142 1.6654765631 45.3199213024 g B3g (6) + 42 96 1.6654765631 45.3199213024 g B1g (4) + 43 162 1.6654765631 45.3199213024 g B2g (7) + 44 47 1.8438676561 50.1741897300 u B2u (2) + 45 180 1.8438676561 50.1741897300 u Au (8) + 46 73 1.8438676561 50.1741897300 u B3u (3) + 47 119 1.8438676561 50.1741897300 u B1u (5) + 48 74 1.8438676561 50.1741897300 u B3u (3) + 49 120 1.8438676561 50.1741897300 u B1u (5) + 50 48 1.8438676561 50.1741897300 u B2u (2) + 51 13 2.0587224648 56.0206863039 Hg Ag (1) + 52 143 2.0587224648 56.0206863039 Hg B3g (6) + 53 97 2.0587224648 56.0206863039 Hg B1g (4) + 54 163 2.0587224648 56.0206863039 Hg B2g (7) + 55 14 2.0587224648 56.0206863039 Hg Ag (1) + 56 121 2.4776490023 67.4202569334 T1u B1u (5) + 57 49 2.4776490023 67.4202569334 T1u B2u (2) + 58 75 2.4776490023 67.4202569334 T1u B3u (3) + 59 181 3.9713006252 108.0645839099 Au (8) + 60 50 3.9713006252 108.0645839099 B2u (2) + 61 122 3.9713006252 108.0645839099 B1u (5) + 62 182 3.9713006252 108.0645839099 Au (8) + 63 76 3.9713006252 108.0645839099 B3u (3) + 64 123 3.9713006252 108.0645839099 B1u (5) + 65 124 3.9713006252 108.0645839099 B1u (5) + 66 77 3.9713006252 108.0645839099 B3u (3) + 67 51 3.9713006252 108.0645839099 B2u (2) + 68 52 3.9713006252 108.0645839099 B2u (2) + 69 78 3.9713006252 108.0645839099 B3u (3) + 70 53 4.8196139465 131.1483629379 u B2u (2) + 71 54 4.8196139465 131.1483629379 u B2u (2) + 72 125 4.8196139465 131.1483629379 u B1u (5) + 73 79 4.8196139465 131.1483629379 u B3u (3) + 74 183 4.8196139465 131.1483629379 u Au (8) + 75 126 4.8196139465 131.1483629379 u B1u (5) + 76 80 4.8196139465 131.1483629379 u B3u (3) + 77 15 4.8974026005 133.2650998275 g Ag (1) + 78 164 4.8974026005 133.2650998275 g B2g (7) + 79 16 4.8974026005 133.2650998275 g Ag (1) + 80 98 4.8974026005 133.2650998275 g B1g (4) + 81 144 4.8974026005 133.2650998275 g B3g (6) + 82 17 4.8974026005 133.2650998275 g Ag (1) + 83 145 4.8974026005 133.2650998275 g B3g (6) + 84 99 4.8974026005 133.2650998275 g B1g (4) + 85 165 4.8974026005 133.2650998275 g B2g (7) + 86 146 5.3937496219 146.7713889259 Hg B3g (6) + 87 100 5.3937496219 146.7713889259 Hg B1g (4) + 88 18 5.3937496219 146.7713889259 Hg Ag (1) + 89 166 5.3937496219 146.7713889259 Hg B2g (7) + 90 19 5.3937496219 146.7713889259 Hg Ag (1) + 91 20 5.6897138371 154.8249846584 Ag Ag (1) + 92 127 7.0280644048 191.2433550793 T1u B1u (5) + 93 55 7.0280644048 191.2433550793 T1u B2u (2) + 94 81 7.0280644048 191.2433550793 T1u B3u (3) + 95 101 8.8261629051 240.1721027623 XXXX XXXX (4) + 96 167 8.8261629051 240.1721027623 XXXX XXXX (7) + 97 147 8.8261629051 240.1721027623 XXXX XXXX (6) + 98 168 8.8261629051 240.1721027623 XXXX XXXX (7) + 99 102 8.8261629051 240.1721027623 XXXX XXXX (4) + 100 21 8.8261629051 240.1721027623 XXXX XXXX (1) + 101 148 8.8261629051 240.1721027623 XXXX XXXX (6) + 102 103 8.8261629051 240.1721027623 XXXX XXXX (4) + 103 169 8.8261629051 240.1721027623 XXXX XXXX (7) + 104 149 8.8261629051 240.1721027623 XXXX XXXX (6) + 105 22 8.8261629051 240.1721027623 XXXX XXXX (1) + 106 23 8.8261629051 240.1721027623 XXXX XXXX (1) + 107 24 8.8261629051 240.1721027623 XXXX XXXX (1) + 108 56 10.2032582834 277.6447730800 B2u (2) + 109 82 10.2032582834 277.6447730800 B3u (3) + 110 57 10.2032582834 277.6447730800 B2u (2) + 111 128 10.2032582834 277.6447730800 B1u (5) + 112 129 10.2032582834 277.6447730800 B1u (5) + 113 83 10.2032582834 277.6447730800 B3u (3) + 114 184 10.2032582834 277.6447730800 Au (8) + 115 185 10.2032582834 277.6447730800 Au (8) + 116 58 10.2032582834 277.6447730800 B2u (2) + 117 84 10.2032582834 277.6447730800 B3u (3) + 118 130 10.2032582834 277.6447730800 B1u (5) + 119 131 11.5632312094 314.6515177810 u B1u (5) + 120 85 11.5632312094 314.6515177810 u B3u (3) + 121 59 11.5632312094 314.6515177810 u B2u (2) + 122 186 11.5632312094 314.6515177810 u Au (8) + 123 60 11.5632312094 314.6515177810 u B2u (2) + 124 132 11.5632312094 314.6515177810 u B1u (5) + 125 86 11.5632312094 314.6515177810 u B3u (3) + 126 104 12.3166948769 335.1543065162 g B1g (4) + 127 25 12.3166948769 335.1543065162 g Ag (1) + 128 170 12.3166948769 335.1543065162 g B2g (7) + 129 150 12.3166948769 335.1543065162 g B3g (6) + 130 105 12.3166948769 335.1543065162 g B1g (4) + 131 26 12.3166948769 335.1543065162 g Ag (1) + 132 171 12.3166948769 335.1543065162 g B2g (7) + 133 151 12.3166948769 335.1543065162 g B3g (6) + 134 27 12.3166948769 335.1543065162 g Ag (1) + 135 152 13.5227806144 367.9735679312 Hg B3g (6) + 136 106 13.5227806144 367.9735679312 Hg B1g (4) + 137 172 13.5227806144 367.9735679312 Hg B2g (7) + 138 28 13.5227806144 367.9735679312 Hg Ag (1) + 139 29 13.5227806144 367.9735679312 Hg Ag (1) + 140 30 19.0114983758 517.3291713119 Ag Ag (1) + 141 61 21.6889413072 590.1860974511 T1u B2u (2) + 142 87 21.6889413072 590.1860974511 T1u B3u (3) + 143 133 21.6889413072 590.1860974511 T1u B1u (5) + 144 173 22.0613409842 600.3196078381 XXXX XXXX (7) + 145 153 22.0613409842 600.3196078381 XXXX XXXX (6) + 146 174 22.0613409842 600.3196078381 XXXX XXXX (7) + 147 154 22.0613409842 600.3196078381 XXXX XXXX (6) + 148 107 22.0613409842 600.3196078381 XXXX XXXX (4) + 149 108 22.0613409842 600.3196078381 XXXX XXXX (4) + 150 155 22.0613409842 600.3196078381 XXXX XXXX (6) + 151 175 22.0613409842 600.3196078381 XXXX XXXX (7) + 152 31 22.0613409842 600.3196078381 XXXX XXXX (1) + 153 109 22.0613409842 600.3196078381 XXXX XXXX (4) + 154 32 22.0613409842 600.3196078381 XXXX XXXX (1) + 155 33 22.0613409842 600.3196078381 XXXX XXXX (1) + 156 34 22.0613409842 600.3196078381 XXXX XXXX (1) + 157 88 26.0923924856 710.0100957491 B2u (3) + 158 62 26.0923924856 710.0100957491 B3u (2) + 159 134 26.0923924856 710.0100957491 B1u (5) + 160 89 26.0923924856 710.0100957491 B3u (3) + 161 135 26.0923924856 710.0100957491 B1u (5) + 162 63 26.0923924856 710.0100957491 B2u (2) + 163 187 26.0923924856 710.0100957491 Au (8) + 164 90 26.0923924856 710.0100957491 B3u (3) + 165 64 26.0923924856 710.0100957491 B2u (2) + 166 136 26.0923924856 710.0100957491 B1u (5) + 167 188 26.0923924856 710.0100957491 Au (8) + 168 137 27.7006438369 753.7728398731 u B1u (5) + 169 138 27.7006438369 753.7728398731 u B1u (5) + 170 65 27.7006438369 753.7728398731 u B2u (2) + 171 91 27.7006438369 753.7728398731 u B3u (3) + 172 189 27.7006438369 753.7728398731 u Au (8) + 173 92 27.7006438369 753.7728398731 u B3u (3) + 174 66 27.7006438369 753.7728398731 u B2u (2) + 175 176 30.7294077644 836.1896963315 g B2g (7) + 176 156 30.7294077644 836.1896963315 g B3g (6) + 177 110 30.7294077644 836.1896963315 g B1g (4) + 178 35 30.7294077644 836.1896963315 g Ag (1) + 179 111 30.7294077644 836.1896963315 g B1g (4) + 180 157 30.7294077644 836.1896963315 g B3g (6) + 181 177 30.7294077644 836.1896963315 g B2g (7) + 182 36 30.7294077644 836.1896963315 g Ag (1) + 183 37 30.7294077644 836.1896963315 g Ag (1) + 184 38 33.7367378029 918.0233070190 Hg Ag (1) + 185 112 33.7367378029 918.0233070190 Hg B1g (4) + 186 39 33.7367378029 918.0233070190 Hg Ag (1) + 187 158 33.7367378029 918.0233070190 Hg B3g (6) + 188 178 33.7367378029 918.0233070190 Hg B2g (7) + 189 40 98.7035239862 2685.8594341197 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815205441 -579.0996148595 Ag Ag (1) + 2 2 -1.5425811521 -41.9757671545 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 67 -0.3831733684 -10.4266774360 T1u B3u (3) + 4 113 -0.3831733684 -10.4266774360 T1u B1u (5) + 5 41 -0.3831733684 -10.4266774360 T1u B2u (2) + 6 3 -0.1319917388 -3.5916778102 Ag Ag (1) + 7 68 -0.0836295573 -2.2756759477 T1u B3u (3) + 8 114 -0.0836295573 -2.2756759477 T1u B1u (5) + 9 42 -0.0836295573 -2.2756759477 T1u B2u (2) + 10 139 0.0954061880 2.5961343598 Hg B3g (6) + 11 4 0.0954061880 2.5961343598 Hg Ag (1) + 12 159 0.0954061880 2.5961343598 Hg B2g (7) + 13 5 0.0954061880 2.5961343598 Hg Ag (1) + 14 93 0.0954061880 2.5961343598 Hg B1g (4) + 15 115 0.1329761807 3.6184658369 T1u B1u (5) + 16 69 0.1329761807 3.6184658369 T1u B3u (3) + 17 43 0.1329761807 3.6184658369 T1u B2u (2) + 18 6 0.2844199451 7.7394601725 Ag Ag (1) + 19 116 0.5044732083 13.7274138870 u B1u (5) + 20 117 0.5044732083 13.7274138870 u B1u (5) + 21 44 0.5044732083 13.7274138870 u B2u (2) + 22 179 0.5044732083 13.7274138870 u Au (8) + 23 70 0.5044732083 13.7274138870 u B3u (3) + 24 45 0.5044732083 13.7274138870 u B2u (2) + 25 71 0.5044732083 13.7274138870 u B3u (3) + 26 140 0.7258499549 19.7513814139 Hg B3g (6) + 27 160 0.7258499549 19.7513814139 Hg B2g (7) + 28 7 0.7258499549 19.7513814139 Hg Ag (1) + 29 94 0.7258499549 19.7513814139 Hg B1g (4) + 30 8 0.7258499549 19.7513814139 Hg Ag (1) + 31 118 0.8151119657 22.1803242117 T1u B1u (5) + 32 72 0.8151119657 22.1803242117 T1u B3u (3) + 33 46 0.8151119657 22.1803242117 T1u B2u (2) + 34 9 1.6714232735 45.4817395177 Ag Ag (1) + 35 95 1.6719723349 45.4966802386 g B1g (4) + 36 141 1.6719723349 45.4966802386 g B3g (6) + 37 96 1.6719723349 45.4966802386 g B1g (4) + 38 10 1.6719723349 45.4966802386 g Ag (1) + 39 11 1.6719723349 45.4966802386 g Ag (1) + 40 161 1.6719723349 45.4966802386 g B2g (7) + 41 142 1.6719723349 45.4966802386 g B3g (6) + 42 12 1.6719723349 45.4966802386 g Ag (1) + 43 162 1.6719723349 45.4966802386 g B2g (7) + 44 47 1.8736388095 50.9843039991 u B2u (2) + 45 119 1.8736388095 50.9843039991 u B1u (5) + 46 48 1.8736388095 50.9843039991 u B2u (2) + 47 180 1.8736388095 50.9843039991 u Au (8) + 48 120 1.8736388095 50.9843039991 u B1u (5) + 49 73 1.8736388095 50.9843039991 u B3u (3) + 50 74 1.8736388095 50.9843039991 u B3u (3) + 51 143 2.1941563308 59.7060291572 Hg B3g (6) + 52 97 2.1941563308 59.7060291572 Hg B1g (4) + 53 13 2.1941563308 59.7060291572 Hg Ag (1) + 54 163 2.1941563308 59.7060291572 Hg B2g (7) + 55 14 2.1941563308 59.7060291572 Hg Ag (1) + 56 121 2.6118209784 71.0712620165 T1u B1u (5) + 57 49 2.6118209784 71.0712620165 T1u B2u (2) + 58 75 2.6118209784 71.0712620165 T1u B3u (3) + 59 181 3.9820354867 108.3566943415 Au (8) + 60 122 3.9820354867 108.3566943415 B1u (5) + 61 182 3.9820354867 108.3566943415 Au (8) + 62 50 3.9820354867 108.3566943415 B2u (2) + 63 123 3.9820354867 108.3566943415 B1u (5) + 64 76 3.9820354867 108.3566943415 B3u (3) + 65 77 3.9820354867 108.3566943415 B3u (3) + 66 124 3.9820354867 108.3566943415 B2u (5) + 67 51 3.9820354867 108.3566943415 B1u (2) + 68 52 3.9820354867 108.3566943415 B2u (2) + 69 78 3.9820354867 108.3566943415 B3u (3) + 70 53 4.8980092671 133.2816080626 u B2u (2) + 71 79 4.8980092671 133.2816080626 u B3u (3) + 72 125 4.8980092671 133.2816080626 u B1u (5) + 73 126 4.8980092671 133.2816080626 u B1u (5) + 74 54 4.8980092671 133.2816080626 u B2u (2) + 75 80 4.8980092671 133.2816080626 u B3u (3) + 76 183 4.8980092671 133.2816080626 u Au (8) + 77 98 4.9323398736 134.2157913602 g B1g (4) + 78 164 4.9323398736 134.2157913602 g B2g (7) + 79 15 4.9323398736 134.2157913602 g Ag (1) + 80 144 4.9323398736 134.2157913602 g B3g (6) + 81 145 4.9323398736 134.2157913602 g Ag (6) + 82 16 4.9323398736 134.2157913602 g B3g (1) + 83 99 4.9323398736 134.2157913602 g B1g (4) + 84 17 4.9323398736 134.2157913602 g Ag (1) + 85 165 4.9323398736 134.2157913602 g B2g (7) + 86 100 5.5539738417 151.1313115996 Hg B1g (4) + 87 146 5.5539738417 151.1313115996 Hg B3g (6) + 88 18 5.5539738417 151.1313115996 Hg Ag (1) + 89 166 5.5539738417 151.1313115996 Hg B2g (7) + 90 19 5.5539738417 151.1313115996 Hg Ag (1) + 91 20 5.8037909363 157.9291803415 Ag Ag (1) + 92 127 7.1614597612 194.8732272664 T1u B1u (5) + 93 55 7.1614597612 194.8732272664 T1u B2u (2) + 94 81 7.1614597612 194.8732272664 T1u B3u (3) + 95 101 8.8438427909 240.6531969125 XXXX XXXX (4) + 96 167 8.8438427909 240.6531969125 XXXX XXXX (7) + 97 147 8.8438427909 240.6531969125 XXXX XXXX (6) + 98 168 8.8438427909 240.6531969125 XXXX XXXX (7) + 99 102 8.8438427909 240.6531969125 XXXX XXXX (4) + 100 21 8.8438427909 240.6531969125 XXXX XXXX (1) + 101 148 8.8438427909 240.6531969125 XXXX XXXX (6) + 102 103 8.8438427909 240.6531969125 XXXX XXXX (4) + 103 149 8.8438427909 240.6531969125 XXXX XXXX (6) + 104 169 8.8438427909 240.6531969125 XXXX XXXX (7) + 105 22 8.8438427909 240.6531969125 XXXX XXXX (1) + 106 23 8.8438427909 240.6531969125 XXXX XXXX (1) + 107 24 8.8438427909 240.6531969125 XXXX XXXX (1) + 108 56 10.2392172298 278.6232657560 B2u (2) + 109 82 10.2392172298 278.6232657560 B3u (3) + 110 128 10.2392172298 278.6232657560 B1u (5) + 111 129 10.2392172298 278.6232657560 B1u (5) + 112 57 10.2392172298 278.6232657560 B2u (2) + 113 83 10.2392172298 278.6232657560 B3u (3) + 114 184 10.2392172298 278.6232657560 Au (8) + 115 185 10.2392172298 278.6232657560 Au (8) + 116 58 10.2392172298 278.6232657560 B2u (2) + 117 84 10.2392172298 278.6232657560 B3u (3) + 118 130 10.2392172298 278.6232657560 B1u (5) + 119 131 11.6683617801 317.5122660487 u B1u (5) + 120 59 11.6683617801 317.5122660487 u B2u (2) + 121 85 11.6683617801 317.5122660487 u B3u (3) + 122 186 11.6683617801 317.5122660487 u Au (8) + 123 132 11.6683617801 317.5122660487 u B1u (5) + 124 60 11.6683617801 317.5122660487 u B2u (2) + 125 86 11.6683617801 317.5122660487 u B3u (3) + 126 25 12.3870148549 337.0678103981 g Ag (1) + 127 150 12.3870148549 337.0678103981 g B3g (6) + 128 170 12.3870148549 337.0678103981 g B2g (7) + 129 104 12.3870148549 337.0678103981 g B1g (4) + 130 105 12.3870148549 337.0678103981 g B1g (4) + 131 171 12.3870148549 337.0678103981 g B2g (7) + 132 26 12.3870148549 337.0678103981 g Ag (1) + 133 27 12.3870148549 337.0678103981 g Ag (1) + 134 151 12.3870148549 337.0678103981 g B3g (6) + 135 152 13.6559247492 371.5966040322 Hg B3g (6) + 136 106 13.6559247492 371.5966040322 Hg B1g (4) + 137 172 13.6559247492 371.5966040322 Hg B2g (7) + 138 28 13.6559247492 371.5966040322 Hg Ag (1) + 139 29 13.6559247492 371.5966040322 Hg Ag (1) + 140 30 19.1022208698 519.7978558793 Ag Ag (1) + 141 61 21.7805904380 592.6799970864 T1u B2u (2) + 142 133 21.7805904380 592.6799970865 T1u B1u (5) + 143 87 21.7805904380 592.6799970865 T1u B3u (3) + 144 173 22.1009204667 601.3966203127 XXXX XXXX (7) + 145 153 22.1009204667 601.3966203127 XXXX XXXX (6) + 146 174 22.1009204667 601.3966203127 XXXX XXXX (7) + 147 154 22.1009204667 601.3966203127 XXXX XXXX (6) + 148 107 22.1009204667 601.3966203127 XXXX XXXX (4) + 149 108 22.1009204667 601.3966203127 XXXX XXXX (4) + 150 155 22.1009204667 601.3966203127 XXXX XXXX (6) + 151 175 22.1009204667 601.3966203127 XXXX XXXX (7) + 152 109 22.1009204667 601.3966203127 XXXX XXXX (4) + 153 31 22.1009204667 601.3966203128 XXXX XXXX (1) + 154 32 22.1009204667 601.3966203128 XXXX XXXX (1) + 155 33 22.1009204667 601.3966203128 XXXX XXXX (1) + 156 34 22.1009204667 601.3966203128 XXXX XXXX (1) + 157 62 26.1525016172 711.6457483755 B2u (2) + 158 134 26.1525016172 711.6457483755 B1u (5) + 159 135 26.1525016172 711.6457483755 B1u (5) + 160 88 26.1525016172 711.6457483755 B3u (3) + 161 63 26.1525016172 711.6457483755 B2u (2) + 162 89 26.1525016172 711.6457483755 B3u (3) + 163 187 26.1525016172 711.6457483755 Au (8) + 164 90 26.1525016172 711.6457483755 B3u (3) + 165 136 26.1525016172 711.6457483755 B1u (5) + 166 64 26.1525016172 711.6457483755 B2u (2) + 167 188 26.1525016172 711.6457483755 Au (8) + 168 137 27.7925448235 756.2735928533 u B1u (5) + 169 65 27.7925448235 756.2735928533 u B2u (2) + 170 91 27.7925448235 756.2735928533 u B3u (3) + 171 138 27.7925448235 756.2735928533 u B1u (5) + 172 189 27.7925448235 756.2735928533 u Au (8) + 173 92 27.7925448235 756.2735928533 u B3u (3) + 174 66 27.7925448235 756.2735928533 u B2u (2) + 175 176 30.8056462430 838.2642508024 g B2g (7) + 176 156 30.8056462430 838.2642508024 g B3g (6) + 177 110 30.8056462430 838.2642508024 g B1g (4) + 178 177 30.8056462430 838.2642508024 g B2g (7) + 179 35 30.8056462430 838.2642508024 g Ag (1) + 180 111 30.8056462430 838.2642508024 g B1g (4) + 181 157 30.8056462430 838.2642508024 g B3g (6) + 182 36 30.8056462430 838.2642508024 g Ag (1) + 183 37 30.8056462430 838.2642508024 g Ag (1) + 184 38 33.8210278584 920.3169560362 Hg Ag (1) + 185 112 33.8210278584 920.3169560362 Hg Ag (4) + 186 39 33.8210278584 920.3169560362 Hg B1g (1) + 187 178 33.8210278584 920.3169560362 Hg B2g (7) + 188 158 33.8210278584 920.3169560362 Hg B3g (6) + 189 40 98.7350348566 2686.7168884953 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 3.47/ 3.74 seconds. +--executable xvscf finished with status 0 in 3.80 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482406 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366886 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281181 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119751 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122387 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0585097 1 95 1.6654766 4 + 2 -1.3269140 2 96 1.6654766 4 + 3 -1.3269140 3 97 2.0587225 4 + 4 -1.3269140 5 98 4.8974026 4 + 5 -0.1449285 1 99 4.8974026 4 + 6 0.0869518 1 100 5.3937496 4 + 7 0.0869518 1 101 8.8261629 4 + 8 0.2485826 1 102 8.8261629 4 + 9 0.6660345 1 103 8.8261629 4 + 10 0.6660345 1 104 12.3166949 4 + 11 1.5873933 1 105 12.3166949 4 + 12 1.6654766 1 106 13.5227806 4 + 13 1.6654766 1 107 22.0613410 4 + 14 1.6654766 1 108 22.0613410 4 + 15 2.0587225 1 109 22.0613410 4 + 16 2.0587225 1 110 30.7294078 4 + 17 4.8974026 1 111 30.7294078 4 + 18 4.8974026 1 112 33.7367378 4 + 19 4.8974026 1 113 -0.0991681 5 + 20 5.3937496 1 114 0.0877620 5 + 21 5.3937496 1 115 0.5010615 5 + 22 5.6897138 1 116 0.5010615 5 + 23 8.8261629 1 117 0.7156386 5 + 24 8.8261629 1 118 1.8438677 5 + 25 8.8261629 1 119 1.8438677 5 + 26 8.8261629 1 120 2.4776490 5 + 27 12.3166949 1 121 3.9713006 5 + 28 12.3166949 1 122 3.9713006 5 + 29 12.3166949 1 123 3.9713006 5 + 30 13.5227806 1 124 4.8196139 5 + 31 13.5227806 1 125 4.8196139 5 + 32 19.0114984 1 126 7.0280644 5 + 33 22.0613410 1 127 10.2032583 5 + 34 22.0613410 1 128 10.2032583 5 + 35 22.0613410 1 129 10.2032583 5 + 36 22.0613410 1 130 11.5632312 5 + 37 30.7294078 1 131 11.5632312 5 + 38 30.7294078 1 132 21.6889413 5 + 39 30.7294078 1 133 26.0923925 5 + 40 33.7367378 1 134 26.0923925 5 + 41 33.7367378 1 135 26.0923925 5 + 42 98.7035240 1 136 27.7006438 5 + 43 -0.0991681 2 137 27.7006438 5 + 44 0.0877620 2 138 0.0869518 6 + 45 0.5010615 2 139 0.6660345 6 + 46 0.5010615 2 140 1.6654766 6 + 47 0.7156386 2 141 1.6654766 6 + 48 1.8438677 2 142 2.0587225 6 + 49 1.8438677 2 143 4.8974026 6 + 50 2.4776490 2 144 4.8974026 6 + 51 3.9713006 2 145 5.3937496 6 + 52 3.9713006 2 146 8.8261629 6 + 53 3.9713006 2 147 8.8261629 6 + 54 4.8196139 2 148 8.8261629 6 + 55 4.8196139 2 149 12.3166949 6 + 56 7.0280644 2 150 12.3166949 6 + 57 10.2032583 2 151 13.5227806 6 + 58 10.2032583 2 152 22.0613410 6 + 59 10.2032583 2 153 22.0613410 6 + 60 11.5632312 2 154 22.0613410 6 + 61 11.5632312 2 155 30.7294078 6 + 62 21.6889413 2 156 30.7294078 6 + 63 26.0923925 2 157 33.7367378 6 + 64 26.0923925 2 158 0.0869518 7 + 65 26.0923925 2 159 0.6660345 7 + 66 27.7006438 2 160 1.6654766 7 + 67 27.7006438 2 161 1.6654766 7 + 68 -0.0991681 3 162 2.0587225 7 + 69 0.0877620 3 163 4.8974026 7 + 70 0.5010615 3 164 4.8974026 7 + 71 0.5010615 3 165 5.3937496 7 + 72 0.7156386 3 166 8.8261629 7 + 73 1.8438677 3 167 8.8261629 7 + 74 1.8438677 3 168 8.8261629 7 + 75 2.4776490 3 169 12.3166949 7 + 76 3.9713006 3 170 12.3166949 7 + 77 3.9713006 3 171 13.5227806 7 + 78 3.9713006 3 172 22.0613410 7 + 79 4.8196139 3 173 22.0613410 7 + 80 4.8196139 3 174 22.0613410 7 + 81 7.0280644 3 175 30.7294078 7 + 82 10.2032583 3 176 30.7294078 7 + 83 10.2032583 3 177 33.7367378 7 + 84 10.2032583 3 178 0.5010615 8 + 85 11.5632312 3 179 1.8438677 8 + 86 11.5632312 3 180 3.9713006 8 + 87 21.6889413 3 181 3.9713006 8 + 88 26.0923925 3 182 4.8196139 8 + 89 26.0923925 3 183 10.2032583 8 + 90 26.0923925 3 184 10.2032583 8 + 91 27.7006438 3 185 11.5632312 8 + 92 27.7006438 3 186 26.0923925 8 + 93 0.0869518 4 187 26.0923925 8 + 94 0.6660345 4 188 27.7006438 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 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5.55397384168420 5.55397384168425 + 5.80379093631466 8.84384279089853 8.84384279089857 + 8.84384279089858 8.84384279089859 12.3870148548984 + 12.3870148548985 12.3870148548985 13.6559247492047 + 13.6559247492047 19.1022208697899 22.1009204667173 + 22.1009204667173 22.1009204667173 22.1009204667174 + 30.8056462429770 30.8056462429771 30.8056462429771 + 33.8210278583722 33.8210278583723 98.7350348566006 + -0.383173368390923 -8.362955731561258E-002 0.132976180730562 + 0.504473208335388 0.504473208335408 0.815111965665888 + 1.87363880952384 1.87363880952385 2.61182097843885 + 3.98203548671995 3.98203548671997 3.98203548671997 + 4.89800926705518 4.89800926705520 7.16145976122550 + 10.2392172298020 10.2392172298020 10.2392172298021 + 11.6683617801165 11.6683617801165 21.7805904379871 + 26.1525016172291 26.1525016172292 26.1525016172292 + 27.7925448234762 27.7925448234763 -0.383173368390931 + -8.362955731561943E-002 0.132976180730543 0.504473208335393 + 0.504473208335412 0.815111965665845 1.87363880952386 + 1.87363880952387 2.61182097843895 3.98203548671996 + 3.98203548671996 3.98203548671998 4.89800926705519 + 4.89800926705521 7.16145976122562 10.2392172298020 + 10.2392172298020 10.2392172298021 11.6683617801165 + 11.6683617801166 21.7805904379888 26.1525016172292 + 26.1525016172292 26.1525016172292 27.7925448234762 + 27.7925448234763 9.540618797798781E-002 0.725849954908508 + 1.67197233488096 1.67197233488097 2.19415633081037 + 4.93233987362226 4.93233987362228 5.55397384168417 + 8.84384279089850 8.84384279089852 8.84384279089855 + 12.3870148548984 12.3870148548984 13.6559247492046 + 22.1009204667171 22.1009204667172 22.1009204667172 + 30.8056462429770 30.8056462429770 33.8210278583723 + -0.383173368390926 -8.362955731561475E-002 0.132976180730537 + 0.504473208335386 0.504473208335388 0.815111965665807 + 1.87363880952385 1.87363880952386 2.61182097843873 + 3.98203548671995 3.98203548671996 3.98203548671997 + 4.89800926705519 4.89800926705519 7.16145976122545 + 10.2392172298020 10.2392172298020 10.2392172298021 + 11.6683617801164 11.6683617801165 21.7805904379880 + 26.1525016172291 26.1525016172291 26.1525016172292 + 27.7925448234761 27.7925448234762 9.540618797796394E-002 + 0.725849954908496 1.67197233488096 1.67197233488098 + 2.19415633081035 4.93233987362227 4.93233987362228 + 5.55397384168418 8.84384279089851 8.84384279089854 + 8.84384279089857 12.3870148548984 12.3870148548985 + 13.6559247492046 22.1009204667171 22.1009204667171 + 22.1009204667172 30.8056462429770 30.8056462429771 + 33.8210278583723 9.540618797798328E-002 0.725849954908497 + 1.67197233488098 1.67197233488098 2.19415633081040 + 4.93233987362227 4.93233987362229 5.55397384168424 + 8.84384279089851 8.84384279089852 8.84384279089857 + 12.3870148548984 12.3870148548984 13.6559247492046 + 22.1009204667171 22.1009204667171 22.1009204667172 + 30.8056462429770 30.8056462429770 33.8210278583723 + 0.504473208335390 1.87363880952386 3.98203548671995 + 3.98203548671995 4.89800926705521 10.2392172298021 + 10.2392172298021 11.6683617801165 26.1525016172292 + 26.1525016172292 27.7925448234762 + @CHECKOUT-I, Total execution time (CPU/WALL): 10.50/ 299.81 seconds. +--executable xvtran finished with status 0 in 299.89 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185494 + PPPH 1579844 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37548124 + PPPH1H 1632085 + PPPH2H 405614 + PPHH 17969 + PHPH1P 2412 + PHPH2P 23070 + PHHH1P 113 + PHHH2P 290 + HHHH 4 + + TOTAL 39629681 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372586024025 a.u. + E2(AA) = -0.032409015102 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.081305433724 a.u. + E2(SINGLE) = -0.002989275574 a.u. + E2(TOT) = -0.113714448826 a.u. + Total MP2 energy = -74.489289748425 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 97 16]-0.01015 [ 4 3 117 72]-0.00976 [ 3 2 72 47]-0.00976 +[ 4 2 117 47]-0.00976 [ 4 2 142 15] 0.00885 [ 3 2 94 10] 0.00873 +[ 4 3 162 15] 0.00872 [ 3 2 97 10]-0.00839 [ 3 2 94 16] 0.00839 +[ 4 2 120 47]-0.00760 [ 4 3 120 72]-0.00760 [ 3 2 72 50]-0.00760 +[ 4 2 117 50]-0.00760 [ 3 2 75 47]-0.00760 [ 4 3 117 75]-0.00760 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0681256983. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 15 112] 0.02014 [ 4 1 9 112]-0.01908 [ 3 1 16 66]-0.01757 +[ 3 1 97 40] 0.01744 [ 2 1 97 66] 0.01744 [ 4 1 162 66] 0.01744 +[ 4 1 142 40] 0.01744 [ 3 1 162 112] 0.01744 [ 2 1 142 112] 0.01744 +[ 2 1 16 40] 0.01731 [ 2 1 10 40] 0.01653 [ 4 1 139 40]-0.01653 +[ 2 1 139 112]-0.01653 [ 4 1 159 66]-0.01653 [ 3 1 94 40]-0.01653 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1173751363. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.29/ 79.09 seconds. +--executable xintprc finished with status 0 in 79.26 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.116759582078 a.u. + The total correlation energy is -0.126225873697 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.38765005E-02. + Largest element of DIIS residual : -0.38765005E-02. + The total correlation energy is -0.128241288771 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11989784E-02. + Largest element of DIIS residual : 0.66007017E-03. + The total correlation energy is -0.128872713667 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.30084732E-03. + Largest element of DIIS residual : -0.34043585E-03. + The total correlation energy is -0.128934828909 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.11572171E-03. + Largest element of DIIS residual : -0.60141795E-04. + The total correlation energy is -0.128939764595 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.30541567E-04. + Largest element of DIIS residual : 0.10711745E-04. + The total correlation energy is -0.128939162802 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.58592855E-05. + Largest element of DIIS residual : -0.45897297E-05. + The total correlation energy is -0.128939334564 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.94972784E-06. + Largest element of DIIS residual : -0.29366571E-06. + The total correlation energy is -0.128939367928 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89578182E-07. + Largest element of DIIS residual : -0.59958936E-07. + The total correlation energy is -0.128939352435 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.30572792E-07. + Largest element of DIIS residual : -0.20249996E-07. + The total correlation energy is -0.128939347225 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.88610295E-08. + Largest element of DIIS residual : -0.88623812E-08. + The total correlation energy is -0.128939346530 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.35245213E-08. + Largest element of DIIS residual : -0.17455579E-08. + The total correlation energy is -0.128939346369 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.82311203E-09. + Largest element of DIIS residual : 0.44388267E-09. + The total correlation energy is -0.128939346362 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.25218549E-09. + Largest element of DIIS residual : 0.16353079E-09. + The total correlation energy is -0.128939346357 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.82441488E-10. + Largest element of DIIS residual : 0.32356899E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.128939346354 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ]-0.01799 [ 1 5 ] 0.01400 [ 1 11 ] 0.01391 +[ 1 22 ]-0.00316 [ 2 50 ] 0.00167 [ 4 120 ] 0.00167 +[ 3 75 ] 0.00167 [ 4 117 ] 0.00092 [ 3 72 ] 0.00092 +[ 2 47 ] 0.00092 [ 2 43 ]-0.00070 [ 3 68 ]-0.00070 +[ 4 113 ]-0.00070 [ 3 81 ] 0.00058 [ 4 126 ] 0.00058 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0271550620. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01120 [ 4 3 117 72]-0.01120 [ 4 2 117 47]-0.01120 +[ 3 2 97 16]-0.01038 [ 4 2 142 15] 0.00905 [ 4 3 162 15] 0.00892 +[ 3 2 94 10] 0.00870 [ 4 2 120 47]-0.00868 [ 4 3 120 72]-0.00868 +[ 3 2 72 50]-0.00868 [ 3 2 75 47]-0.00868 [ 4 2 117 50]-0.00868 +[ 4 3 117 75]-0.00868 [ 3 2 97 10]-0.00853 [ 3 2 94 16] 0.00853 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0734700326. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ] 0.02126 [ 1 2 ]-0.01782 [ 1 8 ]-0.01228 +[ 1 19 ] 0.00112 [ 1 29 ] 0.00059 [ 1 39 ]-0.00004 +[ 1 9 ]-0.00000 [ 1 11 ] 0.00000 [ 1 10 ] 0.00000 +[ 1 27 ] 0.00000 [ 1 37 ] 0.00000 [ 1 17 ] 0.00000 +[ 1 26 ] 0.00000 [ 1 6 ] 0.00000 [ 1 36 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0303608678. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 9 112]-0.02480 [ 4 1 15 112] 0.02441 [ 2 1 10 40] 0.02149 +[ 4 1 139 40]-0.02148 [ 4 1 159 66]-0.02148 [ 3 1 94 40]-0.02148 +[ 3 1 159 112]-0.02148 [ 2 1 139 112]-0.02148 [ 2 1 94 66]-0.02148 +[ 3 1 10 66]-0.02147 [ 3 1 16 66]-0.02129 [ 3 1 97 40] 0.02114 +[ 3 1 162 112] 0.02114 [ 4 1 162 66] 0.02114 [ 2 1 97 66] 0.02114 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1417118495. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.116759582078 -74.489345606103 DIIS + 1 -0.126225873697 -74.498811897723 DIIS + 2 -0.128241288771 -74.500827312796 DIIS + 3 -0.128872713667 -74.501458737693 DIIS + 4 -0.128934828909 -74.501520852934 DIIS + 5 -0.128939764595 -74.501525788620 DIIS + 6 -0.128939162802 -74.501525186827 DIIS + 7 -0.128939334564 -74.501525358589 DIIS + 8 -0.128939367928 -74.501525391953 DIIS + 9 -0.128939352435 -74.501525376460 DIIS + 10 -0.128939347225 -74.501525371251 DIIS + 11 -0.128939346530 -74.501525370556 DIIS + 12 -0.128939346369 -74.501525370395 DIIS + 13 -0.128939346362 -74.501525370387 DIIS + 14 -0.128939346354 -74.501525370379 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000017337686087 + @TRPS2-I, E4ST B 0.000007573525474 + E(CCSD) = -74.501525370379 + E(CCSD(T)) = -74.503688633635 + @CHECKOUT-I, Total execution time (CPU/WALL): 9.51/ 9.57 seconds. +--executable xvcc finished with status 0 in 9.66 seconds (walltime). + The final electronic energy is -74.503688633635193 a.u. + This computation required 460.02 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 10:52:01 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aV6Z-MOLP_CCSDT.txt b/O+/NR/FC/CFOUR-CFOUR/aV6Z-MOLP_CCSDT.txt new file mode 100644 index 0000000..511e962 --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aV6Z-MOLP_CCSDT.txt @@ -0,0 +1,1644 @@ +Starting run at: Mon Mar 25 10:41:36 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra283 + Mon Mar 25 10:41:37 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-MOLP + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 0.39 seconds. +--executable xjoda finished with status 0 in 0.46 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.550000000000000E-006 -1.260000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.311000000000000E-005 -9.770000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266700000000000E-004 -5.148000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563700000000000E-004 -2.169600000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 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0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893490000000 -0.137542160000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426110000000 -0.105119480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049107000000000E-002 0.144771430000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680700000000000E-004 0.441463360000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 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0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260930000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.09/ 0.10 SECONDS. + @TWOEL-I, 482406 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119751 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366886 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122387 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091430. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 50.17/ 50.21 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 50.28/ 50.47 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 50.53 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.177609008322975 0.9132481824D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.114736404763704 0.9055030891D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.119460527598690 0.1833334003D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.344040254968746 0.8522170903D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.370525525438822 0.2362552363D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372529595294480 0.4180714751D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372584120952823 0.5255980338D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372585588248512 0.1289510157D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372586022190319 0.4616564784D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372586024021913 0.4979847082D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372586024025594 0.1335453798D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372586024025622 0.1792297375D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372586024025608 0.1084923366D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -74.372586024025566 0.7318428918D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.372586024025381 0.5606515252D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4115055953 -582.6366879257 Ag Ag (1) + 2 2 -2.0585097062 -56.0148968474 Ag Ag (1) + 3 41 -1.3269139749 -36.1071649100 T1u B2u (2) + 4 113 -1.3269139749 -36.1071649100 T1u B1u (5) + 5 67 -1.3269139749 -36.1071649100 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1449285304 -3.9437058050 Ag Ag (1) + 7 68 -0.0991680524 -2.6984998953 T1u B3u (3) + 8 114 -0.0991680524 -2.6984998953 T1u B1u (5) + 9 42 -0.0991680524 -2.6984998953 T1u B2u (2) + 10 4 0.0869518060 2.3660789292 Hg Ag (1) + 11 93 0.0869518060 2.3660789292 Hg B1g (4) + 12 139 0.0869518060 2.3660789292 Hg B3g (6) + 13 5 0.0869518060 2.3660789292 Hg Ag (1) + 14 159 0.0869518060 2.3660789292 Hg B2g (7) + 15 43 0.0877619677 2.3881245524 T1u B2u (2) + 16 69 0.0877619677 2.3881245524 T1u B3u (3) + 17 115 0.0877619677 2.3881245524 T1u B1u (5) + 18 6 0.2485826430 6.7642776049 Ag Ag (1) + 19 44 0.5010614804 13.6345760501 u B2u (2) + 20 70 0.5010614804 13.6345760501 u B3u (3) + 21 179 0.5010614804 13.6345760501 u Au (8) + 22 71 0.5010614804 13.6345760501 u B3u (3) + 23 116 0.5010614804 13.6345760501 u B1u (5) + 24 45 0.5010614804 13.6345760501 u B2u (2) + 25 117 0.5010614804 13.6345760501 u B1u (5) + 26 7 0.6660345064 18.1237203111 Hg Ag (1) + 27 140 0.6660345064 18.1237203111 Hg B3g (6) + 28 94 0.6660345064 18.1237203111 Hg B1g (4) + 29 160 0.6660345064 18.1237203111 Hg B2g (7) + 30 8 0.6660345064 18.1237203111 Hg Ag (1) + 31 118 0.7156386105 19.4735166053 T1u B1u (5) + 32 46 0.7156386105 19.4735166053 T1u B2u (2) + 33 72 0.7156386105 19.4735166053 T1u B3u (3) + 34 9 1.5873932645 43.1951667270 Ag Ag (1) + 35 141 1.6654765631 45.3199213024 g B3g (6) + 36 161 1.6654765631 45.3199213024 g B2g (7) + 37 10 1.6654765631 45.3199213024 g Ag (1) + 38 95 1.6654765631 45.3199213024 g B1g (4) + 39 11 1.6654765631 45.3199213024 g Ag (1) + 40 12 1.6654765631 45.3199213024 g Ag (1) + 41 142 1.6654765631 45.3199213024 g B3g (6) + 42 96 1.6654765631 45.3199213024 g B1g (4) + 43 162 1.6654765631 45.3199213024 g B2g (7) + 44 47 1.8438676561 50.1741897300 u B2u (2) + 45 180 1.8438676561 50.1741897300 u Au (8) + 46 73 1.8438676561 50.1741897300 u B3u (3) + 47 119 1.8438676561 50.1741897300 u B1u (5) + 48 74 1.8438676561 50.1741897300 u B3u (3) + 49 120 1.8438676561 50.1741897300 u B1u (5) + 50 48 1.8438676561 50.1741897300 u B2u (2) + 51 13 2.0587224648 56.0206863039 Hg Ag (1) + 52 143 2.0587224648 56.0206863039 Hg B3g (6) + 53 97 2.0587224648 56.0206863039 Hg B1g (4) + 54 163 2.0587224648 56.0206863039 Hg B2g (7) + 55 14 2.0587224648 56.0206863039 Hg Ag (1) + 56 121 2.4776490023 67.4202569334 T1u B1u (5) + 57 49 2.4776490023 67.4202569334 T1u B2u (2) + 58 75 2.4776490023 67.4202569334 T1u B3u (3) + 59 181 3.9713006252 108.0645839099 Au (8) + 60 50 3.9713006252 108.0645839099 B2u (2) + 61 122 3.9713006252 108.0645839099 B1u (5) + 62 182 3.9713006252 108.0645839099 Au (8) + 63 76 3.9713006252 108.0645839099 B3u (3) + 64 123 3.9713006252 108.0645839099 B1u (5) + 65 124 3.9713006252 108.0645839099 B1u (5) + 66 77 3.9713006252 108.0645839099 B3u (3) + 67 51 3.9713006252 108.0645839099 B2u (2) + 68 52 3.9713006252 108.0645839099 B2u (2) + 69 78 3.9713006252 108.0645839099 B3u (3) + 70 53 4.8196139465 131.1483629379 u B2u (2) + 71 54 4.8196139465 131.1483629379 u B2u (2) + 72 125 4.8196139465 131.1483629379 u B1u (5) + 73 79 4.8196139465 131.1483629379 u B3u (3) + 74 183 4.8196139465 131.1483629379 u Au (8) + 75 126 4.8196139465 131.1483629379 u B1u (5) + 76 80 4.8196139465 131.1483629379 u B3u (3) + 77 15 4.8974026005 133.2650998275 g Ag (1) + 78 164 4.8974026005 133.2650998275 g B2g (7) + 79 16 4.8974026005 133.2650998275 g Ag (1) + 80 98 4.8974026005 133.2650998275 g B1g (4) + 81 144 4.8974026005 133.2650998275 g B3g (6) + 82 17 4.8974026005 133.2650998275 g Ag (1) + 83 145 4.8974026005 133.2650998275 g B3g (6) + 84 99 4.8974026005 133.2650998275 g B1g (4) + 85 165 4.8974026005 133.2650998275 g B2g (7) + 86 146 5.3937496219 146.7713889259 Hg B3g (6) + 87 100 5.3937496219 146.7713889259 Hg B1g (4) + 88 18 5.3937496219 146.7713889259 Hg Ag (1) + 89 166 5.3937496219 146.7713889259 Hg B2g (7) + 90 19 5.3937496219 146.7713889259 Hg Ag (1) + 91 20 5.6897138371 154.8249846584 Ag Ag (1) + 92 127 7.0280644048 191.2433550793 T1u B1u (5) + 93 55 7.0280644048 191.2433550793 T1u B2u (2) + 94 81 7.0280644048 191.2433550793 T1u B3u (3) + 95 101 8.8261629051 240.1721027623 XXXX XXXX (4) + 96 167 8.8261629051 240.1721027623 XXXX XXXX (7) + 97 147 8.8261629051 240.1721027623 XXXX XXXX (6) + 98 168 8.8261629051 240.1721027623 XXXX XXXX (7) + 99 102 8.8261629051 240.1721027623 XXXX XXXX (4) + 100 21 8.8261629051 240.1721027623 XXXX XXXX (1) + 101 148 8.8261629051 240.1721027623 XXXX XXXX (6) + 102 103 8.8261629051 240.1721027623 XXXX XXXX (4) + 103 169 8.8261629051 240.1721027623 XXXX XXXX (7) + 104 149 8.8261629051 240.1721027623 XXXX XXXX (6) + 105 22 8.8261629051 240.1721027623 XXXX XXXX (1) + 106 23 8.8261629051 240.1721027623 XXXX XXXX (1) + 107 24 8.8261629051 240.1721027623 XXXX XXXX (1) + 108 56 10.2032582834 277.6447730800 B2u (2) + 109 82 10.2032582834 277.6447730800 B3u (3) + 110 57 10.2032582834 277.6447730800 B2u (2) + 111 128 10.2032582834 277.6447730800 B1u (5) + 112 129 10.2032582834 277.6447730800 B1u (5) + 113 83 10.2032582834 277.6447730800 B3u (3) + 114 184 10.2032582834 277.6447730800 Au (8) + 115 185 10.2032582834 277.6447730800 Au (8) + 116 58 10.2032582834 277.6447730800 B2u (2) + 117 84 10.2032582834 277.6447730800 B3u (3) + 118 130 10.2032582834 277.6447730800 B1u (5) + 119 131 11.5632312094 314.6515177810 u B1u (5) + 120 85 11.5632312094 314.6515177810 u B3u (3) + 121 59 11.5632312094 314.6515177810 u B2u (2) + 122 186 11.5632312094 314.6515177810 u Au (8) + 123 60 11.5632312094 314.6515177810 u B2u (2) + 124 132 11.5632312094 314.6515177810 u B1u (5) + 125 86 11.5632312094 314.6515177810 u B3u (3) + 126 104 12.3166948769 335.1543065162 g B1g (4) + 127 25 12.3166948769 335.1543065162 g Ag (1) + 128 170 12.3166948769 335.1543065162 g B2g (7) + 129 150 12.3166948769 335.1543065162 g B3g (6) + 130 105 12.3166948769 335.1543065162 g B1g (4) + 131 26 12.3166948769 335.1543065162 g Ag (1) + 132 171 12.3166948769 335.1543065162 g B2g (7) + 133 151 12.3166948769 335.1543065162 g B3g (6) + 134 27 12.3166948769 335.1543065162 g Ag (1) + 135 152 13.5227806144 367.9735679312 Hg B3g (6) + 136 106 13.5227806144 367.9735679312 Hg B1g (4) + 137 172 13.5227806144 367.9735679312 Hg B2g (7) + 138 28 13.5227806144 367.9735679312 Hg Ag (1) + 139 29 13.5227806144 367.9735679312 Hg Ag (1) + 140 30 19.0114983758 517.3291713119 Ag Ag (1) + 141 61 21.6889413072 590.1860974511 T1u B2u (2) + 142 87 21.6889413072 590.1860974511 T1u B3u (3) + 143 133 21.6889413072 590.1860974511 T1u B1u (5) + 144 173 22.0613409842 600.3196078381 XXXX XXXX (7) + 145 153 22.0613409842 600.3196078381 XXXX XXXX (6) + 146 174 22.0613409842 600.3196078381 XXXX XXXX (7) + 147 154 22.0613409842 600.3196078381 XXXX XXXX (6) + 148 107 22.0613409842 600.3196078381 XXXX XXXX (4) + 149 108 22.0613409842 600.3196078381 XXXX XXXX (4) + 150 155 22.0613409842 600.3196078381 XXXX XXXX (6) + 151 175 22.0613409842 600.3196078381 XXXX XXXX (7) + 152 31 22.0613409842 600.3196078381 XXXX XXXX (1) + 153 109 22.0613409842 600.3196078381 XXXX XXXX (4) + 154 32 22.0613409842 600.3196078381 XXXX XXXX (1) + 155 33 22.0613409842 600.3196078381 XXXX XXXX (1) + 156 34 22.0613409842 600.3196078381 XXXX XXXX (1) + 157 88 26.0923924856 710.0100957491 B2u (3) + 158 62 26.0923924856 710.0100957491 B3u (2) + 159 134 26.0923924856 710.0100957491 B1u (5) + 160 89 26.0923924856 710.0100957491 B3u (3) + 161 135 26.0923924856 710.0100957491 B1u (5) + 162 63 26.0923924856 710.0100957491 B2u (2) + 163 187 26.0923924856 710.0100957491 Au (8) + 164 90 26.0923924856 710.0100957491 B3u (3) + 165 64 26.0923924856 710.0100957491 B2u (2) + 166 136 26.0923924856 710.0100957491 B1u (5) + 167 188 26.0923924856 710.0100957491 Au (8) + 168 137 27.7006438369 753.7728398731 u B1u (5) + 169 138 27.7006438369 753.7728398731 u B1u (5) + 170 65 27.7006438369 753.7728398731 u B2u (2) + 171 91 27.7006438369 753.7728398731 u B3u (3) + 172 189 27.7006438369 753.7728398731 u Au (8) + 173 92 27.7006438369 753.7728398731 u B3u (3) + 174 66 27.7006438369 753.7728398731 u B2u (2) + 175 176 30.7294077644 836.1896963315 g B2g (7) + 176 156 30.7294077644 836.1896963315 g B3g (6) + 177 110 30.7294077644 836.1896963315 g B1g (4) + 178 35 30.7294077644 836.1896963315 g Ag (1) + 179 111 30.7294077644 836.1896963315 g B1g (4) + 180 157 30.7294077644 836.1896963315 g B3g (6) + 181 177 30.7294077644 836.1896963315 g B2g (7) + 182 36 30.7294077644 836.1896963315 g Ag (1) + 183 37 30.7294077644 836.1896963315 g Ag (1) + 184 38 33.7367378029 918.0233070190 Hg Ag (1) + 185 112 33.7367378029 918.0233070190 Hg B1g (4) + 186 39 33.7367378029 918.0233070190 Hg Ag (1) + 187 158 33.7367378029 918.0233070190 Hg B3g (6) + 188 178 33.7367378029 918.0233070190 Hg B2g (7) + 189 40 98.7035239862 2685.8594341197 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815205441 -579.0996148595 Ag Ag (1) + 2 2 -1.5425811521 -41.9757671545 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 67 -0.3831733684 -10.4266774360 T1u B3u (3) + 4 113 -0.3831733684 -10.4266774360 T1u B1u (5) + 5 41 -0.3831733684 -10.4266774360 T1u B2u (2) + 6 3 -0.1319917388 -3.5916778102 Ag Ag (1) + 7 68 -0.0836295573 -2.2756759477 T1u B3u (3) + 8 114 -0.0836295573 -2.2756759477 T1u B1u (5) + 9 42 -0.0836295573 -2.2756759477 T1u B2u (2) + 10 139 0.0954061880 2.5961343598 Hg B3g (6) + 11 4 0.0954061880 2.5961343598 Hg Ag (1) + 12 159 0.0954061880 2.5961343598 Hg B2g (7) + 13 5 0.0954061880 2.5961343598 Hg Ag (1) + 14 93 0.0954061880 2.5961343598 Hg B1g (4) + 15 115 0.1329761807 3.6184658369 T1u B1u (5) + 16 69 0.1329761807 3.6184658369 T1u B3u (3) + 17 43 0.1329761807 3.6184658369 T1u B2u (2) + 18 6 0.2844199451 7.7394601725 Ag Ag (1) + 19 116 0.5044732083 13.7274138870 u B1u (5) + 20 117 0.5044732083 13.7274138870 u B1u (5) + 21 44 0.5044732083 13.7274138870 u B2u (2) + 22 179 0.5044732083 13.7274138870 u Au (8) + 23 70 0.5044732083 13.7274138870 u B3u (3) + 24 45 0.5044732083 13.7274138870 u B2u (2) + 25 71 0.5044732083 13.7274138870 u B3u (3) + 26 140 0.7258499549 19.7513814139 Hg B3g (6) + 27 160 0.7258499549 19.7513814139 Hg B2g (7) + 28 7 0.7258499549 19.7513814139 Hg Ag (1) + 29 94 0.7258499549 19.7513814139 Hg B1g (4) + 30 8 0.7258499549 19.7513814139 Hg Ag (1) + 31 118 0.8151119657 22.1803242117 T1u B1u (5) + 32 72 0.8151119657 22.1803242117 T1u B3u (3) + 33 46 0.8151119657 22.1803242117 T1u B2u (2) + 34 9 1.6714232735 45.4817395177 Ag Ag (1) + 35 95 1.6719723349 45.4966802386 g B1g (4) + 36 141 1.6719723349 45.4966802386 g B3g (6) + 37 96 1.6719723349 45.4966802386 g B1g (4) + 38 10 1.6719723349 45.4966802386 g Ag (1) + 39 11 1.6719723349 45.4966802386 g Ag (1) + 40 161 1.6719723349 45.4966802386 g B2g (7) + 41 142 1.6719723349 45.4966802386 g B3g (6) + 42 12 1.6719723349 45.4966802386 g Ag (1) + 43 162 1.6719723349 45.4966802386 g B2g (7) + 44 47 1.8736388095 50.9843039991 u B2u (2) + 45 119 1.8736388095 50.9843039991 u B1u (5) + 46 48 1.8736388095 50.9843039991 u B2u (2) + 47 180 1.8736388095 50.9843039991 u Au (8) + 48 120 1.8736388095 50.9843039991 u B1u (5) + 49 73 1.8736388095 50.9843039991 u B3u (3) + 50 74 1.8736388095 50.9843039991 u B3u (3) + 51 143 2.1941563308 59.7060291572 Hg B3g (6) + 52 97 2.1941563308 59.7060291572 Hg B1g (4) + 53 13 2.1941563308 59.7060291572 Hg Ag (1) + 54 163 2.1941563308 59.7060291572 Hg B2g (7) + 55 14 2.1941563308 59.7060291572 Hg Ag (1) + 56 121 2.6118209784 71.0712620165 T1u B1u (5) + 57 49 2.6118209784 71.0712620165 T1u B2u (2) + 58 75 2.6118209784 71.0712620165 T1u B3u (3) + 59 181 3.9820354867 108.3566943415 Au (8) + 60 122 3.9820354867 108.3566943415 B1u (5) + 61 182 3.9820354867 108.3566943415 Au (8) + 62 50 3.9820354867 108.3566943415 B2u (2) + 63 123 3.9820354867 108.3566943415 B1u (5) + 64 76 3.9820354867 108.3566943415 B3u (3) + 65 77 3.9820354867 108.3566943415 B3u (3) + 66 124 3.9820354867 108.3566943415 B2u (5) + 67 51 3.9820354867 108.3566943415 B1u (2) + 68 52 3.9820354867 108.3566943415 B2u (2) + 69 78 3.9820354867 108.3566943415 B3u (3) + 70 53 4.8980092671 133.2816080626 u B2u (2) + 71 79 4.8980092671 133.2816080626 u B3u (3) + 72 125 4.8980092671 133.2816080626 u B1u (5) + 73 126 4.8980092671 133.2816080626 u B1u (5) + 74 54 4.8980092671 133.2816080626 u B2u (2) + 75 80 4.8980092671 133.2816080626 u B3u (3) + 76 183 4.8980092671 133.2816080626 u Au (8) + 77 98 4.9323398736 134.2157913602 g B1g (4) + 78 164 4.9323398736 134.2157913602 g B2g (7) + 79 15 4.9323398736 134.2157913602 g Ag (1) + 80 144 4.9323398736 134.2157913602 g B3g (6) + 81 145 4.9323398736 134.2157913602 g Ag (6) + 82 16 4.9323398736 134.2157913602 g B3g (1) + 83 99 4.9323398736 134.2157913602 g B1g (4) + 84 17 4.9323398736 134.2157913602 g Ag (1) + 85 165 4.9323398736 134.2157913602 g B2g (7) + 86 100 5.5539738417 151.1313115996 Hg B1g (4) + 87 146 5.5539738417 151.1313115996 Hg B3g (6) + 88 18 5.5539738417 151.1313115996 Hg Ag (1) + 89 166 5.5539738417 151.1313115996 Hg B2g (7) + 90 19 5.5539738417 151.1313115996 Hg Ag (1) + 91 20 5.8037909363 157.9291803415 Ag Ag (1) + 92 127 7.1614597612 194.8732272664 T1u B1u (5) + 93 55 7.1614597612 194.8732272664 T1u B2u (2) + 94 81 7.1614597612 194.8732272664 T1u B3u (3) + 95 101 8.8438427909 240.6531969125 XXXX XXXX (4) + 96 167 8.8438427909 240.6531969125 XXXX XXXX (7) + 97 147 8.8438427909 240.6531969125 XXXX XXXX (6) + 98 168 8.8438427909 240.6531969125 XXXX XXXX (7) + 99 102 8.8438427909 240.6531969125 XXXX XXXX (4) + 100 21 8.8438427909 240.6531969125 XXXX XXXX (1) + 101 148 8.8438427909 240.6531969125 XXXX XXXX (6) + 102 103 8.8438427909 240.6531969125 XXXX XXXX (4) + 103 149 8.8438427909 240.6531969125 XXXX XXXX (6) + 104 169 8.8438427909 240.6531969125 XXXX XXXX (7) + 105 22 8.8438427909 240.6531969125 XXXX XXXX (1) + 106 23 8.8438427909 240.6531969125 XXXX XXXX (1) + 107 24 8.8438427909 240.6531969125 XXXX XXXX (1) + 108 56 10.2392172298 278.6232657560 B2u (2) + 109 82 10.2392172298 278.6232657560 B3u (3) + 110 128 10.2392172298 278.6232657560 B1u (5) + 111 129 10.2392172298 278.6232657560 B1u (5) + 112 57 10.2392172298 278.6232657560 B2u (2) + 113 83 10.2392172298 278.6232657560 B3u (3) + 114 184 10.2392172298 278.6232657560 Au (8) + 115 185 10.2392172298 278.6232657560 Au (8) + 116 58 10.2392172298 278.6232657560 B2u (2) + 117 84 10.2392172298 278.6232657560 B3u (3) + 118 130 10.2392172298 278.6232657560 B1u (5) + 119 131 11.6683617801 317.5122660487 u B1u (5) + 120 59 11.6683617801 317.5122660487 u B2u (2) + 121 85 11.6683617801 317.5122660487 u B3u (3) + 122 186 11.6683617801 317.5122660487 u Au (8) + 123 132 11.6683617801 317.5122660487 u B1u (5) + 124 60 11.6683617801 317.5122660487 u B2u (2) + 125 86 11.6683617801 317.5122660487 u B3u (3) + 126 25 12.3870148549 337.0678103981 g Ag (1) + 127 150 12.3870148549 337.0678103981 g B3g (6) + 128 170 12.3870148549 337.0678103981 g B2g (7) + 129 104 12.3870148549 337.0678103981 g B1g (4) + 130 105 12.3870148549 337.0678103981 g B1g (4) + 131 171 12.3870148549 337.0678103981 g B2g (7) + 132 26 12.3870148549 337.0678103981 g Ag (1) + 133 27 12.3870148549 337.0678103981 g Ag (1) + 134 151 12.3870148549 337.0678103981 g B3g (6) + 135 152 13.6559247492 371.5966040322 Hg B3g (6) + 136 106 13.6559247492 371.5966040322 Hg B1g (4) + 137 172 13.6559247492 371.5966040322 Hg B2g (7) + 138 28 13.6559247492 371.5966040322 Hg Ag (1) + 139 29 13.6559247492 371.5966040322 Hg Ag (1) + 140 30 19.1022208698 519.7978558793 Ag Ag (1) + 141 61 21.7805904380 592.6799970864 T1u B2u (2) + 142 133 21.7805904380 592.6799970865 T1u B1u (5) + 143 87 21.7805904380 592.6799970865 T1u B3u (3) + 144 173 22.1009204667 601.3966203127 XXXX XXXX (7) + 145 153 22.1009204667 601.3966203127 XXXX XXXX (6) + 146 174 22.1009204667 601.3966203127 XXXX XXXX (7) + 147 154 22.1009204667 601.3966203127 XXXX XXXX (6) + 148 107 22.1009204667 601.3966203127 XXXX XXXX (4) + 149 108 22.1009204667 601.3966203127 XXXX XXXX (4) + 150 155 22.1009204667 601.3966203127 XXXX XXXX (6) + 151 175 22.1009204667 601.3966203127 XXXX XXXX (7) + 152 109 22.1009204667 601.3966203127 XXXX XXXX (4) + 153 31 22.1009204667 601.3966203128 XXXX XXXX (1) + 154 32 22.1009204667 601.3966203128 XXXX XXXX (1) + 155 33 22.1009204667 601.3966203128 XXXX XXXX (1) + 156 34 22.1009204667 601.3966203128 XXXX XXXX (1) + 157 62 26.1525016172 711.6457483755 B2u (2) + 158 134 26.1525016172 711.6457483755 B1u (5) + 159 135 26.1525016172 711.6457483755 B1u (5) + 160 88 26.1525016172 711.6457483755 B3u (3) + 161 63 26.1525016172 711.6457483755 B2u (2) + 162 89 26.1525016172 711.6457483755 B3u (3) + 163 187 26.1525016172 711.6457483755 Au (8) + 164 90 26.1525016172 711.6457483755 B3u (3) + 165 136 26.1525016172 711.6457483755 B1u (5) + 166 64 26.1525016172 711.6457483755 B2u (2) + 167 188 26.1525016172 711.6457483755 Au (8) + 168 137 27.7925448235 756.2735928533 u B1u (5) + 169 65 27.7925448235 756.2735928533 u B2u (2) + 170 91 27.7925448235 756.2735928533 u B3u (3) + 171 138 27.7925448235 756.2735928533 u B1u (5) + 172 189 27.7925448235 756.2735928533 u Au (8) + 173 92 27.7925448235 756.2735928533 u B3u (3) + 174 66 27.7925448235 756.2735928533 u B2u (2) + 175 176 30.8056462430 838.2642508024 g B2g (7) + 176 156 30.8056462430 838.2642508024 g B3g (6) + 177 110 30.8056462430 838.2642508024 g B1g (4) + 178 177 30.8056462430 838.2642508024 g B2g (7) + 179 35 30.8056462430 838.2642508024 g Ag (1) + 180 111 30.8056462430 838.2642508024 g B1g (4) + 181 157 30.8056462430 838.2642508024 g B3g (6) + 182 36 30.8056462430 838.2642508024 g Ag (1) + 183 37 30.8056462430 838.2642508024 g Ag (1) + 184 38 33.8210278584 920.3169560362 Hg Ag (1) + 185 112 33.8210278584 920.3169560362 Hg Ag (4) + 186 39 33.8210278584 920.3169560362 Hg B1g (1) + 187 178 33.8210278584 920.3169560362 Hg B2g (7) + 188 158 33.8210278584 920.3169560362 Hg B3g (6) + 189 40 98.7350348566 2686.7168884953 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 3.49/ 3.56 seconds. +--executable xvscf finished with status 0 in 3.61 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482406 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366886 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281181 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119751 AO integrals were read. + 4892091 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122387 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0585097 1 95 1.6654766 4 + 2 -1.3269140 2 96 1.6654766 4 + 3 -1.3269140 3 97 2.0587225 4 + 4 -1.3269140 5 98 4.8974026 4 + 5 -0.1449285 1 99 4.8974026 4 + 6 0.0869518 1 100 5.3937496 4 + 7 0.0869518 1 101 8.8261629 4 + 8 0.2485826 1 102 8.8261629 4 + 9 0.6660345 1 103 8.8261629 4 + 10 0.6660345 1 104 12.3166949 4 + 11 1.5873933 1 105 12.3166949 4 + 12 1.6654766 1 106 13.5227806 4 + 13 1.6654766 1 107 22.0613410 4 + 14 1.6654766 1 108 22.0613410 4 + 15 2.0587225 1 109 22.0613410 4 + 16 2.0587225 1 110 30.7294078 4 + 17 4.8974026 1 111 30.7294078 4 + 18 4.8974026 1 112 33.7367378 4 + 19 4.8974026 1 113 -0.0991681 5 + 20 5.3937496 1 114 0.0877620 5 + 21 5.3937496 1 115 0.5010615 5 + 22 5.6897138 1 116 0.5010615 5 + 23 8.8261629 1 117 0.7156386 5 + 24 8.8261629 1 118 1.8438677 5 + 25 8.8261629 1 119 1.8438677 5 + 26 8.8261629 1 120 2.4776490 5 + 27 12.3166949 1 121 3.9713006 5 + 28 12.3166949 1 122 3.9713006 5 + 29 12.3166949 1 123 3.9713006 5 + 30 13.5227806 1 124 4.8196139 5 + 31 13.5227806 1 125 4.8196139 5 + 32 19.0114984 1 126 7.0280644 5 + 33 22.0613410 1 127 10.2032583 5 + 34 22.0613410 1 128 10.2032583 5 + 35 22.0613410 1 129 10.2032583 5 + 36 22.0613410 1 130 11.5632312 5 + 37 30.7294078 1 131 11.5632312 5 + 38 30.7294078 1 132 21.6889413 5 + 39 30.7294078 1 133 26.0923925 5 + 40 33.7367378 1 134 26.0923925 5 + 41 33.7367378 1 135 26.0923925 5 + 42 98.7035240 1 136 27.7006438 5 + 43 -0.0991681 2 137 27.7006438 5 + 44 0.0877620 2 138 0.0869518 6 + 45 0.5010615 2 139 0.6660345 6 + 46 0.5010615 2 140 1.6654766 6 + 47 0.7156386 2 141 1.6654766 6 + 48 1.8438677 2 142 2.0587225 6 + 49 1.8438677 2 143 4.8974026 6 + 50 2.4776490 2 144 4.8974026 6 + 51 3.9713006 2 145 5.3937496 6 + 52 3.9713006 2 146 8.8261629 6 + 53 3.9713006 2 147 8.8261629 6 + 54 4.8196139 2 148 8.8261629 6 + 55 4.8196139 2 149 12.3166949 6 + 56 7.0280644 2 150 12.3166949 6 + 57 10.2032583 2 151 13.5227806 6 + 58 10.2032583 2 152 22.0613410 6 + 59 10.2032583 2 153 22.0613410 6 + 60 11.5632312 2 154 22.0613410 6 + 61 11.5632312 2 155 30.7294078 6 + 62 21.6889413 2 156 30.7294078 6 + 63 26.0923925 2 157 33.7367378 6 + 64 26.0923925 2 158 0.0869518 7 + 65 26.0923925 2 159 0.6660345 7 + 66 27.7006438 2 160 1.6654766 7 + 67 27.7006438 2 161 1.6654766 7 + 68 -0.0991681 3 162 2.0587225 7 + 69 0.0877620 3 163 4.8974026 7 + 70 0.5010615 3 164 4.8974026 7 + 71 0.5010615 3 165 5.3937496 7 + 72 0.7156386 3 166 8.8261629 7 + 73 1.8438677 3 167 8.8261629 7 + 74 1.8438677 3 168 8.8261629 7 + 75 2.4776490 3 169 12.3166949 7 + 76 3.9713006 3 170 12.3166949 7 + 77 3.9713006 3 171 13.5227806 7 + 78 3.9713006 3 172 22.0613410 7 + 79 4.8196139 3 173 22.0613410 7 + 80 4.8196139 3 174 22.0613410 7 + 81 7.0280644 3 175 30.7294078 7 + 82 10.2032583 3 176 30.7294078 7 + 83 10.2032583 3 177 33.7367378 7 + 84 10.2032583 3 178 0.5010615 8 + 85 11.5632312 3 179 1.8438677 8 + 86 11.5632312 3 180 3.9713006 8 + 87 21.6889413 3 181 3.9713006 8 + 88 26.0923925 3 182 4.8196139 8 + 89 26.0923925 3 183 10.2032583 8 + 90 26.0923925 3 184 10.2032583 8 + 91 27.7006438 3 185 11.5632312 8 + 92 27.7006438 3 186 26.0923925 8 + 93 0.0869518 4 187 26.0923925 8 + 94 0.6660345 4 188 27.7006438 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5425812 1 95 1.6719723 4 + 2 -0.1319917 1 96 2.1941563 4 + 3 0.0954062 1 97 4.9323399 4 + 4 0.0954062 1 98 4.9323399 4 + 5 0.2844199 1 99 5.5539738 4 + 6 0.7258500 1 100 8.8438428 4 + 7 0.7258500 1 101 8.8438428 4 + 8 1.6714233 1 102 8.8438428 4 + 9 1.6719723 1 103 12.3870149 4 + 10 1.6719723 1 104 12.3870149 4 + 11 1.6719723 1 105 13.6559247 4 + 12 2.1941563 1 106 22.1009205 4 + 13 2.1941563 1 107 22.1009205 4 + 14 4.9323399 1 108 22.1009205 4 + 15 4.9323399 1 109 30.8056462 4 + 16 4.9323399 1 110 30.8056462 4 + 17 5.5539738 1 111 33.8210279 4 + 18 5.5539738 1 112 -0.3831734 5 + 19 5.8037909 1 113 -0.0836296 5 + 20 8.8438428 1 114 0.1329762 5 + 21 8.8438428 1 115 0.5044732 5 + 22 8.8438428 1 116 0.5044732 5 + 23 8.8438428 1 117 0.8151120 5 + 24 12.3870149 1 118 1.8736388 5 + 25 12.3870149 1 119 1.8736388 5 + 26 12.3870149 1 120 2.6118210 5 + 27 13.6559247 1 121 3.9820355 5 + 28 13.6559247 1 122 3.9820355 5 + 29 19.1022209 1 123 3.9820355 5 + 30 22.1009205 1 124 4.8980093 5 + 31 22.1009205 1 125 4.8980093 5 + 32 22.1009205 1 126 7.1614598 5 + 33 22.1009205 1 127 10.2392172 5 + 34 30.8056462 1 128 10.2392172 5 + 35 30.8056462 1 129 10.2392172 5 + 36 30.8056462 1 130 11.6683618 5 + 37 33.8210279 1 131 11.6683618 5 + 38 33.8210279 1 132 21.7805904 5 + 39 98.7350349 1 133 26.1525016 5 + 40 -0.3831734 2 134 26.1525016 5 + 41 -0.0836296 2 135 26.1525016 5 + 42 0.1329762 2 136 27.7925448 5 + 43 0.5044732 2 137 27.7925448 5 + 44 0.5044732 2 138 0.0954062 6 + 45 0.8151120 2 139 0.7258500 6 + 46 1.8736388 2 140 1.6719723 6 + 47 1.8736388 2 141 1.6719723 6 + 48 2.6118210 2 142 2.1941563 6 + 49 3.9820355 2 143 4.9323399 6 + 50 3.9820355 2 144 4.9323399 6 + 51 3.9820355 2 145 5.5539738 6 + 52 4.8980093 2 146 8.8438428 6 + 53 4.8980093 2 147 8.8438428 6 + 54 7.1614598 2 148 8.8438428 6 + 55 10.2392172 2 149 12.3870149 6 + 56 10.2392172 2 150 12.3870149 6 + 57 10.2392172 2 151 13.6559247 6 + 58 11.6683618 2 152 22.1009205 6 + 59 11.6683618 2 153 22.1009205 6 + 60 21.7805904 2 154 22.1009205 6 + 61 26.1525016 2 155 30.8056462 6 + 62 26.1525016 2 156 30.8056462 6 + 63 26.1525016 2 157 33.8210279 6 + 64 27.7925448 2 158 0.0954062 7 + 65 27.7925448 2 159 0.7258500 7 + 66 -0.3831734 3 160 1.6719723 7 + 67 -0.0836296 3 161 1.6719723 7 + 68 0.1329762 3 162 2.1941563 7 + 69 0.5044732 3 163 4.9323399 7 + 70 0.5044732 3 164 4.9323399 7 + 71 0.8151120 3 165 5.5539738 7 + 72 1.8736388 3 166 8.8438428 7 + 73 1.8736388 3 167 8.8438428 7 + 74 2.6118210 3 168 8.8438428 7 + 75 3.9820355 3 169 12.3870149 7 + 76 3.9820355 3 170 12.3870149 7 + 77 3.9820355 3 171 13.6559247 7 + 78 4.8980093 3 172 22.1009205 7 + 79 4.8980093 3 173 22.1009205 7 + 80 7.1614598 3 174 22.1009205 7 + 81 10.2392172 3 175 30.8056462 7 + 82 10.2392172 3 176 30.8056462 7 + 83 10.2392172 3 177 33.8210279 7 + 84 11.6683618 3 178 0.5044732 8 + 85 11.6683618 3 179 1.8736388 8 + 86 21.7805904 3 180 3.9820355 8 + 87 26.1525016 3 181 3.9820355 8 + 88 26.1525016 3 182 4.8980093 8 + 89 26.1525016 3 183 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33.7367378028637 98.7035239862052 + -9.916805241411066E-002 8.776196774973932E-002 0.501061480399945 + 0.501061480399967 0.715638610469695 1.84386765613723 + 1.84386765613728 2.47764900234194 3.97130062523483 + 3.97130062523485 3.97130062523486 4.81961394648890 + 4.81961394648891 7.02806440481368 10.2032582834428 + 10.2032582834428 10.2032582834429 11.5632312093711 + 11.5632312093711 21.6889413072277 26.0923924856053 + 26.0923924856053 26.0923924856054 27.7006438369148 + 27.7006438369150 -9.916805241411772E-002 8.776196774974063E-002 + 0.501061480399947 0.501061480399963 0.715638610469712 + 1.84386765613726 1.84386765613727 2.47764900234202 + 3.97130062523483 3.97130062523484 3.97130062523486 + 4.81961394648892 4.81961394648896 7.02806440481376 + 10.2032582834428 10.2032582834428 10.2032582834429 + 11.5632312093711 11.5632312093712 21.6889413072289 + 26.0923924856053 26.0923924856053 26.0923924856054 + 27.7006438369148 27.7006438369149 8.695180595554408E-002 + 0.666034506393114 1.66547656310699 1.66547656310700 + 2.05872246480140 4.89740260054343 4.89740260054345 + 5.39374962192723 8.82616290512722 8.82616290512725 + 8.82616290512727 12.3166948769039 12.3166948769039 + 13.5227806143518 22.0613409841589 22.0613409841589 + 22.0613409841590 30.7294077643791 30.7294077643791 + 33.7367378028637 -9.916805241411472E-002 8.776196774974809E-002 + 0.501061480399964 0.501061480399978 0.715638610469655 + 1.84386765613726 1.84386765613727 2.47764900234188 + 3.97130062523483 3.97130062523484 3.97130062523484 + 4.81961394648892 4.81961394648893 7.02806440481351 + 10.2032582834428 10.2032582834428 10.2032582834429 + 11.5632312093711 11.5632312093711 21.6889413072290 + 26.0923924856053 26.0923924856053 26.0923924856054 + 27.7006438369148 27.7006438369148 8.695180595554464E-002 + 0.666034506393114 1.66547656310699 1.66547656310700 + 2.05872246480140 4.89740260054343 4.89740260054344 + 5.39374962192721 8.82616290512723 8.82616290512725 + 8.82616290512728 12.3166948769039 12.3166948769039 + 13.5227806143518 22.0613409841588 22.0613409841589 + 22.0613409841589 30.7294077643791 30.7294077643791 + 33.7367378028638 8.695180595556384E-002 0.666034506393121 + 1.66547656310699 1.66547656310701 2.05872246480141 + 4.89740260054342 4.89740260054346 5.39374962192728 + 8.82616290512723 8.82616290512723 8.82616290512728 + 12.3166948769039 12.3166948769039 13.5227806143518 + 22.0613409841588 22.0613409841588 22.0613409841589 + 30.7294077643790 30.7294077643792 33.7367378028638 + 0.501061480399952 1.84386765613724 3.97130062523482 + 3.97130062523483 4.81961394648893 10.2032582834429 + 10.2032582834429 11.5632312093711 26.0923924856053 + 26.0923924856054 27.7006438369149 + -1.54258115206805 -0.131991738802947 9.540618797798171E-002 + 9.540618797798592E-002 0.284419945092134 0.725849954908500 + 0.725849954908511 1.67142327345734 1.67197233488097 + 1.67197233488098 1.67197233488098 2.19415633081037 + 2.19415633081042 4.93233987362227 4.93233987362228 + 4.93233987362229 5.55397384168420 5.55397384168425 + 5.80379093631466 8.84384279089853 8.84384279089857 + 8.84384279089858 8.84384279089859 12.3870148548984 + 12.3870148548985 12.3870148548985 13.6559247492047 + 13.6559247492047 19.1022208697899 22.1009204667173 + 22.1009204667173 22.1009204667173 22.1009204667174 + 30.8056462429770 30.8056462429771 30.8056462429771 + 33.8210278583722 33.8210278583723 98.7350348566006 + -0.383173368390923 -8.362955731561258E-002 0.132976180730562 + 0.504473208335388 0.504473208335408 0.815111965665888 + 1.87363880952384 1.87363880952385 2.61182097843885 + 3.98203548671995 3.98203548671997 3.98203548671997 + 4.89800926705518 4.89800926705520 7.16145976122550 + 10.2392172298020 10.2392172298020 10.2392172298021 + 11.6683617801165 11.6683617801165 21.7805904379871 + 26.1525016172291 26.1525016172292 26.1525016172292 + 27.7925448234762 27.7925448234763 -0.383173368390931 + -8.362955731561943E-002 0.132976180730543 0.504473208335393 + 0.504473208335412 0.815111965665845 1.87363880952386 + 1.87363880952387 2.61182097843895 3.98203548671996 + 3.98203548671996 3.98203548671998 4.89800926705519 + 4.89800926705521 7.16145976122562 10.2392172298020 + 10.2392172298020 10.2392172298021 11.6683617801165 + 11.6683617801166 21.7805904379888 26.1525016172292 + 26.1525016172292 26.1525016172292 27.7925448234762 + 27.7925448234763 9.540618797798781E-002 0.725849954908508 + 1.67197233488096 1.67197233488097 2.19415633081037 + 4.93233987362226 4.93233987362228 5.55397384168417 + 8.84384279089850 8.84384279089852 8.84384279089855 + 12.3870148548984 12.3870148548984 13.6559247492046 + 22.1009204667171 22.1009204667172 22.1009204667172 + 30.8056462429770 30.8056462429770 33.8210278583723 + -0.383173368390926 -8.362955731561475E-002 0.132976180730537 + 0.504473208335386 0.504473208335388 0.815111965665807 + 1.87363880952385 1.87363880952386 2.61182097843873 + 3.98203548671995 3.98203548671996 3.98203548671997 + 4.89800926705519 4.89800926705519 7.16145976122545 + 10.2392172298020 10.2392172298020 10.2392172298021 + 11.6683617801164 11.6683617801165 21.7805904379880 + 26.1525016172291 26.1525016172291 26.1525016172292 + 27.7925448234761 27.7925448234762 9.540618797796394E-002 + 0.725849954908496 1.67197233488096 1.67197233488098 + 2.19415633081035 4.93233987362227 4.93233987362228 + 5.55397384168418 8.84384279089851 8.84384279089854 + 8.84384279089857 12.3870148548984 12.3870148548985 + 13.6559247492046 22.1009204667171 22.1009204667171 + 22.1009204667172 30.8056462429770 30.8056462429771 + 33.8210278583723 9.540618797798328E-002 0.725849954908497 + 1.67197233488098 1.67197233488098 2.19415633081040 + 4.93233987362227 4.93233987362229 5.55397384168424 + 8.84384279089851 8.84384279089852 8.84384279089857 + 12.3870148548984 12.3870148548984 13.6559247492046 + 22.1009204667171 22.1009204667171 22.1009204667172 + 30.8056462429770 30.8056462429770 33.8210278583723 + 0.504473208335390 1.87363880952386 3.98203548671995 + 3.98203548671995 4.89800926705521 10.2392172298021 + 10.2392172298021 11.6683617801165 26.1525016172292 + 26.1525016172292 27.7925448234762 + @CHECKOUT-I, Total execution time (CPU/WALL): 8.77/ 139.95 seconds. +--executable xvtran finished with status 0 in 140.00 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185494 + PPPH 1579844 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823724 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37548124 + PPPH1H 1632085 + PPPH2H 405614 + PPHH 17969 + PHPH1P 2412 + PHPH2P 23070 + PHHH1P 113 + PHHH2P 290 + HHHH 4 + + TOTAL 39629681 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372586024025 a.u. + E2(AA) = -0.032409015102 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.081305433724 a.u. + E2(SINGLE) = -0.002989275574 a.u. + E2(TOT) = -0.113714448826 a.u. + Total MP2 energy = -74.489289748425 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 97 16]-0.01015 [ 4 3 117 72]-0.00976 [ 3 2 72 47]-0.00976 +[ 4 2 117 47]-0.00976 [ 4 2 142 15] 0.00885 [ 3 2 94 10] 0.00873 +[ 4 3 162 15] 0.00872 [ 3 2 97 10]-0.00839 [ 3 2 94 16] 0.00839 +[ 4 2 120 47]-0.00760 [ 4 3 120 72]-0.00760 [ 3 2 72 50]-0.00760 +[ 4 2 117 50]-0.00760 [ 3 2 75 47]-0.00760 [ 4 3 117 75]-0.00760 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0681256983. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 15 112] 0.02014 [ 4 1 9 112]-0.01908 [ 3 1 16 66]-0.01757 +[ 3 1 97 40] 0.01744 [ 2 1 97 66] 0.01744 [ 4 1 162 66] 0.01744 +[ 4 1 142 40] 0.01744 [ 3 1 162 112] 0.01744 [ 2 1 142 112] 0.01744 +[ 2 1 16 40] 0.01731 [ 2 1 10 40] 0.01653 [ 4 1 139 40]-0.01653 +[ 2 1 139 112]-0.01653 [ 4 1 159 66]-0.01653 [ 3 1 94 40]-0.01653 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1173751363. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.18/ 15.02 seconds. +--executable xintprc finished with status 0 in 15.16 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.116759582078 a.u. + transposing abij + The total correlation energy is -0.127877861079 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.44124164E-02. + Largest element of DIIS residual : -0.44124164E-02. + transposing abij + The total correlation energy is -0.130334599123 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14258750E-02. + Largest element of DIIS residual : 0.66491805E-03. + transposing abij + The total correlation energy is -0.131170351254 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33000345E-03. + Largest element of DIIS residual : -0.37504543E-03. + transposing abij + The total correlation energy is -0.131264554306 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12728802E-03. + Largest element of DIIS residual : -0.76101791E-04. + transposing abij + The total correlation energy is -0.131278305939 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.37797091E-04. + Largest element of DIIS residual : 0.13095472E-04. + transposing abij + The total correlation energy is -0.131278830245 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.81971598E-05. + Largest element of DIIS residual : -0.60449508E-05. + transposing abij + The total correlation energy is -0.131279393789 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.17174646E-05. + Largest element of DIIS residual : -0.30882830E-06. + transposing abij + The total correlation energy is -0.131279561341 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.20594476E-06. + Largest element of DIIS residual : -0.92252507E-07. + transposing abij + The total correlation energy is -0.131279567271 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.79421265E-07. + Largest element of DIIS residual : -0.47289370E-07. + transposing abij + The total correlation energy is -0.131279570401 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13352781E-07. + Largest element of DIIS residual : -0.99352479E-08. + transposing abij + The total correlation energy is -0.131279572619 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.65032973E-08. + Largest element of DIIS residual : 0.41455771E-08. + transposing abij + The total correlation energy is -0.131279573974 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.74039406E-09. + Largest element of DIIS residual : -0.63397111E-09. + transposing abij + The total correlation energy is -0.131279574349 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.71530032E-09. + Largest element of DIIS residual : -0.25429038E-09. + transposing abij + The total correlation energy is -0.131279574513 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.17903829E-09. + Largest element of DIIS residual : 0.12363390E-09. + transposing abij + The total correlation energy is -0.131279574563 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.61253834E-10. + Largest element of DIIS residual : -0.18773222E-10. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.131279574572 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ]-0.01818 [ 1 5 ] 0.01419 [ 1 11 ] 0.01396 +[ 1 22 ]-0.00314 [ 2 50 ] 0.00159 [ 4 120 ] 0.00159 +[ 3 75 ] 0.00159 [ 4 117 ] 0.00090 [ 3 72 ] 0.00090 +[ 2 47 ] 0.00090 [ 2 43 ]-0.00067 [ 3 68 ]-0.00067 +[ 4 113 ]-0.00067 [ 3 81 ] 0.00053 [ 4 126 ] 0.00053 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0273775024. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01152 [ 4 3 117 72]-0.01152 [ 4 2 117 47]-0.01152 +[ 3 2 97 16]-0.01059 [ 4 2 142 15] 0.00924 [ 4 3 162 15] 0.00911 +[ 3 2 94 10] 0.00908 [ 4 2 120 47]-0.00883 [ 4 3 120 72]-0.00883 +[ 3 2 72 50]-0.00883 [ 3 2 75 47]-0.00883 [ 4 2 117 50]-0.00883 +[ 4 3 117 75]-0.00883 [ 3 2 97 10]-0.00876 [ 3 2 94 16] 0.00876 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0751756726. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ] 0.02129 [ 1 2 ]-0.01782 [ 1 8 ]-0.01232 +[ 1 19 ] 0.00114 [ 1 29 ] 0.00058 [ 1 39 ]-0.00004 +[ 1 9 ]-0.00000 [ 1 11 ] 0.00000 [ 1 10 ] 0.00000 +[ 1 27 ] 0.00000 [ 1 17 ] 0.00000 [ 1 37 ] 0.00000 +[ 1 26 ] 0.00000 [ 1 6 ] 0.00000 [ 1 36 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0304015748. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 9 112]-0.02575 [ 4 1 15 112] 0.02494 [ 2 1 10 40] 0.02231 +[ 4 1 139 40]-0.02230 [ 3 1 94 40]-0.02230 [ 4 1 159 66]-0.02230 +[ 3 1 159 112]-0.02230 [ 2 1 139 112]-0.02230 [ 2 1 94 66]-0.02230 +[ 3 1 10 66]-0.02229 [ 3 1 16 66]-0.02176 [ 3 1 97 40] 0.02160 +[ 4 1 162 66] 0.02160 [ 3 1 162 112] 0.02160 [ 2 1 97 66] 0.02160 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1453593451. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.116759582078 -74.489345606103 DIIS + 1 -0.127877861079 -74.500463885105 DIIS + 2 -0.130334599123 -74.502920623149 DIIS + 3 -0.131170351254 -74.503756375279 DIIS + 4 -0.131264554306 -74.503850578332 DIIS + 5 -0.131278305939 -74.503864329964 DIIS + 6 -0.131278830245 -74.503864854270 DIIS + 7 -0.131279393789 -74.503865417814 DIIS + 8 -0.131279561341 -74.503865585366 DIIS + 9 -0.131279567271 -74.503865591297 DIIS + 10 -0.131279570401 -74.503865594427 DIIS + 11 -0.131279572619 -74.503865596644 DIIS + 12 -0.131279573974 -74.503865597999 DIIS + 13 -0.131279574349 -74.503865598375 DIIS + 14 -0.131279574513 -74.503865598538 DIIS + 15 -0.131279574572 -74.503865598598 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.37258602402538 a.u. + The correlation energy is -0.13127957457215 a.u. + The total energy is -74.50386559859753 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 563.39/ 575.71 seconds. +--executable xvcc finished with status 0 in 575.78 seconds (walltime). + The final electronic energy is -74.503865598597528 a.u. + This computation required 785.69 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 10:54:42 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aV6Z-MOLP_CCSDpT.txt b/O+/NR/FC/CFOUR-CFOUR/aV6Z-MOLP_CCSDpT.txt new file mode 100644 index 0000000..ea9b25c --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aV6Z-MOLP_CCSDpT.txt @@ -0,0 +1,1625 @@ +Starting run at: Mon Mar 25 10:23:32 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra102 + Mon Mar 25 10:23:33 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-MOLP + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 3.48 seconds. +--executable xjoda finished with status 0 in 3.51 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.550000000000000E-006 -1.260000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.311000000000000E-005 -9.770000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266700000000000E-004 -5.148000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563700000000000E-004 -2.169600000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916200000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119778000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238766000000000E-002 -7.533130000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285977000000000E-002 -1.978897000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583810000000 -4.606288000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893490000000 -0.137542160000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426110000000 -0.105119480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049107000000000E-002 0.144771430000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680700000000000E-004 0.441463360000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.365800000000000 1.057150000000000E-003 0.444681450000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.157000000000000 -9.721000000000000E-005 0.128242590000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.935000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 525.600000000000 1.666400000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.600000000000 1.433360000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 40.3400000000000 7.547620000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.1800000000000 2.859456000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.24500000000000 8.438858000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.73200000000000 0.187483420000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.22700000000000 0.297905790000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.549200000000000 0.338557550000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260930000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 482406 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119751 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366886 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122387 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091430. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 48.53/ 49.30 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 48.69/ 50.10 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 50.14 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.177609008322975 0.9132481824D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.114736404763704 0.9055030891D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.119460527598690 0.1833334003D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.344040254968746 0.8522170903D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.370525525438822 0.2362552363D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.372529595294480 0.4180714751D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.372584120952823 0.5255980338D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.372585588248512 0.1289510157D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.372586022190319 0.4616564784D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.372586024021913 0.4979847082D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.372586024025594 0.1335453798D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.372586024025622 0.1792297375D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.372586024025608 0.1084923366D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 14 -74.372586024025566 0.7318428918D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.372586024025381 0.5606515252D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4115055953 -582.6366879257 Ag Ag (1) + 2 2 -2.0585097062 -56.0148968474 Ag Ag (1) + 3 41 -1.3269139749 -36.1071649100 T1u B2u (2) + 4 113 -1.3269139749 -36.1071649100 T1u B1u (5) + 5 67 -1.3269139749 -36.1071649100 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1449285304 -3.9437058050 Ag Ag (1) + 7 68 -0.0991680524 -2.6984998953 T1u B3u (3) + 8 114 -0.0991680524 -2.6984998953 T1u B1u (5) + 9 42 -0.0991680524 -2.6984998953 T1u B2u (2) + 10 4 0.0869518060 2.3660789292 Hg Ag (1) + 11 93 0.0869518060 2.3660789292 Hg B1g (4) + 12 139 0.0869518060 2.3660789292 Hg B3g (6) + 13 5 0.0869518060 2.3660789292 Hg Ag (1) + 14 159 0.0869518060 2.3660789292 Hg B2g (7) + 15 43 0.0877619677 2.3881245524 T1u B2u (2) + 16 69 0.0877619677 2.3881245524 T1u B3u (3) + 17 115 0.0877619677 2.3881245524 T1u B1u (5) + 18 6 0.2485826430 6.7642776049 Ag Ag (1) + 19 44 0.5010614804 13.6345760501 u B2u (2) + 20 70 0.5010614804 13.6345760501 u B3u (3) + 21 179 0.5010614804 13.6345760501 u Au (8) + 22 71 0.5010614804 13.6345760501 u B3u (3) + 23 116 0.5010614804 13.6345760501 u B1u (5) + 24 45 0.5010614804 13.6345760501 u B2u (2) + 25 117 0.5010614804 13.6345760501 u B1u (5) + 26 7 0.6660345064 18.1237203111 Hg Ag (1) + 27 140 0.6660345064 18.1237203111 Hg B3g (6) + 28 94 0.6660345064 18.1237203111 Hg B1g (4) + 29 160 0.6660345064 18.1237203111 Hg B2g (7) + 30 8 0.6660345064 18.1237203111 Hg Ag (1) + 31 118 0.7156386105 19.4735166053 T1u B1u (5) + 32 46 0.7156386105 19.4735166053 T1u B2u (2) + 33 72 0.7156386105 19.4735166053 T1u B3u (3) + 34 9 1.5873932645 43.1951667270 Ag Ag (1) + 35 141 1.6654765631 45.3199213024 g B3g (6) + 36 161 1.6654765631 45.3199213024 g B2g (7) + 37 10 1.6654765631 45.3199213024 g Ag (1) + 38 95 1.6654765631 45.3199213024 g B1g (4) + 39 11 1.6654765631 45.3199213024 g Ag (1) + 40 12 1.6654765631 45.3199213024 g Ag (1) + 41 142 1.6654765631 45.3199213024 g B3g (6) + 42 96 1.6654765631 45.3199213024 g B1g (4) + 43 162 1.6654765631 45.3199213024 g B2g (7) + 44 47 1.8438676561 50.1741897300 u B2u (2) + 45 180 1.8438676561 50.1741897300 u Au (8) + 46 73 1.8438676561 50.1741897300 u B3u (3) + 47 119 1.8438676561 50.1741897300 u B1u (5) + 48 74 1.8438676561 50.1741897300 u B3u (3) + 49 120 1.8438676561 50.1741897300 u B1u (5) + 50 48 1.8438676561 50.1741897300 u B2u (2) + 51 13 2.0587224648 56.0206863039 Hg Ag (1) + 52 143 2.0587224648 56.0206863039 Hg B3g (6) + 53 97 2.0587224648 56.0206863039 Hg B1g (4) + 54 163 2.0587224648 56.0206863039 Hg B2g (7) + 55 14 2.0587224648 56.0206863039 Hg Ag (1) + 56 121 2.4776490023 67.4202569334 T1u B1u (5) + 57 49 2.4776490023 67.4202569334 T1u B2u (2) + 58 75 2.4776490023 67.4202569334 T1u B3u (3) + 59 181 3.9713006252 108.0645839099 Au (8) + 60 50 3.9713006252 108.0645839099 B2u (2) + 61 122 3.9713006252 108.0645839099 B1u (5) + 62 182 3.9713006252 108.0645839099 Au (8) + 63 76 3.9713006252 108.0645839099 B3u (3) + 64 123 3.9713006252 108.0645839099 B1u (5) + 65 124 3.9713006252 108.0645839099 B1u (5) + 66 77 3.9713006252 108.0645839099 B3u (3) + 67 51 3.9713006252 108.0645839099 B2u (2) + 68 52 3.9713006252 108.0645839099 B2u (2) + 69 78 3.9713006252 108.0645839099 B3u (3) + 70 53 4.8196139465 131.1483629379 u B2u (2) + 71 54 4.8196139465 131.1483629379 u B2u (2) + 72 125 4.8196139465 131.1483629379 u B1u (5) + 73 79 4.8196139465 131.1483629379 u B3u (3) + 74 183 4.8196139465 131.1483629379 u Au (8) + 75 126 4.8196139465 131.1483629379 u B1u (5) + 76 80 4.8196139465 131.1483629379 u B3u (3) + 77 15 4.8974026005 133.2650998275 g Ag (1) + 78 164 4.8974026005 133.2650998275 g B2g (7) + 79 16 4.8974026005 133.2650998275 g Ag (1) + 80 98 4.8974026005 133.2650998275 g B1g (4) + 81 144 4.8974026005 133.2650998275 g B3g (6) + 82 17 4.8974026005 133.2650998275 g Ag (1) + 83 145 4.8974026005 133.2650998275 g B3g (6) + 84 99 4.8974026005 133.2650998275 g B1g (4) + 85 165 4.8974026005 133.2650998275 g B2g (7) + 86 146 5.3937496219 146.7713889259 Hg B3g (6) + 87 100 5.3937496219 146.7713889259 Hg B1g (4) + 88 18 5.3937496219 146.7713889259 Hg Ag (1) + 89 166 5.3937496219 146.7713889259 Hg B2g (7) + 90 19 5.3937496219 146.7713889259 Hg Ag (1) + 91 20 5.6897138371 154.8249846584 Ag Ag (1) + 92 127 7.0280644048 191.2433550793 T1u B1u (5) + 93 55 7.0280644048 191.2433550793 T1u B2u (2) + 94 81 7.0280644048 191.2433550793 T1u B3u (3) + 95 101 8.8261629051 240.1721027623 XXXX XXXX (4) + 96 167 8.8261629051 240.1721027623 XXXX XXXX (7) + 97 147 8.8261629051 240.1721027623 XXXX XXXX (6) + 98 168 8.8261629051 240.1721027623 XXXX XXXX (7) + 99 102 8.8261629051 240.1721027623 XXXX XXXX (4) + 100 21 8.8261629051 240.1721027623 XXXX XXXX (1) + 101 148 8.8261629051 240.1721027623 XXXX XXXX (6) + 102 103 8.8261629051 240.1721027623 XXXX XXXX (4) + 103 169 8.8261629051 240.1721027623 XXXX XXXX (7) + 104 149 8.8261629051 240.1721027623 XXXX XXXX (6) + 105 22 8.8261629051 240.1721027623 XXXX XXXX (1) + 106 23 8.8261629051 240.1721027623 XXXX XXXX (1) + 107 24 8.8261629051 240.1721027623 XXXX XXXX (1) + 108 56 10.2032582834 277.6447730800 B2u (2) + 109 82 10.2032582834 277.6447730800 B3u (3) + 110 57 10.2032582834 277.6447730800 B2u (2) + 111 128 10.2032582834 277.6447730800 B1u (5) + 112 129 10.2032582834 277.6447730800 B1u (5) + 113 83 10.2032582834 277.6447730800 B3u (3) + 114 184 10.2032582834 277.6447730800 Au (8) + 115 185 10.2032582834 277.6447730800 Au (8) + 116 58 10.2032582834 277.6447730800 B2u (2) + 117 84 10.2032582834 277.6447730800 B3u (3) + 118 130 10.2032582834 277.6447730800 B1u (5) + 119 131 11.5632312094 314.6515177810 u B1u (5) + 120 85 11.5632312094 314.6515177810 u B3u (3) + 121 59 11.5632312094 314.6515177810 u B2u (2) + 122 186 11.5632312094 314.6515177810 u Au (8) + 123 60 11.5632312094 314.6515177810 u B2u (2) + 124 132 11.5632312094 314.6515177810 u B1u (5) + 125 86 11.5632312094 314.6515177810 u B3u (3) + 126 104 12.3166948769 335.1543065162 g B1g (4) + 127 25 12.3166948769 335.1543065162 g Ag (1) + 128 170 12.3166948769 335.1543065162 g B2g (7) + 129 150 12.3166948769 335.1543065162 g B3g (6) + 130 105 12.3166948769 335.1543065162 g B1g (4) + 131 26 12.3166948769 335.1543065162 g Ag (1) + 132 171 12.3166948769 335.1543065162 g B2g (7) + 133 151 12.3166948769 335.1543065162 g B3g (6) + 134 27 12.3166948769 335.1543065162 g Ag (1) + 135 152 13.5227806144 367.9735679312 Hg B3g (6) + 136 106 13.5227806144 367.9735679312 Hg B1g (4) + 137 172 13.5227806144 367.9735679312 Hg B2g (7) + 138 28 13.5227806144 367.9735679312 Hg Ag (1) + 139 29 13.5227806144 367.9735679312 Hg Ag (1) + 140 30 19.0114983758 517.3291713119 Ag Ag (1) + 141 61 21.6889413072 590.1860974511 T1u B2u (2) + 142 87 21.6889413072 590.1860974511 T1u B3u (3) + 143 133 21.6889413072 590.1860974511 T1u B1u (5) + 144 173 22.0613409842 600.3196078381 XXXX XXXX (7) + 145 153 22.0613409842 600.3196078381 XXXX XXXX (6) + 146 174 22.0613409842 600.3196078381 XXXX XXXX (7) + 147 154 22.0613409842 600.3196078381 XXXX XXXX (6) + 148 107 22.0613409842 600.3196078381 XXXX XXXX (4) + 149 108 22.0613409842 600.3196078381 XXXX XXXX (4) + 150 155 22.0613409842 600.3196078381 XXXX XXXX (6) + 151 175 22.0613409842 600.3196078381 XXXX XXXX (7) + 152 31 22.0613409842 600.3196078381 XXXX XXXX (1) + 153 109 22.0613409842 600.3196078381 XXXX XXXX (4) + 154 32 22.0613409842 600.3196078381 XXXX XXXX (1) + 155 33 22.0613409842 600.3196078381 XXXX XXXX (1) + 156 34 22.0613409842 600.3196078381 XXXX XXXX (1) + 157 88 26.0923924856 710.0100957491 B2u (3) + 158 62 26.0923924856 710.0100957491 B3u (2) + 159 134 26.0923924856 710.0100957491 B1u (5) + 160 89 26.0923924856 710.0100957491 B3u (3) + 161 135 26.0923924856 710.0100957491 B1u (5) + 162 63 26.0923924856 710.0100957491 B2u (2) + 163 187 26.0923924856 710.0100957491 Au (8) + 164 90 26.0923924856 710.0100957491 B3u (3) + 165 64 26.0923924856 710.0100957491 B2u (2) + 166 136 26.0923924856 710.0100957491 B1u (5) + 167 188 26.0923924856 710.0100957491 Au (8) + 168 137 27.7006438369 753.7728398731 u B1u (5) + 169 138 27.7006438369 753.7728398731 u B1u (5) + 170 65 27.7006438369 753.7728398731 u B2u (2) + 171 91 27.7006438369 753.7728398731 u B3u (3) + 172 189 27.7006438369 753.7728398731 u Au (8) + 173 92 27.7006438369 753.7728398731 u B3u (3) + 174 66 27.7006438369 753.7728398731 u B2u (2) + 175 176 30.7294077644 836.1896963315 g B2g (7) + 176 156 30.7294077644 836.1896963315 g B3g (6) + 177 110 30.7294077644 836.1896963315 g B1g (4) + 178 35 30.7294077644 836.1896963315 g Ag (1) + 179 111 30.7294077644 836.1896963315 g B1g (4) + 180 157 30.7294077644 836.1896963315 g B3g (6) + 181 177 30.7294077644 836.1896963315 g B2g (7) + 182 36 30.7294077644 836.1896963315 g Ag (1) + 183 37 30.7294077644 836.1896963315 g Ag (1) + 184 38 33.7367378029 918.0233070190 Hg Ag (1) + 185 112 33.7367378029 918.0233070190 Hg B1g (4) + 186 39 33.7367378029 918.0233070190 Hg Ag (1) + 187 158 33.7367378029 918.0233070190 Hg B3g (6) + 188 178 33.7367378029 918.0233070190 Hg B2g (7) + 189 40 98.7035239862 2685.8594341197 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2815205441 -579.0996148595 Ag Ag (1) + 2 2 -1.5425811521 -41.9757671545 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 67 -0.3831733684 -10.4266774360 T1u B3u (3) + 4 113 -0.3831733684 -10.4266774360 T1u B1u (5) + 5 41 -0.3831733684 -10.4266774360 T1u B2u (2) + 6 3 -0.1319917388 -3.5916778102 Ag Ag (1) + 7 68 -0.0836295573 -2.2756759477 T1u B3u (3) + 8 114 -0.0836295573 -2.2756759477 T1u B1u (5) + 9 42 -0.0836295573 -2.2756759477 T1u B2u (2) + 10 139 0.0954061880 2.5961343598 Hg B3g (6) + 11 4 0.0954061880 2.5961343598 Hg Ag (1) + 12 159 0.0954061880 2.5961343598 Hg B2g (7) + 13 5 0.0954061880 2.5961343598 Hg Ag (1) + 14 93 0.0954061880 2.5961343598 Hg B1g (4) + 15 115 0.1329761807 3.6184658369 T1u B1u (5) + 16 69 0.1329761807 3.6184658369 T1u B3u (3) + 17 43 0.1329761807 3.6184658369 T1u B2u (2) + 18 6 0.2844199451 7.7394601725 Ag Ag (1) + 19 116 0.5044732083 13.7274138870 u B1u (5) + 20 117 0.5044732083 13.7274138870 u B1u (5) + 21 44 0.5044732083 13.7274138870 u B2u (2) + 22 179 0.5044732083 13.7274138870 u Au (8) + 23 70 0.5044732083 13.7274138870 u B3u (3) + 24 45 0.5044732083 13.7274138870 u B2u (2) + 25 71 0.5044732083 13.7274138870 u B3u (3) + 26 140 0.7258499549 19.7513814139 Hg B3g (6) + 27 160 0.7258499549 19.7513814139 Hg B2g (7) + 28 7 0.7258499549 19.7513814139 Hg Ag (1) + 29 94 0.7258499549 19.7513814139 Hg B1g (4) + 30 8 0.7258499549 19.7513814139 Hg Ag (1) + 31 118 0.8151119657 22.1803242117 T1u B1u (5) + 32 72 0.8151119657 22.1803242117 T1u B3u (3) + 33 46 0.8151119657 22.1803242117 T1u B2u (2) + 34 9 1.6714232735 45.4817395177 Ag Ag (1) + 35 95 1.6719723349 45.4966802386 g B1g (4) + 36 141 1.6719723349 45.4966802386 g B3g (6) + 37 96 1.6719723349 45.4966802386 g B1g (4) + 38 10 1.6719723349 45.4966802386 g Ag (1) + 39 11 1.6719723349 45.4966802386 g Ag (1) + 40 161 1.6719723349 45.4966802386 g B2g (7) + 41 142 1.6719723349 45.4966802386 g B3g (6) + 42 12 1.6719723349 45.4966802386 g Ag (1) + 43 162 1.6719723349 45.4966802386 g B2g (7) + 44 47 1.8736388095 50.9843039991 u B2u (2) + 45 119 1.8736388095 50.9843039991 u B1u (5) + 46 48 1.8736388095 50.9843039991 u B2u (2) + 47 180 1.8736388095 50.9843039991 u Au (8) + 48 120 1.8736388095 50.9843039991 u B1u (5) + 49 73 1.8736388095 50.9843039991 u B3u (3) + 50 74 1.8736388095 50.9843039991 u B3u (3) + 51 143 2.1941563308 59.7060291572 Hg B3g (6) + 52 97 2.1941563308 59.7060291572 Hg B1g (4) + 53 13 2.1941563308 59.7060291572 Hg Ag (1) + 54 163 2.1941563308 59.7060291572 Hg B2g (7) + 55 14 2.1941563308 59.7060291572 Hg Ag (1) + 56 121 2.6118209784 71.0712620165 T1u B1u (5) + 57 49 2.6118209784 71.0712620165 T1u B2u (2) + 58 75 2.6118209784 71.0712620165 T1u B3u (3) + 59 181 3.9820354867 108.3566943415 Au (8) + 60 122 3.9820354867 108.3566943415 B1u (5) + 61 182 3.9820354867 108.3566943415 Au (8) + 62 50 3.9820354867 108.3566943415 B2u (2) + 63 123 3.9820354867 108.3566943415 B1u (5) + 64 76 3.9820354867 108.3566943415 B3u (3) + 65 77 3.9820354867 108.3566943415 B3u (3) + 66 124 3.9820354867 108.3566943415 B2u (5) + 67 51 3.9820354867 108.3566943415 B1u (2) + 68 52 3.9820354867 108.3566943415 B2u (2) + 69 78 3.9820354867 108.3566943415 B3u (3) + 70 53 4.8980092671 133.2816080626 u B2u (2) + 71 79 4.8980092671 133.2816080626 u B3u (3) + 72 125 4.8980092671 133.2816080626 u B1u (5) + 73 126 4.8980092671 133.2816080626 u B1u (5) + 74 54 4.8980092671 133.2816080626 u B2u (2) + 75 80 4.8980092671 133.2816080626 u B3u (3) + 76 183 4.8980092671 133.2816080626 u Au (8) + 77 98 4.9323398736 134.2157913602 g B1g (4) + 78 164 4.9323398736 134.2157913602 g B2g (7) + 79 15 4.9323398736 134.2157913602 g Ag (1) + 80 144 4.9323398736 134.2157913602 g B3g (6) + 81 145 4.9323398736 134.2157913602 g Ag (6) + 82 16 4.9323398736 134.2157913602 g B3g (1) + 83 99 4.9323398736 134.2157913602 g B1g (4) + 84 17 4.9323398736 134.2157913602 g Ag (1) + 85 165 4.9323398736 134.2157913602 g B2g (7) + 86 100 5.5539738417 151.1313115996 Hg B1g (4) + 87 146 5.5539738417 151.1313115996 Hg B3g (6) + 88 18 5.5539738417 151.1313115996 Hg Ag (1) + 89 166 5.5539738417 151.1313115996 Hg B2g (7) + 90 19 5.5539738417 151.1313115996 Hg Ag (1) + 91 20 5.8037909363 157.9291803415 Ag Ag (1) + 92 127 7.1614597612 194.8732272664 T1u B1u (5) + 93 55 7.1614597612 194.8732272664 T1u B2u (2) + 94 81 7.1614597612 194.8732272664 T1u B3u (3) + 95 101 8.8438427909 240.6531969125 XXXX XXXX (4) + 96 167 8.8438427909 240.6531969125 XXXX XXXX (7) + 97 147 8.8438427909 240.6531969125 XXXX XXXX (6) + 98 168 8.8438427909 240.6531969125 XXXX XXXX (7) + 99 102 8.8438427909 240.6531969125 XXXX XXXX (4) + 100 21 8.8438427909 240.6531969125 XXXX XXXX (1) + 101 148 8.8438427909 240.6531969125 XXXX XXXX (6) + 102 103 8.8438427909 240.6531969125 XXXX XXXX (4) + 103 149 8.8438427909 240.6531969125 XXXX XXXX (6) + 104 169 8.8438427909 240.6531969125 XXXX XXXX (7) + 105 22 8.8438427909 240.6531969125 XXXX XXXX (1) + 106 23 8.8438427909 240.6531969125 XXXX XXXX (1) + 107 24 8.8438427909 240.6531969125 XXXX XXXX (1) + 108 56 10.2392172298 278.6232657560 B2u (2) + 109 82 10.2392172298 278.6232657560 B3u (3) + 110 128 10.2392172298 278.6232657560 B1u (5) + 111 129 10.2392172298 278.6232657560 B1u (5) + 112 57 10.2392172298 278.6232657560 B2u (2) + 113 83 10.2392172298 278.6232657560 B3u (3) + 114 184 10.2392172298 278.6232657560 Au (8) + 115 185 10.2392172298 278.6232657560 Au (8) + 116 58 10.2392172298 278.6232657560 B2u (2) + 117 84 10.2392172298 278.6232657560 B3u (3) + 118 130 10.2392172298 278.6232657560 B1u (5) + 119 131 11.6683617801 317.5122660487 u B1u (5) + 120 59 11.6683617801 317.5122660487 u B2u (2) + 121 85 11.6683617801 317.5122660487 u B3u (3) + 122 186 11.6683617801 317.5122660487 u Au (8) + 123 132 11.6683617801 317.5122660487 u B1u (5) + 124 60 11.6683617801 317.5122660487 u B2u (2) + 125 86 11.6683617801 317.5122660487 u B3u (3) + 126 25 12.3870148549 337.0678103981 g Ag (1) + 127 150 12.3870148549 337.0678103981 g B3g (6) + 128 170 12.3870148549 337.0678103981 g B2g (7) + 129 104 12.3870148549 337.0678103981 g B1g (4) + 130 105 12.3870148549 337.0678103981 g B1g (4) + 131 171 12.3870148549 337.0678103981 g B2g (7) + 132 26 12.3870148549 337.0678103981 g Ag (1) + 133 27 12.3870148549 337.0678103981 g Ag (1) + 134 151 12.3870148549 337.0678103981 g B3g (6) + 135 152 13.6559247492 371.5966040322 Hg B3g (6) + 136 106 13.6559247492 371.5966040322 Hg B1g (4) + 137 172 13.6559247492 371.5966040322 Hg B2g (7) + 138 28 13.6559247492 371.5966040322 Hg Ag (1) + 139 29 13.6559247492 371.5966040322 Hg Ag (1) + 140 30 19.1022208698 519.7978558793 Ag Ag (1) + 141 61 21.7805904380 592.6799970864 T1u B2u (2) + 142 133 21.7805904380 592.6799970865 T1u B1u (5) + 143 87 21.7805904380 592.6799970865 T1u B3u (3) + 144 173 22.1009204667 601.3966203127 XXXX XXXX (7) + 145 153 22.1009204667 601.3966203127 XXXX XXXX (6) + 146 174 22.1009204667 601.3966203127 XXXX XXXX (7) + 147 154 22.1009204667 601.3966203127 XXXX XXXX (6) + 148 107 22.1009204667 601.3966203127 XXXX XXXX (4) + 149 108 22.1009204667 601.3966203127 XXXX XXXX (4) + 150 155 22.1009204667 601.3966203127 XXXX XXXX (6) + 151 175 22.1009204667 601.3966203127 XXXX XXXX (7) + 152 109 22.1009204667 601.3966203127 XXXX XXXX (4) + 153 31 22.1009204667 601.3966203128 XXXX XXXX (1) + 154 32 22.1009204667 601.3966203128 XXXX XXXX (1) + 155 33 22.1009204667 601.3966203128 XXXX XXXX (1) + 156 34 22.1009204667 601.3966203128 XXXX XXXX (1) + 157 62 26.1525016172 711.6457483755 B2u (2) + 158 134 26.1525016172 711.6457483755 B1u (5) + 159 135 26.1525016172 711.6457483755 B1u (5) + 160 88 26.1525016172 711.6457483755 B3u (3) + 161 63 26.1525016172 711.6457483755 B2u (2) + 162 89 26.1525016172 711.6457483755 B3u (3) + 163 187 26.1525016172 711.6457483755 Au (8) + 164 90 26.1525016172 711.6457483755 B3u (3) + 165 136 26.1525016172 711.6457483755 B1u (5) + 166 64 26.1525016172 711.6457483755 B2u (2) + 167 188 26.1525016172 711.6457483755 Au (8) + 168 137 27.7925448235 756.2735928533 u B1u (5) + 169 65 27.7925448235 756.2735928533 u B2u (2) + 170 91 27.7925448235 756.2735928533 u B3u (3) + 171 138 27.7925448235 756.2735928533 u B1u (5) + 172 189 27.7925448235 756.2735928533 u Au (8) + 173 92 27.7925448235 756.2735928533 u B3u (3) + 174 66 27.7925448235 756.2735928533 u B2u (2) + 175 176 30.8056462430 838.2642508024 g B2g (7) + 176 156 30.8056462430 838.2642508024 g B3g (6) + 177 110 30.8056462430 838.2642508024 g B1g (4) + 178 177 30.8056462430 838.2642508024 g B2g (7) + 179 35 30.8056462430 838.2642508024 g Ag (1) + 180 111 30.8056462430 838.2642508024 g B1g (4) + 181 157 30.8056462430 838.2642508024 g B3g (6) + 182 36 30.8056462430 838.2642508024 g Ag (1) + 183 37 30.8056462430 838.2642508024 g Ag (1) + 184 38 33.8210278584 920.3169560362 Hg Ag (1) + 185 112 33.8210278584 920.3169560362 Hg Ag (4) + 186 39 33.8210278584 920.3169560362 Hg B1g (1) + 187 178 33.8210278584 920.3169560362 Hg B2g (7) + 188 158 33.8210278584 920.3169560362 Hg B3g (6) + 189 40 98.7350348566 2686.7168884953 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 8.58/ 4.51 seconds. +--executable xvscf finished with status 0 in 4.55 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482406 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366886 AO integrals were read. + 2640591 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281181 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119751 AO integrals were read. + 4892090 MO integrals (Spin case AAAA) were written to HF2AA. + 4892091 MO integrals (Spin case BBBB) were written to HF2BB. + 9768945 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122387 AO integrals were read. + 11732448 MO integrals (Spin case AAAA) were written to HF2AA. + 11732448 MO integrals (Spin case BBBB) were written to HF2BB. + 23464896 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0585097 1 95 1.6654766 4 + 2 -1.3269140 2 96 1.6654766 4 + 3 -1.3269140 3 97 2.0587225 4 + 4 -1.3269140 5 98 4.8974026 4 + 5 -0.1449285 1 99 4.8974026 4 + 6 0.0869518 1 100 5.3937496 4 + 7 0.0869518 1 101 8.8261629 4 + 8 0.2485826 1 102 8.8261629 4 + 9 0.6660345 1 103 8.8261629 4 + 10 0.6660345 1 104 12.3166949 4 + 11 1.5873933 1 105 12.3166949 4 + 12 1.6654766 1 106 13.5227806 4 + 13 1.6654766 1 107 22.0613410 4 + 14 1.6654766 1 108 22.0613410 4 + 15 2.0587225 1 109 22.0613410 4 + 16 2.0587225 1 110 30.7294078 4 + 17 4.8974026 1 111 30.7294078 4 + 18 4.8974026 1 112 33.7367378 4 + 19 4.8974026 1 113 -0.0991681 5 + 20 5.3937496 1 114 0.0877620 5 + 21 5.3937496 1 115 0.5010615 5 + 22 5.6897138 1 116 0.5010615 5 + 23 8.8261629 1 117 0.7156386 5 + 24 8.8261629 1 118 1.8438677 5 + 25 8.8261629 1 119 1.8438677 5 + 26 8.8261629 1 120 2.4776490 5 + 27 12.3166949 1 121 3.9713006 5 + 28 12.3166949 1 122 3.9713006 5 + 29 12.3166949 1 123 3.9713006 5 + 30 13.5227806 1 124 4.8196139 5 + 31 13.5227806 1 125 4.8196139 5 + 32 19.0114984 1 126 7.0280644 5 + 33 22.0613410 1 127 10.2032583 5 + 34 22.0613410 1 128 10.2032583 5 + 35 22.0613410 1 129 10.2032583 5 + 36 22.0613410 1 130 11.5632312 5 + 37 30.7294078 1 131 11.5632312 5 + 38 30.7294078 1 132 21.6889413 5 + 39 30.7294078 1 133 26.0923925 5 + 40 33.7367378 1 134 26.0923925 5 + 41 33.7367378 1 135 26.0923925 5 + 42 98.7035240 1 136 27.7006438 5 + 43 -0.0991681 2 137 27.7006438 5 + 44 0.0877620 2 138 0.0869518 6 + 45 0.5010615 2 139 0.6660345 6 + 46 0.5010615 2 140 1.6654766 6 + 47 0.7156386 2 141 1.6654766 6 + 48 1.8438677 2 142 2.0587225 6 + 49 1.8438677 2 143 4.8974026 6 + 50 2.4776490 2 144 4.8974026 6 + 51 3.9713006 2 145 5.3937496 6 + 52 3.9713006 2 146 8.8261629 6 + 53 3.9713006 2 147 8.8261629 6 + 54 4.8196139 2 148 8.8261629 6 + 55 4.8196139 2 149 12.3166949 6 + 56 7.0280644 2 150 12.3166949 6 + 57 10.2032583 2 151 13.5227806 6 + 58 10.2032583 2 152 22.0613410 6 + 59 10.2032583 2 153 22.0613410 6 + 60 11.5632312 2 154 22.0613410 6 + 61 11.5632312 2 155 30.7294078 6 + 62 21.6889413 2 156 30.7294078 6 + 63 26.0923925 2 157 33.7367378 6 + 64 26.0923925 2 158 0.0869518 7 + 65 26.0923925 2 159 0.6660345 7 + 66 27.7006438 2 160 1.6654766 7 + 67 27.7006438 2 161 1.6654766 7 + 68 -0.0991681 3 162 2.0587225 7 + 69 0.0877620 3 163 4.8974026 7 + 70 0.5010615 3 164 4.8974026 7 + 71 0.5010615 3 165 5.3937496 7 + 72 0.7156386 3 166 8.8261629 7 + 73 1.8438677 3 167 8.8261629 7 + 74 1.8438677 3 168 8.8261629 7 + 75 2.4776490 3 169 12.3166949 7 + 76 3.9713006 3 170 12.3166949 7 + 77 3.9713006 3 171 13.5227806 7 + 78 3.9713006 3 172 22.0613410 7 + 79 4.8196139 3 173 22.0613410 7 + 80 4.8196139 3 174 22.0613410 7 + 81 7.0280644 3 175 30.7294078 7 + 82 10.2032583 3 176 30.7294078 7 + 83 10.2032583 3 177 33.7367378 7 + 84 10.2032583 3 178 0.5010615 8 + 85 11.5632312 3 179 1.8438677 8 + 86 11.5632312 3 180 3.9713006 8 + 87 21.6889413 3 181 3.9713006 8 + 88 26.0923925 3 182 4.8196139 8 + 89 26.0923925 3 183 10.2032583 8 + 90 26.0923925 3 184 10.2032583 8 + 91 27.7006438 3 185 11.5632312 8 + 92 27.7006438 3 186 26.0923925 8 + 93 0.0869518 4 187 26.0923925 8 + 94 0.6660345 4 188 27.7006438 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5425812 1 95 1.6719723 4 + 2 -0.1319917 1 96 2.1941563 4 + 3 0.0954062 1 97 4.9323399 4 + 4 0.0954062 1 98 4.9323399 4 + 5 0.2844199 1 99 5.5539738 4 + 6 0.7258500 1 100 8.8438428 4 + 7 0.7258500 1 101 8.8438428 4 + 8 1.6714233 1 102 8.8438428 4 + 9 1.6719723 1 103 12.3870149 4 + 10 1.6719723 1 104 12.3870149 4 + 11 1.6719723 1 105 13.6559247 4 + 12 2.1941563 1 106 22.1009205 4 + 13 2.1941563 1 107 22.1009205 4 + 14 4.9323399 1 108 22.1009205 4 + 15 4.9323399 1 109 30.8056462 4 + 16 4.9323399 1 110 30.8056462 4 + 17 5.5539738 1 111 33.8210279 4 + 18 5.5539738 1 112 -0.3831734 5 + 19 5.8037909 1 113 -0.0836296 5 + 20 8.8438428 1 114 0.1329762 5 + 21 8.8438428 1 115 0.5044732 5 + 22 8.8438428 1 116 0.5044732 5 + 23 8.8438428 1 117 0.8151120 5 + 24 12.3870149 1 118 1.8736388 5 + 25 12.3870149 1 119 1.8736388 5 + 26 12.3870149 1 120 2.6118210 5 + 27 13.6559247 1 121 3.9820355 5 + 28 13.6559247 1 122 3.9820355 5 + 29 19.1022209 1 123 3.9820355 5 + 30 22.1009205 1 124 4.8980093 5 + 31 22.1009205 1 125 4.8980093 5 + 32 22.1009205 1 126 7.1614598 5 + 33 22.1009205 1 127 10.2392172 5 + 34 30.8056462 1 128 10.2392172 5 + 35 30.8056462 1 129 10.2392172 5 + 36 30.8056462 1 130 11.6683618 5 + 37 33.8210279 1 131 11.6683618 5 + 38 33.8210279 1 132 21.7805904 5 + 39 98.7350349 1 133 26.1525016 5 + 40 -0.3831734 2 134 26.1525016 5 + 41 -0.0836296 2 135 26.1525016 5 + 42 0.1329762 2 136 27.7925448 5 + 43 0.5044732 2 137 27.7925448 5 + 44 0.5044732 2 138 0.0954062 6 + 45 0.8151120 2 139 0.7258500 6 + 46 1.8736388 2 140 1.6719723 6 + 47 1.8736388 2 141 1.6719723 6 + 48 2.6118210 2 142 2.1941563 6 + 49 3.9820355 2 143 4.9323399 6 + 50 3.9820355 2 144 4.9323399 6 + 51 3.9820355 2 145 5.5539738 6 + 52 4.8980093 2 146 8.8438428 6 + 53 4.8980093 2 147 8.8438428 6 + 54 7.1614598 2 148 8.8438428 6 + 55 10.2392172 2 149 12.3870149 6 + 56 10.2392172 2 150 12.3870149 6 + 57 10.2392172 2 151 13.6559247 6 + 58 11.6683618 2 152 22.1009205 6 + 59 11.6683618 2 153 22.1009205 6 + 60 21.7805904 2 154 22.1009205 6 + 61 26.1525016 2 155 30.8056462 6 + 62 26.1525016 2 156 30.8056462 6 + 63 26.1525016 2 157 33.8210279 6 + 64 27.7925448 2 158 0.0954062 7 + 65 27.7925448 2 159 0.7258500 7 + 66 -0.3831734 3 160 1.6719723 7 + 67 -0.0836296 3 161 1.6719723 7 + 68 0.1329762 3 162 2.1941563 7 + 69 0.5044732 3 163 4.9323399 7 + 70 0.5044732 3 164 4.9323399 7 + 71 0.8151120 3 165 5.5539738 7 + 72 1.8736388 3 166 8.8438428 7 + 73 1.8736388 3 167 8.8438428 7 + 74 2.6118210 3 168 8.8438428 7 + 75 3.9820355 3 169 12.3870149 7 + 76 3.9820355 3 170 12.3870149 7 + 77 3.9820355 3 171 13.6559247 7 + 78 4.8980093 3 172 22.1009205 7 + 79 4.8980093 3 173 22.1009205 7 + 80 7.1614598 3 174 22.1009205 7 + 81 10.2392172 3 175 30.8056462 7 + 82 10.2392172 3 176 30.8056462 7 + 83 10.2392172 3 177 33.8210279 7 + 84 11.6683618 3 178 0.5044732 8 + 85 11.6683618 3 179 1.8736388 8 + 86 21.7805904 3 180 3.9820355 8 + 87 26.1525016 3 181 3.9820355 8 + 88 26.1525016 3 182 4.8980093 8 + 89 26.1525016 3 183 10.2392172 8 + 90 27.7925448 3 184 10.2392172 8 + 91 27.7925448 3 185 11.6683618 8 + 92 0.0954062 4 186 26.1525016 8 + 93 0.7258500 4 187 26.1525016 8 + 94 1.6719723 4 188 27.7925448 8 +------------------------------------------------------------------------ + -2.05850970617665 -1.32691397490812 -1.32691397490812 + -1.32691397490812 -0.144928530350054 8.695180595554339E-002 + 8.695180595555253E-002 0.248582642985354 0.666034506393107 + 0.666034506393132 1.58739326450473 1.66547656310699 + 1.66547656310700 1.66547656310700 2.05872246480138 + 2.05872246480145 4.89740260054342 4.89740260054343 + 4.89740260054344 5.39374962192727 5.39374962192733 + 5.68971383713070 8.82616290512725 8.82616290512729 + 8.82616290512729 8.82616290512730 12.3166948769039 + 12.3166948769039 12.3166948769039 13.5227806143519 + 13.5227806143520 19.0114983757822 22.0613409841590 + 22.0613409841590 22.0613409841591 22.0613409841591 + 30.7294077643791 30.7294077643792 30.7294077643792 + 33.7367378028637 33.7367378028637 98.7035239862052 + -9.916805241411066E-002 8.776196774973932E-002 0.501061480399945 + 0.501061480399967 0.715638610469695 1.84386765613723 + 1.84386765613728 2.47764900234194 3.97130062523483 + 3.97130062523485 3.97130062523486 4.81961394648890 + 4.81961394648891 7.02806440481368 10.2032582834428 + 10.2032582834428 10.2032582834429 11.5632312093711 + 11.5632312093711 21.6889413072277 26.0923924856053 + 26.0923924856053 26.0923924856054 27.7006438369148 + 27.7006438369150 -9.916805241411772E-002 8.776196774974063E-002 + 0.501061480399947 0.501061480399963 0.715638610469712 + 1.84386765613726 1.84386765613727 2.47764900234202 + 3.97130062523483 3.97130062523484 3.97130062523486 + 4.81961394648892 4.81961394648896 7.02806440481376 + 10.2032582834428 10.2032582834428 10.2032582834429 + 11.5632312093711 11.5632312093712 21.6889413072289 + 26.0923924856053 26.0923924856053 26.0923924856054 + 27.7006438369148 27.7006438369149 8.695180595554408E-002 + 0.666034506393114 1.66547656310699 1.66547656310700 + 2.05872246480140 4.89740260054343 4.89740260054345 + 5.39374962192723 8.82616290512722 8.82616290512725 + 8.82616290512727 12.3166948769039 12.3166948769039 + 13.5227806143518 22.0613409841589 22.0613409841589 + 22.0613409841590 30.7294077643791 30.7294077643791 + 33.7367378028637 -9.916805241411472E-002 8.776196774974809E-002 + 0.501061480399964 0.501061480399978 0.715638610469655 + 1.84386765613726 1.84386765613727 2.47764900234188 + 3.97130062523483 3.97130062523484 3.97130062523484 + 4.81961394648892 4.81961394648893 7.02806440481351 + 10.2032582834428 10.2032582834428 10.2032582834429 + 11.5632312093711 11.5632312093711 21.6889413072290 + 26.0923924856053 26.0923924856053 26.0923924856054 + 27.7006438369148 27.7006438369148 8.695180595554464E-002 + 0.666034506393114 1.66547656310699 1.66547656310700 + 2.05872246480140 4.89740260054343 4.89740260054344 + 5.39374962192721 8.82616290512723 8.82616290512725 + 8.82616290512728 12.3166948769039 12.3166948769039 + 13.5227806143518 22.0613409841588 22.0613409841589 + 22.0613409841589 30.7294077643791 30.7294077643791 + 33.7367378028638 8.695180595556384E-002 0.666034506393121 + 1.66547656310699 1.66547656310701 2.05872246480141 + 4.89740260054342 4.89740260054346 5.39374962192728 + 8.82616290512723 8.82616290512723 8.82616290512728 + 12.3166948769039 12.3166948769039 13.5227806143518 + 22.0613409841588 22.0613409841588 22.0613409841589 + 30.7294077643790 30.7294077643792 33.7367378028638 + 0.501061480399952 1.84386765613724 3.97130062523482 + 3.97130062523483 4.81961394648893 10.2032582834429 + 10.2032582834429 11.5632312093711 26.0923924856053 + 26.0923924856054 27.7006438369149 + -1.54258115206805 -0.131991738802947 9.540618797798171E-002 + 9.540618797798592E-002 0.284419945092134 0.725849954908500 + 0.725849954908511 1.67142327345734 1.67197233488097 + 1.67197233488098 1.67197233488098 2.19415633081037 + 2.19415633081042 4.93233987362227 4.93233987362228 + 4.93233987362229 5.55397384168420 5.55397384168425 + 5.80379093631466 8.84384279089853 8.84384279089857 + 8.84384279089858 8.84384279089859 12.3870148548984 + 12.3870148548985 12.3870148548985 13.6559247492047 + 13.6559247492047 19.1022208697899 22.1009204667173 + 22.1009204667173 22.1009204667173 22.1009204667174 + 30.8056462429770 30.8056462429771 30.8056462429771 + 33.8210278583722 33.8210278583723 98.7350348566006 + -0.383173368390923 -8.362955731561258E-002 0.132976180730562 + 0.504473208335388 0.504473208335408 0.815111965665888 + 1.87363880952384 1.87363880952385 2.61182097843885 + 3.98203548671995 3.98203548671997 3.98203548671997 + 4.89800926705518 4.89800926705520 7.16145976122550 + 10.2392172298020 10.2392172298020 10.2392172298021 + 11.6683617801165 11.6683617801165 21.7805904379871 + 26.1525016172291 26.1525016172292 26.1525016172292 + 27.7925448234762 27.7925448234763 -0.383173368390931 + -8.362955731561943E-002 0.132976180730543 0.504473208335393 + 0.504473208335412 0.815111965665845 1.87363880952386 + 1.87363880952387 2.61182097843895 3.98203548671996 + 3.98203548671996 3.98203548671998 4.89800926705519 + 4.89800926705521 7.16145976122562 10.2392172298020 + 10.2392172298020 10.2392172298021 11.6683617801165 + 11.6683617801166 21.7805904379888 26.1525016172292 + 26.1525016172292 26.1525016172292 27.7925448234762 + 27.7925448234763 9.540618797798781E-002 0.725849954908508 + 1.67197233488096 1.67197233488097 2.19415633081037 + 4.93233987362226 4.93233987362228 5.55397384168417 + 8.84384279089850 8.84384279089852 8.84384279089855 + 12.3870148548984 12.3870148548984 13.6559247492046 + 22.1009204667171 22.1009204667172 22.1009204667172 + 30.8056462429770 30.8056462429770 33.8210278583723 + -0.383173368390926 -8.362955731561475E-002 0.132976180730537 + 0.504473208335386 0.504473208335388 0.815111965665807 + 1.87363880952385 1.87363880952386 2.61182097843873 + 3.98203548671995 3.98203548671996 3.98203548671997 + 4.89800926705519 4.89800926705519 7.16145976122545 + 10.2392172298020 10.2392172298020 10.2392172298021 + 11.6683617801164 11.6683617801165 21.7805904379880 + 26.1525016172291 26.1525016172291 26.1525016172292 + 27.7925448234761 27.7925448234762 9.540618797796394E-002 + 0.725849954908496 1.67197233488096 1.67197233488098 + 2.19415633081035 4.93233987362227 4.93233987362228 + 5.55397384168418 8.84384279089851 8.84384279089854 + 8.84384279089857 12.3870148548984 12.3870148548985 + 13.6559247492046 22.1009204667171 22.1009204667171 + 22.1009204667172 30.8056462429770 30.8056462429771 + 33.8210278583723 9.540618797798328E-002 0.725849954908497 + 1.67197233488098 1.67197233488098 2.19415633081040 + 4.93233987362227 4.93233987362229 5.55397384168424 + 8.84384279089851 8.84384279089852 8.84384279089857 + 12.3870148548984 12.3870148548984 13.6559247492046 + 22.1009204667171 22.1009204667171 22.1009204667172 + 30.8056462429770 30.8056462429770 33.8210278583723 + 0.504473208335390 1.87363880952386 3.98203548671995 + 3.98203548671995 4.89800926705521 10.2392172298021 + 10.2392172298021 11.6683617801165 26.1525016172292 + 26.1525016172292 27.7925448234762 + @CHECKOUT-I, Total execution time (CPU/WALL): 35.67/ 425.87 seconds. +--executable xvtran finished with status 0 in 425.91 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185494 + PPPH 1579843 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823723 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 19399663 + PPPH 419042 + PPHH 2490 + PHPH 2490 + PHHH 38 + HHHH 1 + + TOTAL 19823724 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37548124 + PPPH1H 1632085 + PPPH2H 405614 + PPHH 17969 + PHPH1P 2412 + PHPH2P 23070 + PHHH1P 113 + PHHH2P 290 + HHHH 4 + + TOTAL 39629681 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.372586024025 a.u. + E2(AA) = -0.032409015102 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.081305433724 a.u. + E2(SINGLE) = -0.002989275574 a.u. + E2(TOT) = -0.113714448826 a.u. + Total MP2 energy = -74.489289748425 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 97 16]-0.01015 [ 4 3 117 72]-0.00976 [ 3 2 72 47]-0.00976 +[ 4 2 117 47]-0.00976 [ 4 2 142 15] 0.00885 [ 3 2 94 10] 0.00873 +[ 4 3 162 15] 0.00872 [ 3 2 97 10]-0.00839 [ 3 2 94 16] 0.00839 +[ 4 2 120 47]-0.00760 [ 4 3 120 72]-0.00760 [ 3 2 72 50]-0.00760 +[ 4 2 117 50]-0.00760 [ 3 2 75 47]-0.00760 [ 4 3 117 75]-0.00760 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0681256983. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 15 112] 0.02014 [ 4 1 9 112]-0.01908 [ 3 1 16 66]-0.01757 +[ 3 1 97 40] 0.01744 [ 2 1 97 66] 0.01744 [ 4 1 162 66] 0.01744 +[ 4 1 142 40] 0.01744 [ 3 1 162 112] 0.01744 [ 2 1 142 112] 0.01744 +[ 2 1 16 40] 0.01731 [ 2 1 10 40] 0.01653 [ 4 1 139 40]-0.01653 +[ 2 1 139 112]-0.01653 [ 4 1 159 66]-0.01653 [ 3 1 94 40]-0.01653 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1173751363. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.08/ 76.04 seconds. +--executable xintprc finished with status 0 in 76.12 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.116759582078 a.u. + The total correlation energy is -0.126225873697 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.38765005E-02. + Largest element of DIIS residual : -0.38765005E-02. + The total correlation energy is -0.128241288771 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.11989784E-02. + Largest element of DIIS residual : 0.66007017E-03. + The total correlation energy is -0.128872713667 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.30084732E-03. + Largest element of DIIS residual : -0.34043585E-03. + The total correlation energy is -0.128934828909 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.11572171E-03. + Largest element of DIIS residual : -0.60141795E-04. + The total correlation energy is -0.128939764595 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.30541567E-04. + Largest element of DIIS residual : 0.10711745E-04. + The total correlation energy is -0.128939162802 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.58592855E-05. + Largest element of DIIS residual : -0.45897297E-05. + The total correlation energy is -0.128939334564 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.94972784E-06. + Largest element of DIIS residual : -0.29366571E-06. + The total correlation energy is -0.128939367928 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.89578182E-07. + Largest element of DIIS residual : -0.59958936E-07. + The total correlation energy is -0.128939352435 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.30572792E-07. + Largest element of DIIS residual : -0.20249996E-07. + The total correlation energy is -0.128939347225 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.88610295E-08. + Largest element of DIIS residual : -0.88623812E-08. + The total correlation energy is -0.128939346530 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.35245213E-08. + Largest element of DIIS residual : -0.17455579E-08. + The total correlation energy is -0.128939346369 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.82311203E-09. + Largest element of DIIS residual : 0.44388266E-09. + The total correlation energy is -0.128939346362 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.25218549E-09. + Largest element of DIIS residual : 0.16353079E-09. + The total correlation energy is -0.128939346357 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.82441489E-10. + Largest element of DIIS residual : 0.32356913E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.128939346354 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ]-0.01799 [ 1 5 ] 0.01400 [ 1 11 ] 0.01391 +[ 1 22 ]-0.00316 [ 2 50 ] 0.00167 [ 4 120 ] 0.00167 +[ 3 75 ] 0.00167 [ 4 117 ] 0.00092 [ 3 72 ] 0.00092 +[ 2 47 ] 0.00092 [ 2 43 ]-0.00070 [ 3 68 ]-0.00070 +[ 4 113 ]-0.00070 [ 3 81 ] 0.00058 [ 4 126 ] 0.00058 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0271550620. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01120 [ 4 3 117 72]-0.01120 [ 4 2 117 47]-0.01120 +[ 3 2 97 16]-0.01038 [ 4 2 142 15] 0.00905 [ 4 3 162 15] 0.00892 +[ 3 2 94 10] 0.00870 [ 4 2 120 47]-0.00868 [ 4 3 120 72]-0.00868 +[ 3 2 72 50]-0.00868 [ 3 2 75 47]-0.00868 [ 4 2 117 50]-0.00868 +[ 4 3 117 75]-0.00868 [ 3 2 97 10]-0.00853 [ 3 2 94 16] 0.00853 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0734700326. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ] 0.02126 [ 1 2 ]-0.01782 [ 1 8 ]-0.01228 +[ 1 19 ] 0.00112 [ 1 29 ] 0.00059 [ 1 39 ]-0.00004 +[ 1 9 ]-0.00000 [ 1 11 ] 0.00000 [ 1 10 ] 0.00000 +[ 1 27 ] 0.00000 [ 1 37 ] 0.00000 [ 1 17 ] 0.00000 +[ 1 26 ] 0.00000 [ 1 6 ] 0.00000 [ 1 36 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 38 symmetry allowed elements): 0.0303608678. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 9 112]-0.02480 [ 4 1 15 112] 0.02441 [ 2 1 10 40] 0.02149 +[ 4 1 139 40]-0.02148 [ 4 1 159 66]-0.02148 [ 3 1 94 40]-0.02148 +[ 2 1 139 112]-0.02148 [ 3 1 159 112]-0.02148 [ 2 1 94 66]-0.02148 +[ 3 1 10 66]-0.02147 [ 3 1 16 66]-0.02129 [ 3 1 97 40] 0.02114 +[ 3 1 162 112] 0.02114 [ 4 1 162 66] 0.02114 [ 2 1 97 66] 0.02114 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 17969 symmetry allowed elements): 0.1417118495. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.116759582078 -74.489345606103 DIIS + 1 -0.126225873697 -74.498811897723 DIIS + 2 -0.128241288771 -74.500827312796 DIIS + 3 -0.128872713667 -74.501458737693 DIIS + 4 -0.128934828909 -74.501520852934 DIIS + 5 -0.128939764595 -74.501525788620 DIIS + 6 -0.128939162802 -74.501525186827 DIIS + 7 -0.128939334564 -74.501525358589 DIIS + 8 -0.128939367928 -74.501525391953 DIIS + 9 -0.128939352435 -74.501525376460 DIIS + 10 -0.128939347225 -74.501525371251 DIIS + 11 -0.128939346530 -74.501525370556 DIIS + 12 -0.128939346369 -74.501525370395 DIIS + 13 -0.128939346362 -74.501525370387 DIIS + 14 -0.128939346354 -74.501525370379 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000017337686087 + @TRPS2-I, E4ST B 0.000007573525474 + E(CCSD) = -74.501525370379 + E(CCSD(T)) = -74.503688633635 + @CHECKOUT-I, Total execution time (CPU/WALL): 28.41/ 9.88 seconds. +--executable xvcc finished with status 0 in 9.97 seconds (walltime). + The final electronic energy is -74.503688633635193 a.u. + This computation required 570.31 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 10:33:03 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt b/O+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..2b06ec0 --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDT.txt @@ -0,0 +1,927 @@ +Starting run at: Tue Mar 19 09:20:17 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra38 + Tue Mar 19 09:20:18 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 23 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.30/ 2.31 seconds. +--executable xjoda finished with status 0 in 2.43 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 10 4 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 3 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 379 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 1506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1760 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4806. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.02 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.10 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.18 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 23 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 8 + 2 3 + 3 3 + 4 2 + 5 3 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 62860 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -72.769673095571562 0.4806927762D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -73.954572843117745 0.3526103394D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.332796892177498 0.6818635540D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.347620843678087 0.3194324949D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.349092714541143 0.4083633172D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.349154633421662 0.5656789351D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.349155471403876 0.1200812078D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.349155489277422 0.8807026329D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.349155489278402 0.6985203562D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.349155489278289 0.1852096696D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.349155489278317 0.1509068807D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.349155489278246 0.4125588760D-12 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4198920224 -582.8648942081 Ag Ag (1) + 2 2 -2.0607839203 -56.0767813600 Ag Ag (1) + 3 12 -1.3256140487 -36.0717921191 T1u B3u (3) + 4 9 -1.3256140487 -36.0717921191 T1u B2u (2) + 5 17 -1.3256140487 -36.0717921191 T1u B1u (5) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1179450465 -3.2094478805 Ag Ag (1) + 7 13 -0.0657225958 -1.7884027517 T1u B3u (3) + 8 18 -0.0657225958 -1.7884027517 T1u B1u (5) + 9 10 -0.0657225958 -1.7884027517 T1u B2u (2) + 10 22 0.5145619211 14.0019417174 Hg B2g (7) + 11 15 0.5145619211 14.0019417174 Hg B1g (4) + 12 20 0.5145619211 14.0019417174 Hg B3g (6) + 13 4 0.5145619211 14.0019417174 Hg Ag (1) + 14 5 0.5145619211 14.0019417174 Hg Ag (1) + 15 11 0.7698093799 20.9475781806 T1u B2u (2) + 16 14 0.7698093799 20.9475781806 T1u B3u (3) + 17 19 0.7698093799 20.9475781806 T1u B1u (5) + 18 6 1.2083625381 32.8812163093 Ag Ag (1) + 19 7 2.8342147126 77.1229031837 Hg Ag (1) + 20 8 2.8342147126 77.1229031837 Hg Ag (1) + 21 23 2.8342147126 77.1229031837 Hg B2g (7) + 22 16 2.8342147126 77.1229031837 Hg B1g (4) + 23 21 2.8342147126 77.1229031837 Hg B3g (6) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2900022456 -579.3304136928 Ag Ag (1) + 2 2 -1.5480015159 -42.1232627534 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 17 -0.3862262562 -10.5097507353 T1u B1u (5) + 4 12 -0.3862262562 -10.5097507353 T1u B3u (3) + 5 9 -0.3862262562 -10.5097507353 T1u B2u (2) + 6 3 -0.0956145778 -2.6018049360 Ag Ag (1) + 7 10 -0.0278591073 -0.7580848511 T1u B2u (2) + 8 18 -0.0278591073 -0.7580848511 T1u B1u (5) + 9 13 -0.0278591073 -0.7580848511 T1u B3u (3) + 10 15 0.5875228255 15.9873088609 Hg B1g (4) + 11 22 0.5875228255 15.9873088609 Hg B2g (7) + 12 20 0.5875228255 15.9873088609 Hg B3g (6) + 13 4 0.5875228255 15.9873088609 Hg Ag (1) + 14 5 0.5875228255 15.9873088609 Hg Ag (1) + 15 11 0.9656368423 26.2763143415 T1u B2u (2) + 16 14 0.9656368423 26.2763143415 T1u B3u (3) + 17 19 0.9656368423 26.2763143415 T1u B1u (5) + 18 6 1.3296923325 36.1827678650 Ag Ag (1) + 19 7 3.0525692184 83.0646313556 Hg Ag (1) + 20 8 3.0525692184 83.0646313556 Hg Ag (1) + 21 16 3.0525692184 83.0646313556 Hg B1g (4) + 22 23 3.0525692184 83.0646313556 Hg B2g (7) + 23 21 3.0525692184 83.0646313556 Hg B3g (6) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.16 seconds. +--executable xvscf finished with status 0 in 0.24 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 22 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 22 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 379 AO integrals were read. + 487 MO integrals (Spin case AAAA) were written to HF2AA. + 487 MO integrals (Spin case BBBB) were written to HF2BB. + 919 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1161 AO integrals were read. + 1053 MO integrals (Spin case AAAA) were written to HF2AA. + 1053 MO integrals (Spin case BBBB) were written to HF2BB. + 2106 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 1506 AO integrals were read. + 1362 MO integrals (Spin case AAAA) were written to HF2AA. + 1362 MO integrals (Spin case BBBB) were written to HF2BB. + 2526 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1760 AO integrals were read. + 1626 MO integrals (Spin case AAAA) were written to HF2AA. + 1626 MO integrals (Spin case BBBB) were written to HF2BB. + 3252 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0607839 1 12 0.7698094 2 + 2 -1.3256140 2 13 -0.0657226 3 + 3 -1.3256140 3 14 0.7698094 3 + 4 -1.3256140 5 15 0.5145619 4 + 5 -0.1179450 1 16 2.8342147 4 + 6 0.5145619 1 17 -0.0657226 5 + 7 0.5145619 1 18 0.7698094 5 + 8 1.2083625 1 19 0.5145619 6 + 9 2.8342147 1 20 2.8342147 6 + 10 2.8342147 1 21 0.5145619 7 + 11 -0.0657226 2 22 2.8342147 7 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5480015 1 12 -0.0278591 3 + 2 -0.0956146 1 13 0.9656368 3 + 3 0.5875228 1 14 0.5875228 4 + 4 0.5875228 1 15 3.0525692 4 + 5 1.3296923 1 16 -0.3862263 5 + 6 3.0525692 1 17 -0.0278591 5 + 7 3.0525692 1 18 0.9656368 5 + 8 -0.3862263 2 19 0.5875228 6 + 9 -0.0278591 2 20 3.0525692 6 + 10 0.9656368 2 21 0.5875228 7 + 11 -0.3862263 3 22 3.0525692 7 +------------------------------------------------------------------------ + -2.06078392030609 -1.32561404868314 -1.32561404868314 + -1.32561404868314 -0.117945046501117 0.514561921075909 + 0.514561921075910 1.20836253806002 2.83421471264352 + 2.83421471264352 -6.572259577676970E-002 0.769809379871009 + -6.572259577677000E-002 0.769809379871016 0.514561921075907 + 2.83421471264352 -6.572259577676992E-002 0.769809379871021 + 0.514561921075908 2.83421471264352 0.514561921075907 + 2.83421471264352 + -1.54800151591811 -9.561457783247257E-002 0.587522825500139 + 0.587522825500140 1.32969233254896 3.05256921835086 + 3.05256921835086 -0.386226256150868 -2.785910734282912E-002 + 0.965636842319370 -0.386226256150868 -2.785910734282823E-002 + 0.965636842319376 0.587522825500137 3.05256921835086 + -0.386226256150869 -2.785910734282860E-002 0.965636842319376 + 0.587522825500138 3.05256921835087 0.587522825500137 + 3.05256921835086 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 5.51 seconds. +--executable xvtran finished with status 0 in 5.59 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2118 + PPPH 1620 + PPHH 396 + PHPH 276 + PHHH 102 + HHHH 16 + + TOTAL 4528 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3717 + PPPH 708 + PPHH 48 + PHPH 48 + PHHH 6 + HHHH 1 + + TOTAL 4528 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 5388 + PPPH1H 2214 + PPPH2H 534 + PPHH 216 + PHPH1P 39 + PHPH2P 357 + PHHH1P 12 + PHHH2P 39 + HHHH 4 + + TOTAL 8803 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.349155489278 a.u. + E2(AA) = -0.020226440798 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.052825172251 a.u. + E2(SINGLE) = -0.002970198858 a.u. + E2(TOT) = -0.073051613049 a.u. + Total MP2 energy = -74.425177301186 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 18 12]-0.01945 [ 3 2 14 12]-0.01945 [ 4 3 18 14]-0.01945 +[ 3 2 16 10] 0.01290 [ 4 3 22 9] 0.01213 [ 4 1 18 8]-0.01112 +[ 2 1 12 8]-0.01112 [ 3 1 14 8]-0.01112 [ 3 2 15 6] 0.01109 +[ 4 3 21 7] 0.01060 [ 4 2 20 9] 0.01021 [ 3 2 15 10]-0.00902 +[ 3 2 16 6]-0.00898 [ 4 2 19 7] 0.00861 [ 4 3 22 7]-0.00858 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 120 symmetry allowed elements): 0.0630398479. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 9 16]-0.02123 [ 4 1 7 16] 0.02086 [ 2 1 10 8] 0.01996 +[ 2 1 6 8]-0.01993 [ 3 1 14 5]-0.01913 [ 2 1 12 5]-0.01913 +[ 4 1 18 5]-0.01913 [ 2 1 20 16]-0.01859 [ 3 1 22 16]-0.01859 +[ 2 1 16 11]-0.01859 [ 4 1 20 8]-0.01859 [ 3 1 16 8]-0.01859 +[ 4 1 22 11]-0.01859 [ 4 1 21 11] 0.01835 [ 4 1 19 8] 0.01835 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 216 symmetry allowed elements): 0.1076892134. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.39/ 32.02 seconds. +--executable xintprc finished with status 0 in 32.10 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.076077156166 a.u. + transposing abij + The total correlation energy is -0.089544433496 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.57844771E-02. + Largest element of DIIS residual : 0.57844771E-02. + transposing abij + The total correlation energy is -0.092314162198 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.18818036E-02. + Largest element of DIIS residual : 0.11943626E-02. + transposing abij + The total correlation energy is -0.093245500192 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.46015556E-03. + Largest element of DIIS residual : 0.25989116E-03. + transposing abij + The total correlation energy is -0.093343694057 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.14036372E-03. + Largest element of DIIS residual : 0.54988563E-04. + transposing abij + The total correlation energy is -0.093353257660 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.29541788E-04. + Largest element of DIIS residual : 0.27311477E-04. + transposing abij + The total correlation energy is -0.093353025947 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.49583037E-05. + Largest element of DIIS residual : 0.26242189E-05. + transposing abij + The total correlation energy is -0.093353763235 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.87210594E-06. + Largest element of DIIS residual : -0.37806493E-06. + transposing abij + The total correlation energy is -0.093353853789 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.16771499E-06. + Largest element of DIIS residual : -0.92229903E-07. + transposing abij + The total correlation energy is -0.093353877449 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.18208805E-07. + Largest element of DIIS residual : -0.15637732E-07. + transposing abij + The total correlation energy is -0.093353879650 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.16825646E-07. + Largest element of DIIS residual : -0.11436936E-07. + transposing abij + The total correlation energy is -0.093353882472 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.23149605E-08. + Largest element of DIIS residual : 0.28107268E-08. + transposing abij + The total correlation energy is -0.093353883209 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.12305391E-08. + Largest element of DIIS residual : 0.47096343E-09. + transposing abij + The total correlation energy is -0.093353883472 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.75715236E-09. + Largest element of DIIS residual : -0.24847267E-09. + transposing abij + The total correlation energy is -0.093353883631 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.45976894E-09. + Largest element of DIIS residual : -0.35400826E-10. + transposing abij + The total correlation energy is -0.093353883586 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.37644452E-09. + Largest element of DIIS residual : -0.12464647E-10. + transposing abij + The total correlation energy is -0.093353883621 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.71459141E-11. + Largest element of DIIS residual : 0.50924472E-11. + Amplitude equations converged in 16iterations. + The total correlation energy is -0.093353883620 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ] 0.01955 [ 1 5 ]-0.01607 [ 2 11 ]-0.00268 +[ 4 17 ]-0.00268 [ 3 13 ]-0.00268 [ 4 18 ]-0.00176 +[ 2 12 ]-0.00176 [ 3 14 ]-0.00176 [ 1 7 ]-0.00000 +[ 1 9 ]-0.00000 [ 1 6 ] 0.00000 [ 1 10 ]-0.00000 +[ 1 4 ] 0.00000 [ 1 4 ] 0.00000 [ 1 4 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 12 symmetry allowed elements): 0.0259074800. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 18 12]-0.02278 [ 3 2 14 12]-0.02278 [ 4 3 18 14]-0.02278 +[ 3 2 16 10] 0.01321 [ 4 1 18 8]-0.01292 [ 2 1 12 8]-0.01292 +[ 3 1 14 8]-0.01292 [ 4 3 22 9] 0.01242 [ 3 2 15 6] 0.01145 +[ 4 3 21 7] 0.01094 [ 4 2 20 9] 0.01045 [ 4 3 18 13]-0.01020 +[ 3 2 13 12]-0.01020 [ 4 3 17 14]-0.01020 [ 4 2 17 12]-0.01020 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 120 symmetry allowed elements): 0.0703720052. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 2 ] 0.02583 [ 1 5 ]-0.02164 [ 1 3 ] 0.00000 +[ 1 4 ]-0.00000 [ 1 6 ] 0.00000 [ 1 7 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 6 symmetry allowed elements): 0.0336941421. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 7 16] 0.02959 [ 2 1 6 8]-0.02827 [ 4 1 9 16]-0.02627 +[ 4 1 21 11] 0.02603 [ 4 1 19 8] 0.02603 [ 3 1 15 8] 0.02603 +[ 3 1 21 16] 0.02603 [ 2 1 19 16] 0.02603 [ 2 1 15 11] 0.02603 +[ 2 1 10 8] 0.02471 [ 3 1 22 16]-0.02301 [ 2 1 20 16]-0.02301 +[ 3 1 16 8]-0.02301 [ 4 1 20 8]-0.02301 [ 2 1 16 11]-0.02301 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 216 symmetry allowed elements): 0.1417367965. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.076077156166 -74.425232645444 DIIS + 1 -0.089544433496 -74.438699922774 DIIS + 2 -0.092314162198 -74.441469651477 DIIS + 3 -0.093245500192 -74.442400989471 DIIS + 4 -0.093343694057 -74.442499183335 DIIS + 5 -0.093353257660 -74.442508746938 DIIS + 6 -0.093353025947 -74.442508515225 DIIS + 7 -0.093353763235 -74.442509252513 DIIS + 8 -0.093353853789 -74.442509343067 DIIS + 9 -0.093353877449 -74.442509366727 DIIS + 10 -0.093353879650 -74.442509368929 DIIS + 11 -0.093353882472 -74.442509371750 DIIS + 12 -0.093353883209 -74.442509372488 DIIS + 13 -0.093353883472 -74.442509372750 DIIS + 14 -0.093353883631 -74.442509372909 DIIS + 15 -0.093353883586 -74.442509372864 DIIS + 16 -0.093353883620 -74.442509372898 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.34915548927825 a.u. + The correlation energy is -0.09335388361989 a.u. + The total energy is -74.44250937289813 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.45/ 0.59 seconds. +--executable xvcc finished with status 0 in 0.70 seconds (walltime). + The final electronic energy is -74.442509372898130 a.u. + This computation required 41.42 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 09:20:59 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt b/O+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..7ad8a1a --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aVDZ-EMSL_CCSDpT.txt @@ -0,0 +1,902 @@ +Starting run at: Tue Mar 19 09:07:04 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra129 + Tue Mar 19 09:07:05 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 23 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 2.17 seconds. +--executable xjoda finished with status 0 in 2.27 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 10 4 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 3 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 379 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 1506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1760 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4806. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.62 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 1.06 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.14 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 23 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 8 + 2 3 + 3 3 + 4 2 + 5 3 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 62860 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -72.769673095571562 0.4806927762D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -73.954572843117745 0.3526103394D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.332796892177498 0.6818635540D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.347620843678087 0.3194324949D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.349092714541143 0.4083633172D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.349154633421662 0.5656789351D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.349155471403876 0.1200812078D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.349155489277422 0.8807026329D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.349155489278402 0.6985203562D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.349155489278289 0.1852096696D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.349155489278317 0.1509068807D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.349155489278246 0.4125588760D-12 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4198920224 -582.8648942081 Ag Ag (1) + 2 2 -2.0607839203 -56.0767813600 Ag Ag (1) + 3 12 -1.3256140487 -36.0717921191 T1u B3u (3) + 4 9 -1.3256140487 -36.0717921191 T1u B2u (2) + 5 17 -1.3256140487 -36.0717921191 T1u B1u (5) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1179450465 -3.2094478805 Ag Ag (1) + 7 13 -0.0657225958 -1.7884027517 T1u B3u (3) + 8 18 -0.0657225958 -1.7884027517 T1u B1u (5) + 9 10 -0.0657225958 -1.7884027517 T1u B2u (2) + 10 22 0.5145619211 14.0019417174 Hg B2g (7) + 11 15 0.5145619211 14.0019417174 Hg B1g (4) + 12 20 0.5145619211 14.0019417174 Hg B3g (6) + 13 4 0.5145619211 14.0019417174 Hg Ag (1) + 14 5 0.5145619211 14.0019417174 Hg Ag (1) + 15 11 0.7698093799 20.9475781806 T1u B2u (2) + 16 14 0.7698093799 20.9475781806 T1u B3u (3) + 17 19 0.7698093799 20.9475781806 T1u B1u (5) + 18 6 1.2083625381 32.8812163093 Ag Ag (1) + 19 7 2.8342147126 77.1229031837 Hg Ag (1) + 20 8 2.8342147126 77.1229031837 Hg Ag (1) + 21 23 2.8342147126 77.1229031837 Hg B2g (7) + 22 16 2.8342147126 77.1229031837 Hg B1g (4) + 23 21 2.8342147126 77.1229031837 Hg B3g (6) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2900022456 -579.3304136928 Ag Ag (1) + 2 2 -1.5480015159 -42.1232627534 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 17 -0.3862262562 -10.5097507353 T1u B1u (5) + 4 12 -0.3862262562 -10.5097507353 T1u B3u (3) + 5 9 -0.3862262562 -10.5097507353 T1u B2u (2) + 6 3 -0.0956145778 -2.6018049360 Ag Ag (1) + 7 10 -0.0278591073 -0.7580848511 T1u B2u (2) + 8 18 -0.0278591073 -0.7580848511 T1u B1u (5) + 9 13 -0.0278591073 -0.7580848511 T1u B3u (3) + 10 15 0.5875228255 15.9873088609 Hg B1g (4) + 11 22 0.5875228255 15.9873088609 Hg B2g (7) + 12 20 0.5875228255 15.9873088609 Hg B3g (6) + 13 4 0.5875228255 15.9873088609 Hg Ag (1) + 14 5 0.5875228255 15.9873088609 Hg Ag (1) + 15 11 0.9656368423 26.2763143415 T1u B2u (2) + 16 14 0.9656368423 26.2763143415 T1u B3u (3) + 17 19 0.9656368423 26.2763143415 T1u B1u (5) + 18 6 1.3296923325 36.1827678650 Ag Ag (1) + 19 7 3.0525692184 83.0646313556 Hg Ag (1) + 20 8 3.0525692184 83.0646313556 Hg Ag (1) + 21 16 3.0525692184 83.0646313556 Hg B1g (4) + 22 23 3.0525692184 83.0646313556 Hg B2g (7) + 23 21 3.0525692184 83.0646313556 Hg B3g (6) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 4.48 seconds. +--executable xvscf finished with status 0 in 4.55 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 22 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 22 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 379 AO integrals were read. + 487 MO integrals (Spin case AAAA) were written to HF2AA. + 487 MO integrals (Spin case BBBB) were written to HF2BB. + 919 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1161 AO integrals were read. + 1053 MO integrals (Spin case AAAA) were written to HF2AA. + 1053 MO integrals (Spin case BBBB) were written to HF2BB. + 2106 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 1506 AO integrals were read. + 1362 MO integrals (Spin case AAAA) were written to HF2AA. + 1362 MO integrals (Spin case BBBB) were written to HF2BB. + 2526 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1760 AO integrals were read. + 1626 MO integrals (Spin case AAAA) were written to HF2AA. + 1626 MO integrals (Spin case BBBB) were written to HF2BB. + 3252 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0607839 1 12 0.7698094 2 + 2 -1.3256140 2 13 -0.0657226 3 + 3 -1.3256140 3 14 0.7698094 3 + 4 -1.3256140 5 15 0.5145619 4 + 5 -0.1179450 1 16 2.8342147 4 + 6 0.5145619 1 17 -0.0657226 5 + 7 0.5145619 1 18 0.7698094 5 + 8 1.2083625 1 19 0.5145619 6 + 9 2.8342147 1 20 2.8342147 6 + 10 2.8342147 1 21 0.5145619 7 + 11 -0.0657226 2 22 2.8342147 7 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5480015 1 12 -0.0278591 3 + 2 -0.0956146 1 13 0.9656368 3 + 3 0.5875228 1 14 0.5875228 4 + 4 0.5875228 1 15 3.0525692 4 + 5 1.3296923 1 16 -0.3862263 5 + 6 3.0525692 1 17 -0.0278591 5 + 7 3.0525692 1 18 0.9656368 5 + 8 -0.3862263 2 19 0.5875228 6 + 9 -0.0278591 2 20 3.0525692 6 + 10 0.9656368 2 21 0.5875228 7 + 11 -0.3862263 3 22 3.0525692 7 +------------------------------------------------------------------------ + -2.06078392030609 -1.32561404868314 -1.32561404868314 + -1.32561404868314 -0.117945046501117 0.514561921075909 + 0.514561921075910 1.20836253806002 2.83421471264352 + 2.83421471264352 -6.572259577676970E-002 0.769809379871009 + -6.572259577677000E-002 0.769809379871016 0.514561921075907 + 2.83421471264352 -6.572259577676992E-002 0.769809379871021 + 0.514561921075908 2.83421471264352 0.514561921075907 + 2.83421471264352 + -1.54800151591811 -9.561457783247257E-002 0.587522825500139 + 0.587522825500140 1.32969233254896 3.05256921835086 + 3.05256921835086 -0.386226256150868 -2.785910734282912E-002 + 0.965636842319370 -0.386226256150868 -2.785910734282823E-002 + 0.965636842319376 0.587522825500137 3.05256921835086 + -0.386226256150869 -2.785910734282860E-002 0.965636842319376 + 0.587522825500138 3.05256921835087 0.587522825500137 + 3.05256921835086 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 7.14 seconds. +--executable xvtran finished with status 0 in 7.22 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2118 + PPPH 1620 + PPHH 396 + PHPH 276 + PHHH 102 + HHHH 16 + + TOTAL 4528 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3717 + PPPH 708 + PPHH 48 + PHPH 48 + PHHH 6 + HHHH 1 + + TOTAL 4528 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 5388 + PPPH1H 2214 + PPPH2H 534 + PPHH 216 + PHPH1P 39 + PHPH2P 357 + PHHH1P 12 + PHHH2P 39 + HHHH 4 + + TOTAL 8803 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.349155489278 a.u. + E2(AA) = -0.020226440798 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.052825172251 a.u. + E2(SINGLE) = -0.002970198858 a.u. + E2(TOT) = -0.073051613049 a.u. + Total MP2 energy = -74.425177301186 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 18 12]-0.01945 [ 3 2 14 12]-0.01945 [ 4 3 18 14]-0.01945 +[ 3 2 16 10] 0.01290 [ 4 3 22 9] 0.01213 [ 4 1 18 8]-0.01112 +[ 2 1 12 8]-0.01112 [ 3 1 14 8]-0.01112 [ 3 2 15 6] 0.01109 +[ 4 3 21 7] 0.01060 [ 4 2 20 9] 0.01021 [ 3 2 15 10]-0.00902 +[ 3 2 16 6]-0.00898 [ 4 2 19 7] 0.00861 [ 4 3 22 7]-0.00858 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 120 symmetry allowed elements): 0.0630398479. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 9 16]-0.02123 [ 4 1 7 16] 0.02086 [ 2 1 10 8] 0.01996 +[ 2 1 6 8]-0.01993 [ 3 1 14 5]-0.01913 [ 2 1 12 5]-0.01913 +[ 4 1 18 5]-0.01913 [ 2 1 20 16]-0.01859 [ 3 1 22 16]-0.01859 +[ 2 1 16 11]-0.01859 [ 4 1 20 8]-0.01859 [ 3 1 16 8]-0.01859 +[ 4 1 22 11]-0.01859 [ 4 1 21 11] 0.01835 [ 4 1 19 8] 0.01835 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 216 symmetry allowed elements): 0.1076892134. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.39/ 21.07 seconds. +--executable xintprc finished with status 0 in 21.14 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.076077156166 a.u. + The total correlation energy is -0.088997988769 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : 0.56839401E-02. + Largest element of DIIS residual : 0.56839401E-02. + The total correlation energy is -0.091521357742 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.17232164E-02. + Largest element of DIIS residual : 0.12084790E-02. + The total correlation energy is -0.092329027932 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.41565967E-03. + Largest element of DIIS residual : 0.23899668E-03. + The total correlation energy is -0.092408579854 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.12989047E-03. + Largest element of DIIS residual : 0.50865953E-04. + The total correlation energy is -0.092411231610 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.25564511E-04. + Largest element of DIIS residual : 0.19529920E-04. + The total correlation energy is -0.092410904227 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.34505759E-05. + Largest element of DIIS residual : 0.19494981E-05. + The total correlation energy is -0.092411094514 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.67803385E-06. + Largest element of DIIS residual : 0.31786217E-06. + The total correlation energy is -0.092411099644 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.94792665E-07. + Largest element of DIIS residual : 0.58478231E-07. + The total correlation energy is -0.092411096261 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14073706E-07. + Largest element of DIIS residual : -0.80323553E-08. + The total correlation energy is -0.092411093744 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.32451067E-08. + Largest element of DIIS residual : -0.28901660E-08. + The total correlation energy is -0.092411093179 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.15395016E-08. + Largest element of DIIS residual : -0.90402748E-09. + The total correlation energy is -0.092411093099 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.48538682E-09. + Largest element of DIIS residual : -0.25804204E-09. + The total correlation energy is -0.092411093093 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.10877291E-09. + Largest element of DIIS residual : -0.52175635E-10. + The total correlation energy is -0.092411093093 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.22706306E-10. + Largest element of DIIS residual : -0.12573410E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.092411093092 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ] 0.01925 [ 1 5 ]-0.01570 [ 2 11 ]-0.00302 +[ 4 17 ]-0.00302 [ 3 13 ]-0.00302 [ 4 18 ]-0.00222 +[ 2 12 ]-0.00222 [ 3 14 ]-0.00222 [ 1 7 ]-0.00000 +[ 1 9 ]-0.00000 [ 1 6 ] 0.00000 [ 1 10 ]-0.00000 +[ 1 4 ] 0.00000 [ 1 4 ] 0.00000 [ 1 4 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 12 symmetry allowed elements): 0.0256770536. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 18 12]-0.02241 [ 3 2 14 12]-0.02241 [ 4 3 18 14]-0.02241 +[ 3 2 16 10] 0.01317 [ 4 1 18 8]-0.01287 [ 2 1 12 8]-0.01287 +[ 3 1 14 8]-0.01287 [ 4 3 22 9] 0.01238 [ 3 2 15 6] 0.01113 +[ 4 3 21 7] 0.01063 [ 4 2 20 9] 0.01042 [ 4 3 18 13]-0.00991 +[ 3 2 13 12]-0.00991 [ 4 2 17 12]-0.00991 [ 4 2 18 11]-0.00991 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 120 symmetry allowed elements): 0.0693440681. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 2 ] 0.02599 [ 1 5 ]-0.02180 [ 1 3 ] 0.00000 +[ 1 4 ]-0.00000 [ 1 6 ] 0.00000 [ 1 7 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 6 symmetry allowed elements): 0.0339238833. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 7 16] 0.02897 [ 2 1 6 8]-0.02768 [ 4 1 9 16]-0.02617 +[ 4 1 21 11] 0.02549 [ 4 1 19 8] 0.02549 [ 3 1 21 16] 0.02549 +[ 2 1 19 16] 0.02549 [ 3 1 15 8] 0.02549 [ 2 1 15 11] 0.02549 +[ 2 1 10 8] 0.02461 [ 3 1 22 16]-0.02291 [ 2 1 20 16]-0.02291 +[ 3 1 16 8]-0.02291 [ 4 1 20 8]-0.02291 [ 2 1 16 11]-0.02291 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 216 symmetry allowed elements): 0.1399527220. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.076077156166 -74.425232645444 DIIS + 1 -0.088997988769 -74.438153478047 DIIS + 2 -0.091521357742 -74.440676847020 DIIS + 3 -0.092329027932 -74.441484517210 DIIS + 4 -0.092408579854 -74.441564069132 DIIS + 5 -0.092411231610 -74.441566720888 DIIS + 6 -0.092410904227 -74.441566393506 DIIS + 7 -0.092411094514 -74.441566583792 DIIS + 8 -0.092411099644 -74.441566588922 DIIS + 9 -0.092411096261 -74.441566585539 DIIS + 10 -0.092411093744 -74.441566583022 DIIS + 11 -0.092411093179 -74.441566582457 DIIS + 12 -0.092411093099 -74.441566582378 DIIS + 13 -0.092411093093 -74.441566582371 DIIS + 14 -0.092411093092 -74.441566582371 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000021798563380 + @TRPS2-I, E4ST B 0.000015770010613 + E(CCSD) = -74.441566582371 + E(CCSD(T)) = -74.442377907532 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.05 seconds. +--executable xvcc finished with status 0 in 0.14 seconds (walltime). + The final electronic energy is -74.442377907531906 a.u. + This computation required 36.62 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 09:07:41 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt b/O+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..3b2284a --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDT.txt @@ -0,0 +1,1178 @@ +Starting run at: Tue Mar 19 09:41:02 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra319 + Tue Mar 19 09:41:03 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 80 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 2.59 seconds. +--executable xjoda finished with status 0 in 2.63 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 6 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 6.959000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 7 5 + 63.4200000000000 6.044000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.03 SECONDS. + @TWOEL-I, 19479 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 132339 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 82795 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 286616 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 521229. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.85/ 1.36 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.90/ 2.34 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 2.39 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 80 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 20 + 2 11 + 3 11 + 4 8 + 5 11 + 6 8 + 7 8 + 8 3 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 390598 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.408887938312034 0.8865464816D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.299798919994601 0.8770281747D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.137978180968332 0.1827945640D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.346343095320094 0.8472051448D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.369463322162318 0.2245593374D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.371194794778049 0.4170554147D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.371246373148409 0.4914601679D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.371247425768644 0.1235233839D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.371248022667089 0.5042962907D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.371248022911686 0.1430566566D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.371248022912127 0.5456164576D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.371248022912098 0.1208758485D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.371248022912098 0.1174644784D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.371248022912283 0.4198463799D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4119808727 -582.6496208795 Ag Ag (1) + 2 2 -2.0586964001 -56.0199770469 Ag Ag (1) + 3 51 -1.3267116482 -36.1016593191 T1u B1u (5) + 4 32 -1.3267116482 -36.1016593191 T1u B3u (3) + 5 21 -1.3267116482 -36.1016593191 T1u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1339508907 -3.6449890434 Ag Ag (1) + 7 22 -0.0846193774 -2.3026103213 T1u B2u (2) + 8 52 -0.0846193774 -2.3026103213 T1u B1u (5) + 9 33 -0.0846193774 -2.3026103213 T1u B3u (3) + 10 62 0.1653385675 4.4990911521 Hg B3g (6) + 11 43 0.1653385675 4.4990911521 Hg B1g (4) + 12 4 0.1653385675 4.4990911521 Hg Ag (1) + 13 70 0.1653385675 4.4990911521 Hg B2g (7) + 14 5 0.1653385675 4.4990911521 Hg Ag (1) + 15 34 0.3237441199 8.8095253690 T1u B3u (3) + 16 23 0.3237441199 8.8095253690 T1u B2u (2) + 17 53 0.3237441199 8.8095253690 T1u B1u (5) + 18 6 0.4799955686 13.0613434474 Ag Ag (1) + 19 35 0.9568156728 26.0362781144 u B3u (3) + 20 24 0.9568156728 26.0362781144 u B2u (2) + 21 78 0.9568156728 26.0362781144 u Au (8) + 22 25 0.9568156728 26.0362781144 u B2u (2) + 23 54 0.9568156728 26.0362781144 u B1u (5) + 24 36 0.9568156728 26.0362781144 u B3u (3) + 25 55 0.9568156728 26.0362781144 u B1u (5) + 26 63 1.0372883101 28.2260499027 Hg B3g (6) + 27 7 1.0372883101 28.2260499027 Hg Ag (1) + 28 44 1.0372883101 28.2260499027 Hg B1g (4) + 29 71 1.0372883101 28.2260499027 Hg B2g (7) + 30 8 1.0372883101 28.2260499027 Hg Ag (1) + 31 37 2.1365457728 58.1383661756 T1u B3u (3) + 32 56 2.1365457728 58.1383661756 T1u B1u (5) + 33 26 2.1365457728 58.1383661756 T1u B2u (2) + 34 9 3.1576333472 85.9235716465 g Ag (1) + 35 10 3.1576333472 85.9235716465 g Ag (1) + 36 64 3.1576333472 85.9235716465 g B3g (6) + 37 72 3.1576333472 85.9235716465 g B2g (7) + 38 45 3.1576333472 85.9235716465 g B1g (4) + 39 11 3.1576333472 85.9235716465 g Ag (1) + 40 65 3.1576333472 85.9235716465 g B3g (6) + 41 73 3.1576333472 85.9235716465 g B2g (7) + 42 46 3.1576333472 85.9235716465 g B1g (4) + 43 12 3.3117596319 90.1175610727 Ag Ag (1) + 44 57 3.4815789583 94.7385798709 u B1u (5) + 45 27 3.4815789583 94.7385798709 u B2u (2) + 46 38 3.4815789583 94.7385798709 u B3u (3) + 47 79 3.4815789583 94.7385798709 u Au (8) + 48 28 3.4815789583 94.7385798709 u B2u (2) + 49 39 3.4815789583 94.7385798709 u B3u (3) + 50 58 3.4815789583 94.7385798709 u B1u (5) + 51 74 3.6746913182 99.9934343361 Hg B2g (7) + 52 47 3.6746913182 99.9934343361 Hg B1g (4) + 53 13 3.6746913182 99.9934343361 Hg Ag (1) + 54 66 3.6746913182 99.9934343361 Hg B3g (6) + 55 14 3.6746913182 99.9934343361 Hg Ag (1) + 56 59 9.6421149916 262.3752878220 T1u B1u (5) + 57 29 9.6421149916 262.3752878220 T1u B2u (2) + 58 40 9.6421149916 262.3752878220 T1u B3u (3) + 59 15 9.9469515606 270.6703125779 g Ag (1) + 60 67 9.9469515606 270.6703125779 g B3g (6) + 61 16 9.9469515606 270.6703125779 g Ag (1) + 62 75 9.9469515606 270.6703125779 g B2g (7) + 63 48 9.9469515606 270.6703125779 g B1g (4) + 64 49 9.9469515606 270.6703125779 g B1g (4) + 65 68 9.9469515606 270.6703125779 g B3g (6) + 66 76 9.9469515606 270.6703125779 g B2g (7) + 67 17 9.9469515606 270.6703125779 g Ag (1) + 68 41 11.1178327738 302.5316101859 u B3u (3) + 69 30 11.1178327738 302.5316101859 u B2u (2) + 70 60 11.1178327738 302.5316101859 u B1u (5) + 71 42 11.1178327738 302.5316101859 u B3u (3) + 72 80 11.1178327738 302.5316101859 u Au (8) + 73 61 11.1178327738 302.5316101859 u B1u (5) + 74 31 11.1178327738 302.5316101859 u B2u (2) + 75 18 11.9065071546 323.9925311383 Hg Ag (1) + 76 69 11.9065071546 323.9925311383 Hg B3g (6) + 77 77 11.9065071546 323.9925311383 Hg B2g (7) + 78 19 11.9065071546 323.9925311383 Hg Ag (1) + 79 50 11.9065071546 323.9925311383 Hg B1g (4) + 80 20 39.7303589401 1081.1180297398 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2820918388 -579.1151605798 Ag Ag (1) + 2 2 -1.5428131320 -41.9820796487 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 51 -0.3831921977 -10.4271898079 T1u B1u (5) + 4 32 -0.3831921977 -10.4271898079 T1u B3u (3) + 5 21 -0.3831921977 -10.4271898079 T1u B2u (2) + 6 3 -0.1181227364 -3.2142830678 Ag Ag (1) + 7 52 -0.0593842924 -1.6159287474 T1u B1u (5) + 8 22 -0.0593842924 -1.6159287474 T1u B2u (2) + 9 33 -0.0593842924 -1.6159287474 T1u B3u (3) + 10 43 0.1820187485 4.9529819509 Hg B1g (4) + 11 70 0.1820187485 4.9529819509 Hg B2g (7) + 12 62 0.1820187485 4.9529819509 Hg B3g (6) + 13 4 0.1820187485 4.9529819509 Hg Ag (1) + 14 5 0.1820187485 4.9529819509 Hg Ag (1) + 15 34 0.4223401879 11.4924607795 T1u B3u (3) + 16 23 0.4223401879 11.4924607795 T1u B2u (2) + 17 53 0.4223401879 11.4924607795 T1u B1u (5) + 18 6 0.5409582508 14.7202223649 Ag Ag (1) + 19 35 0.9702684437 26.4023466234 u B3u (3) + 20 24 0.9702684437 26.4023466234 u B2u (2) + 21 36 0.9702684437 26.4023466234 u B3u (3) + 22 78 0.9702684437 26.4023466234 u Au (8) + 23 54 0.9702684437 26.4023466234 u B1u (5) + 24 25 0.9702684437 26.4023466234 u B2u (2) + 25 55 0.9702684437 26.4023466234 u B1u (5) + 26 7 1.1443174584 31.1384610923 Hg Ag (1) + 27 71 1.1443174584 31.1384610923 Hg B2g (7) + 28 44 1.1443174584 31.1384610923 Hg B1g (4) + 29 63 1.1443174584 31.1384610923 Hg B3g (6) + 30 8 1.1443174584 31.1384610923 Hg Ag (1) + 31 37 2.3158273421 63.0168656933 T1u B3u (3) + 32 56 2.3158273421 63.0168656933 T1u B1u (5) + 33 26 2.3158273421 63.0168656933 T1u B2u (2) + 34 9 3.1818926260 86.5837001850 g Ag (1) + 35 10 3.1818926260 86.5837001850 g Ag (1) + 36 64 3.1818926260 86.5837001850 g B3g (6) + 37 72 3.1818926260 86.5837001850 g B2g (7) + 38 11 3.1818926260 86.5837001850 g Ag (1) + 39 45 3.1818926260 86.5837001850 g B1g (4) + 40 73 3.1818926260 86.5837001850 g B2g (7) + 41 65 3.1818926260 86.5837001850 g B3g (6) + 42 46 3.1818926260 86.5837001850 g B1g (4) + 43 12 3.4491282979 93.8555525097 Ag Ag (1) + 44 57 3.5567201459 96.7832755353 u B1u (5) + 45 38 3.5567201459 96.7832755353 u B3u (3) + 46 39 3.5567201459 96.7832755353 u B3u (3) + 47 27 3.5567201459 96.7832755353 u B2u (2) + 48 79 3.5567201459 96.7832755353 u Au (8) + 49 28 3.5567201459 96.7832755353 u B2u (2) + 50 58 3.5567201459 96.7832755353 u B1u (5) + 51 74 3.8695183059 105.2949461958 Hg B2g (7) + 52 47 3.8695183059 105.2949461958 Hg B1g (4) + 53 13 3.8695183059 105.2949461958 Hg Ag (1) + 54 66 3.8695183059 105.2949461958 Hg B3g (6) + 55 14 3.8695183059 105.2949461958 Hg Ag (1) + 56 40 9.7924918530 266.4672502522 T1u B3u (3) + 57 29 9.7924918530 266.4672502522 T1u B2u (2) + 58 59 9.7924918530 266.4672502522 T1u B1u (5) + 59 15 10.0221307289 272.7160417503 g Ag (1) + 60 67 10.0221307289 272.7160417503 g B3g (6) + 61 16 10.0221307289 272.7160417503 g Ag (1) + 62 75 10.0221307289 272.7160417503 g B2g (7) + 63 48 10.0221307289 272.7160417503 g B1g (4) + 64 68 10.0221307289 272.7160417503 g B1g (6) + 65 49 10.0221307289 272.7160417503 g B3g (4) + 66 76 10.0221307289 272.7160417503 g B2g (7) + 67 17 10.0221307289 272.7160417503 g Ag (1) + 68 30 11.2492071129 306.1064876958 u B2u (2) + 69 60 11.2492071129 306.1064876958 u B3u (5) + 70 41 11.2492071129 306.1064876958 u B1u (3) + 71 80 11.2492071129 306.1064876958 u Au (8) + 72 42 11.2492071129 306.1064876958 u B3u (3) + 73 61 11.2492071129 306.1064876958 u B1u (5) + 74 31 11.2492071129 306.1064876958 u B2u (2) + 75 18 12.0737759887 328.5441475143 Hg Ag (1) + 76 77 12.0737759887 328.5441475143 Hg B2g (7) + 77 69 12.0737759887 328.5441475143 Hg B3g (6) + 78 50 12.0737759887 328.5441475143 Hg B1g (4) + 79 19 12.0737759887 328.5441475143 Hg Ag (1) + 80 20 39.8058295013 1083.1716881160 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 7.06/ 1.63 seconds. +--executable xvscf finished with status 0 in 1.67 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 79 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 79 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 19479 AO integrals were read. + 26797 MO integrals (Spin case AAAA) were written to HF2AA. + 26797 MO integrals (Spin case BBBB) were written to HF2BB. + 53092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 82795 AO integrals were read. + 99456 MO integrals (Spin case AAAA) were written to HF2AA. + 99456 MO integrals (Spin case BBBB) were written to HF2BB. + 198912 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 132339 AO integrals were read. + 168582 MO integrals (Spin case AAAA) were written to HF2AA. + 168582 MO integrals (Spin case BBBB) were written to HF2BB. + 334506 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 286616 AO integrals were read. + 340539 MO integrals (Spin case AAAA) were written to HF2AA. + 340539 MO integrals (Spin case BBBB) were written to HF2BB. + 681078 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0586964 1 41 11.1178328 3 + 2 -1.3267116 2 42 11.1178328 3 + 3 -1.3267116 3 43 0.1653386 4 + 4 -1.3267116 5 44 1.0372883 4 + 5 -0.1339509 1 45 3.1576333 4 + 6 0.1653386 1 46 3.1576333 4 + 7 0.1653386 1 47 3.6746913 4 + 8 0.4799956 1 48 9.9469516 4 + 9 1.0372883 1 49 9.9469516 4 + 10 1.0372883 1 50 11.9065072 4 + 11 3.1576333 1 51 -0.0846194 5 + 12 3.1576333 1 52 0.3237441 5 + 13 3.1576333 1 53 0.9568157 5 + 14 3.3117596 1 54 0.9568157 5 + 15 3.6746913 1 55 2.1365458 5 + 16 3.6746913 1 56 3.4815790 5 + 17 9.9469516 1 57 3.4815790 5 + 18 9.9469516 1 58 9.6421150 5 + 19 9.9469516 1 59 11.1178328 5 + 20 11.9065072 1 60 11.1178328 5 + 21 11.9065072 1 61 0.1653386 6 + 22 39.7303589 1 62 1.0372883 6 + 23 -0.0846194 2 63 3.1576333 6 + 24 0.3237441 2 64 3.1576333 6 + 25 0.9568157 2 65 3.6746913 6 + 26 0.9568157 2 66 9.9469516 6 + 27 2.1365458 2 67 9.9469516 6 + 28 3.4815790 2 68 11.9065072 6 + 29 3.4815790 2 69 0.1653386 7 + 30 9.6421150 2 70 1.0372883 7 + 31 11.1178328 2 71 3.1576333 7 + 32 11.1178328 2 72 3.1576333 7 + 33 -0.0846194 3 73 3.6746913 7 + 34 0.3237441 3 74 9.9469516 7 + 35 0.9568157 3 75 9.9469516 7 + 36 0.9568157 3 76 11.9065072 7 + 37 2.1365458 3 77 0.9568157 8 + 38 3.4815790 3 78 3.4815790 8 + 39 3.4815790 3 79 11.1178328 8 + 40 9.6421150 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5428131 1 41 11.2492071 3 + 2 -0.1181227 1 42 0.1820187 4 + 3 0.1820187 1 43 1.1443175 4 + 4 0.1820187 1 44 3.1818926 4 + 5 0.5409583 1 45 3.1818926 4 + 6 1.1443175 1 46 3.8695183 4 + 7 1.1443175 1 47 10.0221307 4 + 8 3.1818926 1 48 10.0221307 4 + 9 3.1818926 1 49 12.0737760 4 + 10 3.1818926 1 50 -0.3831922 5 + 11 3.4491283 1 51 -0.0593843 5 + 12 3.8695183 1 52 0.4223402 5 + 13 3.8695183 1 53 0.9702684 5 + 14 10.0221307 1 54 0.9702684 5 + 15 10.0221307 1 55 2.3158273 5 + 16 10.0221307 1 56 3.5567201 5 + 17 12.0737760 1 57 3.5567201 5 + 18 12.0737760 1 58 9.7924919 5 + 19 39.8058295 1 59 11.2492071 5 + 20 -0.3831922 2 60 11.2492071 5 + 21 -0.0593843 2 61 0.1820187 6 + 22 0.4223402 2 62 1.1443175 6 + 23 0.9702684 2 63 3.1818926 6 + 24 0.9702684 2 64 3.1818926 6 + 25 2.3158273 2 65 3.8695183 6 + 26 3.5567201 2 66 10.0221307 6 + 27 3.5567201 2 67 10.0221307 6 + 28 9.7924919 2 68 12.0737760 6 + 29 11.2492071 2 69 0.1820187 7 + 30 11.2492071 2 70 1.1443175 7 + 31 -0.3831922 3 71 3.1818926 7 + 32 -0.0593843 3 72 3.1818926 7 + 33 0.4223402 3 73 3.8695183 7 + 34 0.9702684 3 74 10.0221307 7 + 35 0.9702684 3 75 10.0221307 7 + 36 2.3158273 3 76 12.0737760 7 + 37 3.5567201 3 77 0.9702684 8 + 38 3.5567201 3 78 3.5567201 8 + 39 9.7924919 3 79 11.2492071 8 + 40 11.2492071 3 +------------------------------------------------------------------------ + -2.05869640008437 -1.32671164815216 -1.32671164815216 + -1.32671164815216 -0.133950890693993 0.165338567537922 + 0.165338567537925 0.479995568595803 1.03728831010697 + 1.03728831010697 3.15763334717256 3.15763334717256 + 3.15763334717258 3.31175963191456 3.67469131819773 + 3.67469131819775 9.94695156064425 9.94695156064427 + 9.94695156064430 11.9065071545877 11.9065071545877 + 39.7303589401419 -8.461937739412187E-002 0.323744119861185 + 0.956815672751458 0.956815672751460 2.13654577281075 + 3.48157895827307 3.48157895827307 9.64211499155341 + 11.1178327738351 11.1178327738352 -8.461937739412063E-002 + 0.323744119861180 0.956815672751455 0.956815672751461 + 2.13654577281074 3.48157895827307 3.48157895827307 + 9.64211499155346 11.1178327738351 11.1178327738352 + 0.165338567537919 1.03728831010697 3.15763334717258 + 3.15763334717258 3.67469131819772 9.94695156064427 + 9.94695156064428 11.9065071545877 -8.461937739412174E-002 + 0.323744119861188 0.956815672751460 0.956815672751461 + 2.13654577281074 3.48157895827306 3.48157895827308 + 9.64211499155338 11.1178327738352 11.1178327738352 + 0.165338567537915 1.03728831010697 3.15763334717257 + 3.15763334717258 3.67469131819773 9.94695156064426 + 9.94695156064428 11.9065071545877 0.165338567537923 + 1.03728831010697 3.15763334717257 3.15763334717258 + 3.67469131819771 9.94695156064427 9.94695156064429 + 11.9065071545877 0.956815672751458 3.48157895827307 + 11.1178327738352 + -1.54281313197276 -0.118122736374908 0.182018748480346 + 0.182018748480349 0.540958250763000 1.14431745841588 + 1.14431745841589 3.18189262604841 3.18189262604842 + 3.18189262604843 3.44912829788969 3.86951830592422 + 3.86951830592425 10.0221307289467 10.0221307289467 + 10.0221307289467 12.0737759887018 12.0737759887018 + 39.8058295013398 -0.383192197712783 -5.938429236264750E-002 + 0.422340187949074 0.970268443734499 0.970268443734501 + 2.31582734207200 3.55672014585358 3.55672014585359 + 9.79249185295757 11.2492071129246 11.2492071129246 + -0.383192197712785 -5.938429236264677E-002 0.422340187949065 + 0.970268443734496 0.970268443734499 2.31582734207200 + 3.55672014585358 3.55672014585358 9.79249185295755 + 11.2492071129246 11.2492071129246 0.182018748480340 + 1.14431745841589 3.18189262604843 3.18189262604844 + 3.86951830592422 10.0221307289467 10.0221307289467 + 12.0737759887018 -0.383192197712786 -5.938429236264870E-002 + 0.422340187949079 0.970268443734500 0.970268443734501 + 2.31582734207200 3.55672014585357 3.55672014585359 + 9.79249185295762 11.2492071129246 11.2492071129246 + 0.182018748480343 1.14431745841589 3.18189262604842 + 3.18189262604843 3.86951830592423 10.0221307289467 + 10.0221307289467 12.0737759887018 0.182018748480342 + 1.14431745841588 3.18189262604843 3.18189262604843 + 3.86951830592421 10.0221307289467 10.0221307289467 + 12.0737759887018 0.970268443734499 3.55672014585358 + 11.2492071129246 + @CHECKOUT-I, Total execution time (CPU/WALL): 10.32/ 176.43 seconds. +--executable xvtran finished with status 0 in 176.46 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 516003 + PPPH 109020 + PPHH 6012 + PHPH 3906 + PHHH 417 + HHHH 16 + + TOTAL 635374 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 602919 + PPPH 31470 + PPHH 483 + PHPH 483 + PHHH 18 + HHHH 1 + + TOTAL 635374 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 1112526 + PPPH1H 117972 + PPPH2H 29106 + PPHH 3141 + PHPH1P 450 + PHPH2P 4212 + PHHH1P 48 + PHHH2P 129 + HHHH 4 + + TOTAL 1267588 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.371248022912 a.u. + E2(AA) = -0.031514874749 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.077064645617 a.u. + E2(SINGLE) = -0.002970037227 a.u. + E2(TOT) = -0.108579520366 a.u. + Total MP2 energy = -74.482797580506 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 44 9]-0.01204 [ 4 3 70 10] 0.01188 [ 4 2 55 27]-0.01107 +[ 4 3 55 37]-0.01107 [ 3 2 37 27]-0.01107 [ 4 3 52 34]-0.01064 +[ 4 2 52 24]-0.01064 [ 3 2 34 24]-0.01064 [ 4 3 52 37]-0.00936 +[ 4 3 55 34]-0.00936 [ 3 2 37 24]-0.00936 [ 4 2 52 27]-0.00936 +[ 4 2 55 24]-0.00936 [ 3 2 34 27]-0.00936 [ 3 2 47 15] 0.00909 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2106 symmetry allowed elements): 0.0678779575. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 10 50]-0.02241 [ 2 1 9 20]-0.02213 [ 3 1 70 50]-0.01997 +[ 3 1 44 20]-0.01997 [ 2 1 62 50]-0.01997 [ 2 1 44 31]-0.01997 +[ 4 1 62 20]-0.01997 [ 4 1 70 31]-0.01997 [ 3 1 9 31] 0.01670 +[ 4 1 16 50] 0.01635 [ 3 1 10 31] 0.01591 [ 2 1 15 20]-0.01581 +[ 2 1 65 50] 0.01445 [ 2 1 47 31] 0.01445 [ 4 1 65 20] 0.01445 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3141 symmetry allowed elements): 0.1166952190. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.59/ 51.14 seconds. +--executable xintprc finished with status 0 in 51.20 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.111605206360 a.u. + transposing abij + The total correlation energy is -0.124018823985 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.49322674E-02. + Largest element of DIIS residual : -0.49322674E-02. + transposing abij + The total correlation energy is -0.126457956576 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.14341268E-02. + Largest element of DIIS residual : -0.68788975E-03. + transposing abij + The total correlation energy is -0.127301347461 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.36550368E-03. + Largest element of DIIS residual : -0.31794253E-03. + transposing abij + The total correlation energy is -0.127401525682 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.12789114E-03. + Largest element of DIIS residual : -0.74117744E-04. + transposing abij + The total correlation energy is -0.127412433153 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.36013019E-04. + Largest element of DIIS residual : -0.11149504E-04. + transposing abij + The total correlation energy is -0.127413112714 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.75771301E-05. + Largest element of DIIS residual : -0.57373672E-05. + transposing abij + The total correlation energy is -0.127413777453 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.12266301E-05. + Largest element of DIIS residual : -0.53455799E-06. + transposing abij + The total correlation energy is -0.127413876484 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.22555741E-06. + Largest element of DIIS residual : -0.80776539E-07. + transposing abij + The total correlation energy is -0.127413891512 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.43700894E-07. + Largest element of DIIS residual : -0.38410954E-07. + transposing abij + The total correlation energy is -0.127413894323 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.16844313E-07. + Largest element of DIIS residual : -0.11137746E-07. + transposing abij + The total correlation energy is -0.127413896309 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.39008866E-08. + Largest element of DIIS residual : -0.15819805E-08. + transposing abij + The total correlation energy is -0.127413897104 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.15954326E-08. + Largest element of DIIS residual : -0.65437798E-09. + transposing abij + The total correlation energy is -0.127413897449 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.55180789E-09. + Largest element of DIIS residual : -0.49794171E-09. + transposing abij + The total correlation energy is -0.127413897599 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.26385041E-09. + Largest element of DIIS residual : 0.79004834E-10. + transposing abij + The total correlation energy is -0.127413897660 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.21922394E-10. + Largest element of DIIS residual : -0.97104706E-11. + Amplitude equations converged in 15iterations. + The total correlation energy is -0.127413897661 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ]-0.02034 [ 1 5 ] 0.01528 [ 1 14 ] 0.00830 +[ 3 37 ] 0.00180 [ 4 55 ] 0.00180 [ 2 27 ] 0.00180 +[ 2 23 ]-0.00092 [ 4 51 ]-0.00092 [ 3 33 ]-0.00092 +[ 3 40 ] 0.00036 [ 4 58 ] 0.00036 [ 2 30 ] 0.00036 +[ 2 24 ]-0.00016 [ 4 52 ]-0.00016 [ 3 34 ]-0.00016 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 48 symmetry allowed elements): 0.0269949939. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 52 24]-0.01264 [ 4 3 52 34]-0.01264 [ 3 2 34 24]-0.01264 +[ 4 2 55 27]-0.01260 [ 4 3 55 37]-0.01260 [ 3 2 37 27]-0.01260 +[ 3 2 44 9]-0.01257 [ 4 3 70 10] 0.01241 [ 4 3 52 37]-0.01100 +[ 3 2 37 24]-0.01100 [ 4 3 55 34]-0.01100 [ 4 2 52 27]-0.01100 +[ 4 2 55 24]-0.01100 [ 3 2 34 27]-0.01100 [ 3 2 47 15] 0.00943 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2106 symmetry allowed elements): 0.0749594007. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ] 0.02337 [ 1 2 ]-0.02008 [ 1 11 ]-0.00553 +[ 1 19 ]-0.00033 [ 1 18 ] 0.00000 [ 1 4 ] 0.00000 +[ 1 17 ]-0.00000 [ 1 6 ]-0.00000 [ 1 3 ]-0.00000 +[ 1 15 ]-0.00000 [ 1 12 ]-0.00000 [ 1 9 ] 0.00000 +[ 1 8 ]-0.00000 [ 1 16 ] 0.00000 [ 1 14 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 18 symmetry allowed elements): 0.0313024892. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 10 50]-0.02951 [ 2 1 9 20]-0.02913 [ 2 1 62 50]-0.02630 +[ 2 1 44 31]-0.02630 [ 3 1 70 50]-0.02630 [ 4 1 62 20]-0.02630 +[ 3 1 44 20]-0.02630 [ 4 1 70 31]-0.02630 [ 3 1 9 31] 0.02198 +[ 3 1 10 31] 0.02095 [ 4 1 16 50] 0.01920 [ 2 1 15 20]-0.01857 +[ 2 1 65 50] 0.01696 [ 2 1 47 31] 0.01696 [ 3 1 73 50] 0.01696 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3141 symmetry allowed elements): 0.1456992098. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.111605206360 -74.482853229272 DIIS + 1 -0.124018823985 -74.495266846898 DIIS + 2 -0.126457956576 -74.497705979488 DIIS + 3 -0.127301347461 -74.498549370373 DIIS + 4 -0.127401525682 -74.498649548595 DIIS + 5 -0.127412433153 -74.498660456065 DIIS + 6 -0.127413112714 -74.498661135627 DIIS + 7 -0.127413777453 -74.498661800366 DIIS + 8 -0.127413876484 -74.498661899397 DIIS + 9 -0.127413891512 -74.498661914425 DIIS + 10 -0.127413894323 -74.498661917235 DIIS + 11 -0.127413896309 -74.498661919221 DIIS + 12 -0.127413897104 -74.498661920016 DIIS + 13 -0.127413897449 -74.498661920361 DIIS + 14 -0.127413897599 -74.498661920512 DIIS + 15 -0.127413897661 -74.498661920574 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.37124802291228 a.u. + The correlation energy is -0.12741389766125 a.u. + The total energy is -74.49866192057353 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 166.26/ 23.15 seconds. +--executable xvcc finished with status 0 in 23.18 seconds (walltime). + The final electronic energy is -74.498661920573525 a.u. + This computation required 257.68 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 09:45:20 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt b/O+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..b7e1091 --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aVQZ-EMSL_CCSDpT.txt @@ -0,0 +1,1159 @@ +Starting run at: Tue Mar 19 09:41:03 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra316 + Tue Mar 19 09:41:04 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 80 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.30/ 7.47 seconds. +--executable xjoda finished with status 0 in 7.54 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 6 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 6.959000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 7 5 + 63.4200000000000 6.044000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.08 SECONDS. + @TWOEL-I, 19479 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 132339 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 82795 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 286616 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 521229. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1.04/ 1.38 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.09/ 2.34 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 2.39 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 80 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 20 + 2 11 + 3 11 + 4 8 + 5 11 + 6 8 + 7 8 + 8 3 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 390598 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.408887938312034 0.8865464816D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.299798919994601 0.8770281747D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.137978180968332 0.1827945640D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.346343095320094 0.8472051448D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.369463322162318 0.2245593374D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.371194794778049 0.4170554147D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.371246373148409 0.4914601679D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.371247425768644 0.1235233839D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.371248022667089 0.5042962907D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.371248022911686 0.1430566566D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.371248022912127 0.5456164576D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.371248022912098 0.1208758485D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.371248022912098 0.1174644784D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.371248022912283 0.4198463799D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4119808727 -582.6496208795 Ag Ag (1) + 2 2 -2.0586964001 -56.0199770469 Ag Ag (1) + 3 51 -1.3267116482 -36.1016593191 T1u B1u (5) + 4 32 -1.3267116482 -36.1016593191 T1u B3u (3) + 5 21 -1.3267116482 -36.1016593191 T1u B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1339508907 -3.6449890434 Ag Ag (1) + 7 22 -0.0846193774 -2.3026103213 T1u B2u (2) + 8 52 -0.0846193774 -2.3026103213 T1u B1u (5) + 9 33 -0.0846193774 -2.3026103213 T1u B3u (3) + 10 62 0.1653385675 4.4990911521 Hg B3g (6) + 11 43 0.1653385675 4.4990911521 Hg B1g (4) + 12 4 0.1653385675 4.4990911521 Hg Ag (1) + 13 70 0.1653385675 4.4990911521 Hg B2g (7) + 14 5 0.1653385675 4.4990911521 Hg Ag (1) + 15 34 0.3237441199 8.8095253690 T1u B3u (3) + 16 23 0.3237441199 8.8095253690 T1u B2u (2) + 17 53 0.3237441199 8.8095253690 T1u B1u (5) + 18 6 0.4799955686 13.0613434474 Ag Ag (1) + 19 35 0.9568156728 26.0362781144 u B3u (3) + 20 24 0.9568156728 26.0362781144 u B2u (2) + 21 78 0.9568156728 26.0362781144 u Au (8) + 22 25 0.9568156728 26.0362781144 u B2u (2) + 23 54 0.9568156728 26.0362781144 u B1u (5) + 24 36 0.9568156728 26.0362781144 u B3u (3) + 25 55 0.9568156728 26.0362781144 u B1u (5) + 26 63 1.0372883101 28.2260499027 Hg B3g (6) + 27 7 1.0372883101 28.2260499027 Hg Ag (1) + 28 44 1.0372883101 28.2260499027 Hg B1g (4) + 29 71 1.0372883101 28.2260499027 Hg B2g (7) + 30 8 1.0372883101 28.2260499027 Hg Ag (1) + 31 37 2.1365457728 58.1383661756 T1u B3u (3) + 32 56 2.1365457728 58.1383661756 T1u B1u (5) + 33 26 2.1365457728 58.1383661756 T1u B2u (2) + 34 9 3.1576333472 85.9235716465 g Ag (1) + 35 10 3.1576333472 85.9235716465 g Ag (1) + 36 64 3.1576333472 85.9235716465 g B3g (6) + 37 72 3.1576333472 85.9235716465 g B2g (7) + 38 45 3.1576333472 85.9235716465 g B1g (4) + 39 11 3.1576333472 85.9235716465 g Ag (1) + 40 65 3.1576333472 85.9235716465 g B3g (6) + 41 73 3.1576333472 85.9235716465 g B2g (7) + 42 46 3.1576333472 85.9235716465 g B1g (4) + 43 12 3.3117596319 90.1175610727 Ag Ag (1) + 44 57 3.4815789583 94.7385798709 u B1u (5) + 45 27 3.4815789583 94.7385798709 u B2u (2) + 46 38 3.4815789583 94.7385798709 u B3u (3) + 47 79 3.4815789583 94.7385798709 u Au (8) + 48 28 3.4815789583 94.7385798709 u B2u (2) + 49 39 3.4815789583 94.7385798709 u B3u (3) + 50 58 3.4815789583 94.7385798709 u B1u (5) + 51 74 3.6746913182 99.9934343361 Hg B2g (7) + 52 47 3.6746913182 99.9934343361 Hg B1g (4) + 53 13 3.6746913182 99.9934343361 Hg Ag (1) + 54 66 3.6746913182 99.9934343361 Hg B3g (6) + 55 14 3.6746913182 99.9934343361 Hg Ag (1) + 56 59 9.6421149916 262.3752878220 T1u B1u (5) + 57 29 9.6421149916 262.3752878220 T1u B2u (2) + 58 40 9.6421149916 262.3752878220 T1u B3u (3) + 59 15 9.9469515606 270.6703125779 g Ag (1) + 60 67 9.9469515606 270.6703125779 g B3g (6) + 61 16 9.9469515606 270.6703125779 g Ag (1) + 62 75 9.9469515606 270.6703125779 g B2g (7) + 63 48 9.9469515606 270.6703125779 g B1g (4) + 64 49 9.9469515606 270.6703125779 g B1g (4) + 65 68 9.9469515606 270.6703125779 g B3g (6) + 66 76 9.9469515606 270.6703125779 g B2g (7) + 67 17 9.9469515606 270.6703125779 g Ag (1) + 68 41 11.1178327738 302.5316101859 u B3u (3) + 69 30 11.1178327738 302.5316101859 u B2u (2) + 70 60 11.1178327738 302.5316101859 u B1u (5) + 71 42 11.1178327738 302.5316101859 u B3u (3) + 72 80 11.1178327738 302.5316101859 u Au (8) + 73 61 11.1178327738 302.5316101859 u B1u (5) + 74 31 11.1178327738 302.5316101859 u B2u (2) + 75 18 11.9065071546 323.9925311383 Hg Ag (1) + 76 69 11.9065071546 323.9925311383 Hg B3g (6) + 77 77 11.9065071546 323.9925311383 Hg B2g (7) + 78 19 11.9065071546 323.9925311383 Hg Ag (1) + 79 50 11.9065071546 323.9925311383 Hg B1g (4) + 80 20 39.7303589401 1081.1180297398 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2820918388 -579.1151605798 Ag Ag (1) + 2 2 -1.5428131320 -41.9820796487 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 51 -0.3831921977 -10.4271898079 T1u B1u (5) + 4 32 -0.3831921977 -10.4271898079 T1u B3u (3) + 5 21 -0.3831921977 -10.4271898079 T1u B2u (2) + 6 3 -0.1181227364 -3.2142830678 Ag Ag (1) + 7 52 -0.0593842924 -1.6159287474 T1u B1u (5) + 8 22 -0.0593842924 -1.6159287474 T1u B2u (2) + 9 33 -0.0593842924 -1.6159287474 T1u B3u (3) + 10 43 0.1820187485 4.9529819509 Hg B1g (4) + 11 70 0.1820187485 4.9529819509 Hg B2g (7) + 12 62 0.1820187485 4.9529819509 Hg B3g (6) + 13 4 0.1820187485 4.9529819509 Hg Ag (1) + 14 5 0.1820187485 4.9529819509 Hg Ag (1) + 15 34 0.4223401879 11.4924607795 T1u B3u (3) + 16 23 0.4223401879 11.4924607795 T1u B2u (2) + 17 53 0.4223401879 11.4924607795 T1u B1u (5) + 18 6 0.5409582508 14.7202223649 Ag Ag (1) + 19 35 0.9702684437 26.4023466234 u B3u (3) + 20 24 0.9702684437 26.4023466234 u B2u (2) + 21 36 0.9702684437 26.4023466234 u B3u (3) + 22 78 0.9702684437 26.4023466234 u Au (8) + 23 54 0.9702684437 26.4023466234 u B1u (5) + 24 25 0.9702684437 26.4023466234 u B2u (2) + 25 55 0.9702684437 26.4023466234 u B1u (5) + 26 7 1.1443174584 31.1384610923 Hg Ag (1) + 27 71 1.1443174584 31.1384610923 Hg B2g (7) + 28 44 1.1443174584 31.1384610923 Hg B1g (4) + 29 63 1.1443174584 31.1384610923 Hg B3g (6) + 30 8 1.1443174584 31.1384610923 Hg Ag (1) + 31 37 2.3158273421 63.0168656933 T1u B3u (3) + 32 56 2.3158273421 63.0168656933 T1u B1u (5) + 33 26 2.3158273421 63.0168656933 T1u B2u (2) + 34 9 3.1818926260 86.5837001850 g Ag (1) + 35 10 3.1818926260 86.5837001850 g Ag (1) + 36 64 3.1818926260 86.5837001850 g B3g (6) + 37 72 3.1818926260 86.5837001850 g B2g (7) + 38 11 3.1818926260 86.5837001850 g Ag (1) + 39 45 3.1818926260 86.5837001850 g B1g (4) + 40 73 3.1818926260 86.5837001850 g B2g (7) + 41 65 3.1818926260 86.5837001850 g B3g (6) + 42 46 3.1818926260 86.5837001850 g B1g (4) + 43 12 3.4491282979 93.8555525097 Ag Ag (1) + 44 57 3.5567201459 96.7832755353 u B1u (5) + 45 38 3.5567201459 96.7832755353 u B3u (3) + 46 39 3.5567201459 96.7832755353 u B3u (3) + 47 27 3.5567201459 96.7832755353 u B2u (2) + 48 79 3.5567201459 96.7832755353 u Au (8) + 49 28 3.5567201459 96.7832755353 u B2u (2) + 50 58 3.5567201459 96.7832755353 u B1u (5) + 51 74 3.8695183059 105.2949461958 Hg B2g (7) + 52 47 3.8695183059 105.2949461958 Hg B1g (4) + 53 13 3.8695183059 105.2949461958 Hg Ag (1) + 54 66 3.8695183059 105.2949461958 Hg B3g (6) + 55 14 3.8695183059 105.2949461958 Hg Ag (1) + 56 40 9.7924918530 266.4672502522 T1u B3u (3) + 57 29 9.7924918530 266.4672502522 T1u B2u (2) + 58 59 9.7924918530 266.4672502522 T1u B1u (5) + 59 15 10.0221307289 272.7160417503 g Ag (1) + 60 67 10.0221307289 272.7160417503 g B3g (6) + 61 16 10.0221307289 272.7160417503 g Ag (1) + 62 75 10.0221307289 272.7160417503 g B2g (7) + 63 48 10.0221307289 272.7160417503 g B1g (4) + 64 68 10.0221307289 272.7160417503 g B1g (6) + 65 49 10.0221307289 272.7160417503 g B3g (4) + 66 76 10.0221307289 272.7160417503 g B2g (7) + 67 17 10.0221307289 272.7160417503 g Ag (1) + 68 30 11.2492071129 306.1064876958 u B2u (2) + 69 60 11.2492071129 306.1064876958 u B3u (5) + 70 41 11.2492071129 306.1064876958 u B1u (3) + 71 80 11.2492071129 306.1064876958 u Au (8) + 72 42 11.2492071129 306.1064876958 u B3u (3) + 73 61 11.2492071129 306.1064876958 u B1u (5) + 74 31 11.2492071129 306.1064876958 u B2u (2) + 75 18 12.0737759887 328.5441475143 Hg Ag (1) + 76 77 12.0737759887 328.5441475143 Hg B2g (7) + 77 69 12.0737759887 328.5441475143 Hg B3g (6) + 78 50 12.0737759887 328.5441475143 Hg B1g (4) + 79 19 12.0737759887 328.5441475143 Hg Ag (1) + 80 20 39.8058295013 1083.1716881160 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 4.35/ 1.07 seconds. +--executable xvscf finished with status 0 in 1.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 79 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 79 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 19479 AO integrals were read. + 26797 MO integrals (Spin case AAAA) were written to HF2AA. + 26797 MO integrals (Spin case BBBB) were written to HF2BB. + 53092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 82795 AO integrals were read. + 99456 MO integrals (Spin case AAAA) were written to HF2AA. + 99456 MO integrals (Spin case BBBB) were written to HF2BB. + 198912 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 132339 AO integrals were read. + 168582 MO integrals (Spin case AAAA) were written to HF2AA. + 168582 MO integrals (Spin case BBBB) were written to HF2BB. + 334506 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 286616 AO integrals were read. + 340539 MO integrals (Spin case AAAA) were written to HF2AA. + 340539 MO integrals (Spin case BBBB) were written to HF2BB. + 681078 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0586964 1 41 11.1178328 3 + 2 -1.3267116 2 42 11.1178328 3 + 3 -1.3267116 3 43 0.1653386 4 + 4 -1.3267116 5 44 1.0372883 4 + 5 -0.1339509 1 45 3.1576333 4 + 6 0.1653386 1 46 3.1576333 4 + 7 0.1653386 1 47 3.6746913 4 + 8 0.4799956 1 48 9.9469516 4 + 9 1.0372883 1 49 9.9469516 4 + 10 1.0372883 1 50 11.9065072 4 + 11 3.1576333 1 51 -0.0846194 5 + 12 3.1576333 1 52 0.3237441 5 + 13 3.1576333 1 53 0.9568157 5 + 14 3.3117596 1 54 0.9568157 5 + 15 3.6746913 1 55 2.1365458 5 + 16 3.6746913 1 56 3.4815790 5 + 17 9.9469516 1 57 3.4815790 5 + 18 9.9469516 1 58 9.6421150 5 + 19 9.9469516 1 59 11.1178328 5 + 20 11.9065072 1 60 11.1178328 5 + 21 11.9065072 1 61 0.1653386 6 + 22 39.7303589 1 62 1.0372883 6 + 23 -0.0846194 2 63 3.1576333 6 + 24 0.3237441 2 64 3.1576333 6 + 25 0.9568157 2 65 3.6746913 6 + 26 0.9568157 2 66 9.9469516 6 + 27 2.1365458 2 67 9.9469516 6 + 28 3.4815790 2 68 11.9065072 6 + 29 3.4815790 2 69 0.1653386 7 + 30 9.6421150 2 70 1.0372883 7 + 31 11.1178328 2 71 3.1576333 7 + 32 11.1178328 2 72 3.1576333 7 + 33 -0.0846194 3 73 3.6746913 7 + 34 0.3237441 3 74 9.9469516 7 + 35 0.9568157 3 75 9.9469516 7 + 36 0.9568157 3 76 11.9065072 7 + 37 2.1365458 3 77 0.9568157 8 + 38 3.4815790 3 78 3.4815790 8 + 39 3.4815790 3 79 11.1178328 8 + 40 9.6421150 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5428131 1 41 11.2492071 3 + 2 -0.1181227 1 42 0.1820187 4 + 3 0.1820187 1 43 1.1443175 4 + 4 0.1820187 1 44 3.1818926 4 + 5 0.5409583 1 45 3.1818926 4 + 6 1.1443175 1 46 3.8695183 4 + 7 1.1443175 1 47 10.0221307 4 + 8 3.1818926 1 48 10.0221307 4 + 9 3.1818926 1 49 12.0737760 4 + 10 3.1818926 1 50 -0.3831922 5 + 11 3.4491283 1 51 -0.0593843 5 + 12 3.8695183 1 52 0.4223402 5 + 13 3.8695183 1 53 0.9702684 5 + 14 10.0221307 1 54 0.9702684 5 + 15 10.0221307 1 55 2.3158273 5 + 16 10.0221307 1 56 3.5567201 5 + 17 12.0737760 1 57 3.5567201 5 + 18 12.0737760 1 58 9.7924919 5 + 19 39.8058295 1 59 11.2492071 5 + 20 -0.3831922 2 60 11.2492071 5 + 21 -0.0593843 2 61 0.1820187 6 + 22 0.4223402 2 62 1.1443175 6 + 23 0.9702684 2 63 3.1818926 6 + 24 0.9702684 2 64 3.1818926 6 + 25 2.3158273 2 65 3.8695183 6 + 26 3.5567201 2 66 10.0221307 6 + 27 3.5567201 2 67 10.0221307 6 + 28 9.7924919 2 68 12.0737760 6 + 29 11.2492071 2 69 0.1820187 7 + 30 11.2492071 2 70 1.1443175 7 + 31 -0.3831922 3 71 3.1818926 7 + 32 -0.0593843 3 72 3.1818926 7 + 33 0.4223402 3 73 3.8695183 7 + 34 0.9702684 3 74 10.0221307 7 + 35 0.9702684 3 75 10.0221307 7 + 36 2.3158273 3 76 12.0737760 7 + 37 3.5567201 3 77 0.9702684 8 + 38 3.5567201 3 78 3.5567201 8 + 39 9.7924919 3 79 11.2492071 8 + 40 11.2492071 3 +------------------------------------------------------------------------ + -2.05869640008437 -1.32671164815216 -1.32671164815216 + -1.32671164815216 -0.133950890693993 0.165338567537922 + 0.165338567537925 0.479995568595803 1.03728831010697 + 1.03728831010697 3.15763334717256 3.15763334717256 + 3.15763334717258 3.31175963191456 3.67469131819773 + 3.67469131819775 9.94695156064425 9.94695156064427 + 9.94695156064430 11.9065071545877 11.9065071545877 + 39.7303589401419 -8.461937739412187E-002 0.323744119861185 + 0.956815672751458 0.956815672751460 2.13654577281075 + 3.48157895827307 3.48157895827307 9.64211499155341 + 11.1178327738351 11.1178327738352 -8.461937739412063E-002 + 0.323744119861180 0.956815672751455 0.956815672751461 + 2.13654577281074 3.48157895827307 3.48157895827307 + 9.64211499155346 11.1178327738351 11.1178327738352 + 0.165338567537919 1.03728831010697 3.15763334717258 + 3.15763334717258 3.67469131819772 9.94695156064427 + 9.94695156064428 11.9065071545877 -8.461937739412174E-002 + 0.323744119861188 0.956815672751460 0.956815672751461 + 2.13654577281074 3.48157895827306 3.48157895827308 + 9.64211499155338 11.1178327738352 11.1178327738352 + 0.165338567537915 1.03728831010697 3.15763334717257 + 3.15763334717258 3.67469131819773 9.94695156064426 + 9.94695156064428 11.9065071545877 0.165338567537923 + 1.03728831010697 3.15763334717257 3.15763334717258 + 3.67469131819771 9.94695156064427 9.94695156064429 + 11.9065071545877 0.956815672751458 3.48157895827307 + 11.1178327738352 + -1.54281313197276 -0.118122736374908 0.182018748480346 + 0.182018748480349 0.540958250763000 1.14431745841588 + 1.14431745841589 3.18189262604841 3.18189262604842 + 3.18189262604843 3.44912829788969 3.86951830592422 + 3.86951830592425 10.0221307289467 10.0221307289467 + 10.0221307289467 12.0737759887018 12.0737759887018 + 39.8058295013398 -0.383192197712783 -5.938429236264750E-002 + 0.422340187949074 0.970268443734499 0.970268443734501 + 2.31582734207200 3.55672014585358 3.55672014585359 + 9.79249185295757 11.2492071129246 11.2492071129246 + -0.383192197712785 -5.938429236264677E-002 0.422340187949065 + 0.970268443734496 0.970268443734499 2.31582734207200 + 3.55672014585358 3.55672014585358 9.79249185295755 + 11.2492071129246 11.2492071129246 0.182018748480340 + 1.14431745841589 3.18189262604843 3.18189262604844 + 3.86951830592422 10.0221307289467 10.0221307289467 + 12.0737759887018 -0.383192197712786 -5.938429236264870E-002 + 0.422340187949079 0.970268443734500 0.970268443734501 + 2.31582734207200 3.55672014585357 3.55672014585359 + 9.79249185295762 11.2492071129246 11.2492071129246 + 0.182018748480343 1.14431745841589 3.18189262604842 + 3.18189262604843 3.86951830592423 10.0221307289467 + 10.0221307289467 12.0737759887018 0.182018748480342 + 1.14431745841588 3.18189262604843 3.18189262604843 + 3.86951830592421 10.0221307289467 10.0221307289467 + 12.0737759887018 0.970268443734499 3.55672014585358 + 11.2492071129246 + @CHECKOUT-I, Total execution time (CPU/WALL): 8.25/ 131.63 seconds. +--executable xvtran finished with status 0 in 131.67 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 516003 + PPPH 109020 + PPHH 6012 + PHPH 3906 + PHHH 417 + HHHH 16 + + TOTAL 635374 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 602919 + PPPH 31470 + PPHH 483 + PHPH 483 + PHHH 18 + HHHH 1 + + TOTAL 635374 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 1112526 + PPPH1H 117972 + PPPH2H 29106 + PPHH 3141 + PHPH1P 450 + PHPH2P 4212 + PHHH1P 48 + PHHH2P 129 + HHHH 4 + + TOTAL 1267588 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.371248022912 a.u. + E2(AA) = -0.031514874749 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.077064645617 a.u. + E2(SINGLE) = -0.002970037227 a.u. + E2(TOT) = -0.108579520366 a.u. + Total MP2 energy = -74.482797580506 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 44 9]-0.01204 [ 4 3 70 10] 0.01188 [ 4 2 55 27]-0.01107 +[ 4 3 55 37]-0.01107 [ 3 2 37 27]-0.01107 [ 4 3 52 34]-0.01064 +[ 4 2 52 24]-0.01064 [ 3 2 34 24]-0.01064 [ 4 3 52 37]-0.00936 +[ 4 3 55 34]-0.00936 [ 3 2 37 24]-0.00936 [ 4 2 52 27]-0.00936 +[ 4 2 55 24]-0.00936 [ 3 2 34 27]-0.00936 [ 3 2 47 15] 0.00909 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2106 symmetry allowed elements): 0.0678779575. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 10 50]-0.02241 [ 2 1 9 20]-0.02213 [ 3 1 70 50]-0.01997 +[ 3 1 44 20]-0.01997 [ 2 1 62 50]-0.01997 [ 2 1 44 31]-0.01997 +[ 4 1 62 20]-0.01997 [ 4 1 70 31]-0.01997 [ 3 1 9 31] 0.01670 +[ 4 1 16 50] 0.01635 [ 3 1 10 31] 0.01591 [ 2 1 15 20]-0.01581 +[ 2 1 65 50] 0.01445 [ 2 1 47 31] 0.01445 [ 4 1 65 20] 0.01445 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3141 symmetry allowed elements): 0.1166952190. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.08/ 26.08 seconds. +--executable xintprc finished with status 0 in 26.14 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.111605206360 a.u. + The total correlation energy is -0.122518219363 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.44225171E-02. + Largest element of DIIS residual : -0.44225171E-02. + The total correlation energy is -0.124494171299 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.12124264E-02. + Largest element of DIIS residual : -0.68442846E-03. + The total correlation energy is -0.125135897261 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.33024954E-03. + Largest element of DIIS residual : -0.29025273E-03. + The total correlation energy is -0.125202980115 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.11686694E-03. + Largest element of DIIS residual : -0.58088390E-04. + The total correlation energy is -0.125204961920 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.27893019E-04. + Largest element of DIIS residual : 0.97979784E-05. + The total correlation energy is -0.125204668374 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.53529463E-05. + Largest element of DIIS residual : -0.48476583E-05. + The total correlation energy is -0.125204894520 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.71990631E-06. + Largest element of DIIS residual : -0.35511571E-06. + The total correlation energy is -0.125204898783 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.81777780E-07. + Largest element of DIIS residual : -0.49603506E-07. + The total correlation energy is -0.125204885038 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27140687E-07. + Largest element of DIIS residual : -0.19439323E-07. + The total correlation energy is -0.125204880195 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.92548935E-08. + Largest element of DIIS residual : -0.81530468E-08. + The total correlation energy is -0.125204879100 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.31632208E-08. + Largest element of DIIS residual : 0.16101132E-08. + The total correlation energy is -0.125204878920 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.90075327E-09. + Largest element of DIIS residual : 0.36170948E-09. + The total correlation energy is -0.125204878924 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.21426299E-09. + Largest element of DIIS residual : 0.13405177E-09. + The total correlation energy is -0.125204878918 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.63286510E-10. + Largest element of DIIS residual : 0.26204004E-10. + Amplitude equations converged in 14iterations. + The total correlation energy is -0.125204878914 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ]-0.02015 [ 1 5 ] 0.01507 [ 1 14 ] 0.00831 +[ 3 37 ] 0.00188 [ 4 55 ] 0.00188 [ 2 27 ] 0.00188 +[ 2 23 ]-0.00099 [ 4 51 ]-0.00099 [ 3 33 ]-0.00099 +[ 3 40 ] 0.00039 [ 4 58 ] 0.00039 [ 2 30 ] 0.00039 +[ 2 24 ]-0.00022 [ 4 52 ]-0.00022 [ 3 34 ]-0.00022 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 48 symmetry allowed elements): 0.0267636900. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 55 27]-0.01243 [ 3 2 37 27]-0.01243 [ 4 3 55 37]-0.01243 +[ 3 2 44 9]-0.01218 [ 4 2 52 24]-0.01216 [ 4 3 52 34]-0.01216 +[ 3 2 34 24]-0.01216 [ 4 3 70 10] 0.01202 [ 4 3 52 37]-0.01081 +[ 3 2 37 24]-0.01081 [ 4 3 55 34]-0.01081 [ 4 2 52 27]-0.01081 +[ 4 2 55 24]-0.01081 [ 3 2 34 27]-0.01081 [ 3 2 47 15] 0.00930 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2106 symmetry allowed elements): 0.0733426093. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ] 0.02333 [ 1 2 ]-0.02007 [ 1 11 ]-0.00548 +[ 1 19 ]-0.00033 [ 1 18 ] 0.00000 [ 1 4 ] 0.00000 +[ 1 17 ]-0.00000 [ 1 6 ]-0.00000 [ 1 3 ]-0.00000 +[ 1 15 ]-0.00000 [ 1 12 ]-0.00000 [ 1 9 ] 0.00000 +[ 1 8 ]-0.00000 [ 1 16 ] 0.00000 [ 1 14 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 18 symmetry allowed elements): 0.0312657419. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 10 50]-0.02863 [ 2 1 9 20]-0.02826 [ 2 1 62 50]-0.02551 +[ 2 1 44 31]-0.02551 [ 3 1 70 50]-0.02551 [ 3 1 44 20]-0.02551 +[ 4 1 62 20]-0.02551 [ 4 1 70 31]-0.02551 [ 3 1 9 31] 0.02132 +[ 3 1 10 31] 0.02032 [ 4 1 16 50] 0.01895 [ 2 1 15 20]-0.01833 +[ 2 1 65 50] 0.01674 [ 2 1 47 31] 0.01674 [ 3 1 73 50] 0.01674 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 3141 symmetry allowed elements): 0.1421790168. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.111605206360 -74.482853229272 DIIS + 1 -0.122518219363 -74.493766242275 DIIS + 2 -0.124494171299 -74.495742194211 DIIS + 3 -0.125135897261 -74.496383920173 DIIS + 4 -0.125202980115 -74.496451003027 DIIS + 5 -0.125204961920 -74.496452984832 DIIS + 6 -0.125204668374 -74.496452691286 DIIS + 7 -0.125204894520 -74.496452917432 DIIS + 8 -0.125204898783 -74.496452921695 DIIS + 9 -0.125204885038 -74.496452907950 DIIS + 10 -0.125204880195 -74.496452903107 DIIS + 11 -0.125204879100 -74.496452902013 DIIS + 12 -0.125204878920 -74.496452901832 DIIS + 13 -0.125204878924 -74.496452901836 DIIS + 14 -0.125204878914 -74.496452901826 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000017436095601 + @TRPS2-I, E4ST B 0.000007370666830 + E(CCSD) = -74.496452901826 + E(CCSD(T)) = -74.498457641463 + @CHECKOUT-I, Total execution time (CPU/WALL): 3.29/ 0.90 seconds. +--executable xvcc finished with status 0 in 0.95 seconds (walltime). + The final electronic energy is -74.498457641462537 a.u. + This computation required 169.99 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 09:43:53 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt b/O+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..0099008 --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDT.txt @@ -0,0 +1,1030 @@ +Starting run at: Tue Mar 19 09:32:58 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra316 + Tue Mar 19 09:32:59 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 46 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.95 seconds. +--executable xjoda finished with status 0 in 1.02 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 2744 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17273 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 11540 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 29966 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 61523. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.12/ 0.12 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 0.27 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.31 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 46 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 11 + 2 8 + 3 8 + 4 3 + 5 8 + 6 3 + 7 3 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 139288 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.860172937265503 0.5870920258D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.578333118792045 0.5753685161D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.167622532018868 0.1813053972D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.347072882354311 0.8002509139D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.366050184338761 0.1522796979D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.366190737249241 0.1452114826D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.366249875967313 0.4453144533D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.366252481261157 0.1717929599D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.366252573409085 0.2326927043D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.366252573413774 0.1848514094D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.366252573413789 0.1000577476D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.366252573413874 0.2098750951D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.366252573413902 0.1064632826D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.366252573413860 0.2684906117D-11 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4125158872 -582.6641793649 Ag Ag (1) + 2 2 -2.0592411093 -56.0347993386 Ag Ag (1) + 3 12 -1.3263021362 -36.0905159327 T1u B2u (2) + 4 31 -1.3263021362 -36.0905159327 T1u B1u (5) + 5 20 -1.3263021362 -36.0905159327 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1276796958 -3.4743411560 Ag Ag (1) + 7 32 -0.0774822813 -2.1084000624 T1u B1u (5) + 8 21 -0.0774822813 -2.1084000624 T1u B3u (3) + 9 13 -0.0774822813 -2.1084000624 T1u B2u (2) + 10 4 0.2830508883 7.7022062424 Hg Ag (1) + 11 5 0.2830508883 7.7022062424 Hg Ag (1) + 12 42 0.2830508883 7.7022062424 Hg B2g (7) + 13 28 0.2830508883 7.7022062424 Hg B1g (4) + 14 39 0.2830508883 7.7022062424 Hg B3g (6) + 15 33 0.4677141468 12.7271489699 T1u B1u (5) + 16 14 0.4677141468 12.7271489699 T1u B2u (2) + 17 22 0.4677141468 12.7271489699 T1u B3u (3) + 18 6 0.8044193699 21.8893638893 Ag Ag (1) + 19 7 1.5598699948 42.4462204832 Hg Ag (1) + 20 29 1.5598699948 42.4462204832 Hg B1g (4) + 21 43 1.5598699948 42.4462204832 Hg B2g (7) + 22 8 1.5598699948 42.4462204832 Hg Ag (1) + 23 40 1.5598699948 42.4462204832 Hg B3g (6) + 24 15 1.5810431640 43.0223717078 u B2u (2) + 25 16 1.5810431640 43.0223717078 u B2u (2) + 26 23 1.5810431640 43.0223717078 u B3u (3) + 27 24 1.5810431640 43.0223717078 u B3u (3) + 28 45 1.5810431640 43.0223717078 u Au (8) + 29 34 1.5810431640 43.0223717078 u B1u (5) + 30 35 1.5810431640 43.0223717078 u B1u (5) + 31 17 3.4717992816 94.4724613401 T1u B2u (2) + 32 25 3.4717992816 94.4724613401 T1u B3u (3) + 33 36 3.4717992816 94.4724613401 T1u B1u (5) + 34 26 5.7908456508 157.5769212135 u B3u (3) + 35 18 5.7908456508 157.5769212135 u B2u (2) + 36 27 5.7908456508 157.5769212135 u B2u (3) + 37 19 5.7908456508 157.5769212135 u B3u (2) + 38 46 5.7908456508 157.5769212135 u Au (8) + 39 37 5.7908456508 157.5769212135 u B1u (5) + 40 38 5.7908456508 157.5769212135 u B1u (5) + 41 9 6.2297639951 169.5204965613 Hg Ag (1) + 42 10 6.2297639951 169.5204965614 Hg Ag (1) + 43 30 6.2297639951 169.5204965614 Hg B1g (4) + 44 44 6.2297639951 169.5204965614 Hg B2g (7) + 45 41 6.2297639951 169.5204965614 Hg B3g (6) + 46 11 7.6603292273 208.4481555733 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2822807057 -579.1202999089 Ag Ag (1) + 2 2 -1.5439179460 -42.0121431673 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 12 -0.3836459240 -10.4395363291 T1u B2u (2) + 4 31 -0.3836459240 -10.4395363291 T1u B1u (5) + 5 20 -0.3836459240 -10.4395363291 T1u B3u (3) + 6 3 -0.1095203964 -2.9802014953 Ag Ag (1) + 7 32 -0.0475689816 -1.2944177974 T1u B1u (5) + 8 13 -0.0475689816 -1.2944177974 T1u B2u (2) + 9 21 -0.0475689816 -1.2944177974 T1u B3u (3) + 10 4 0.3156731608 8.5899034069 Hg Ag (1) + 11 5 0.3156731608 8.5899034069 Hg Ag (1) + 12 42 0.3156731608 8.5899034069 Hg B2g (7) + 13 39 0.3156731608 8.5899034069 Hg B3g (6) + 14 28 0.3156731608 8.5899034069 Hg B1g (4) + 15 33 0.5986483432 16.2900495897 T1u B1u (5) + 16 14 0.5986483432 16.2900495897 T1u B2u (2) + 17 22 0.5986483432 16.2900495897 T1u B3u (3) + 18 6 0.9032426566 24.5784822315 Ag Ag (1) + 19 15 1.6147520487 43.9396370923 u B2u (2) + 20 23 1.6147520487 43.9396370923 u B3u (3) + 21 16 1.6147520487 43.9396370923 u B2u (2) + 22 24 1.6147520487 43.9396370923 u B3u (3) + 23 45 1.6147520487 43.9396370923 u Au (8) + 24 34 1.6147520487 43.9396370923 u B1u (5) + 25 35 1.6147520487 43.9396370923 u B1u (5) + 26 7 1.7167367918 46.7147830374 Hg Ag (1) + 27 29 1.7167367918 46.7147830374 Hg B1g (4) + 28 40 1.7167367918 46.7147830374 Hg B3g (6) + 29 43 1.7167367918 46.7147830374 Hg B2g (7) + 30 8 1.7167367918 46.7147830374 Hg Ag (1) + 31 17 3.6781061791 100.0863574242 T1u B2u (2) + 32 25 3.6781061791 100.0863574242 T1u B3u (3) + 33 36 3.6781061791 100.0863574242 T1u B1u (5) + 34 26 5.9071495838 160.7417121259 u B3u (3) + 35 18 5.9071495838 160.7417121259 u B2u (2) + 36 27 5.9071495838 160.7417121259 u B3u (3) + 37 19 5.9071495838 160.7417121259 u B2u (2) + 38 46 5.9071495838 160.7417121259 u Au (8) + 39 37 5.9071495838 160.7417121259 u B1u (5) + 40 38 5.9071495838 160.7417121259 u B1u (5) + 41 9 6.4476650822 175.4498865854 Hg Ag (1) + 42 10 6.4476650822 175.4498865854 Hg Ag (1) + 43 30 6.4476650822 175.4498865854 Hg B1g (4) + 44 44 6.4476650822 175.4498865854 Hg B2g (7) + 45 41 6.4476650822 175.4498865854 Hg B3g (6) + 46 11 7.7889666748 211.9485584782 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 2.41/ 0.51 seconds. +--executable xvscf finished with status 0 in 0.55 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 45 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 45 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 2744 AO integrals were read. + 3607 MO integrals (Spin case AAAA) were written to HF2AA. + 3607 MO integrals (Spin case BBBB) were written to HF2BB. + 7030 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 11540 AO integrals were read. + 13413 MO integrals (Spin case AAAA) were written to HF2AA. + 13413 MO integrals (Spin case BBBB) were written to HF2BB. + 26826 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17273 AO integrals were read. + 20871 MO integrals (Spin case AAAA) were written to HF2AA. + 20871 MO integrals (Spin case BBBB) were written to HF2BB. + 40891 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 29966 AO integrals were read. + 31962 MO integrals (Spin case AAAA) were written to HF2AA. + 31962 MO integrals (Spin case BBBB) were written to HF2BB. + 63924 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0592411 1 24 1.5810432 3 + 2 -1.3263021 2 25 3.4717993 3 + 3 -1.3263021 3 26 5.7908457 3 + 4 -1.3263021 5 27 5.7908457 3 + 5 -0.1276797 1 28 0.2830509 4 + 6 0.2830509 1 29 1.5598700 4 + 7 0.2830509 1 30 6.2297640 4 + 8 0.8044194 1 31 -0.0774823 5 + 9 1.5598700 1 32 0.4677141 5 + 10 1.5598700 1 33 1.5810432 5 + 11 6.2297640 1 34 1.5810432 5 + 12 6.2297640 1 35 3.4717993 5 + 13 7.6603292 1 36 5.7908457 5 + 14 -0.0774823 2 37 5.7908457 5 + 15 0.4677141 2 38 0.2830509 6 + 16 1.5810432 2 39 1.5598700 6 + 17 1.5810432 2 40 6.2297640 6 + 18 3.4717993 2 41 0.2830509 7 + 19 5.7908457 2 42 1.5598700 7 + 20 5.7908457 2 43 6.2297640 7 + 21 -0.0774823 3 44 1.5810432 8 + 22 0.4677141 3 45 5.7908457 8 + 23 1.5810432 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5439179 1 24 3.6781062 3 + 2 -0.1095204 1 25 5.9071496 3 + 3 0.3156732 1 26 5.9071496 3 + 4 0.3156732 1 27 0.3156732 4 + 5 0.9032427 1 28 1.7167368 4 + 6 1.7167368 1 29 6.4476651 4 + 7 1.7167368 1 30 -0.3836459 5 + 8 6.4476651 1 31 -0.0475690 5 + 9 6.4476651 1 32 0.5986483 5 + 10 7.7889667 1 33 1.6147520 5 + 11 -0.3836459 2 34 1.6147520 5 + 12 -0.0475690 2 35 3.6781062 5 + 13 0.5986483 2 36 5.9071496 5 + 14 1.6147520 2 37 5.9071496 5 + 15 1.6147520 2 38 0.3156732 6 + 16 3.6781062 2 39 1.7167368 6 + 17 5.9071496 2 40 6.4476651 6 + 18 5.9071496 2 41 0.3156732 7 + 19 -0.3836459 3 42 1.7167368 7 + 20 -0.0475690 3 43 6.4476651 7 + 21 0.5986483 3 44 1.6147520 8 + 22 1.6147520 3 45 5.9071496 8 + 23 1.6147520 3 +------------------------------------------------------------------------ + -2.05924110931536 -1.32630213621317 -1.32630213621316 + -1.32630213621316 -0.127679695844367 0.283050888270705 + 0.283050888270705 0.804419369919432 1.55986999481882 + 1.55986999481883 6.22976399506943 6.22976399506944 + 7.66032922726236 -7.748228127099702E-002 0.467714146789911 + 1.58104316400954 1.58104316400954 3.47179928162190 + 5.79084565077669 5.79084565077670 -7.748228127099770E-002 + 0.467714146789912 1.58104316400954 1.58104316400954 + 3.47179928162193 5.79084565077668 5.79084565077670 + 0.283050888270708 1.55986999481882 6.22976399506945 + -7.748228127099831E-002 0.467714146789907 1.58104316400954 + 1.58104316400954 3.47179928162195 5.79084565077671 + 5.79084565077671 0.283050888270708 1.55986999481883 + 6.22976399506946 0.283050888270707 1.55986999481883 + 6.22976399506946 1.58104316400954 5.79084565077670 + -1.54391794602000 -0.109520396353925 0.315673160772892 + 0.315673160772894 0.903242656582935 1.71673679175624 + 1.71673679175625 6.44766508215819 6.44766508215821 + 7.78896667481627 -0.383645924047012 -4.756898164080364E-002 + 0.598648343242520 1.61475204866845 1.61475204866846 + 3.67810617905673 5.90714958379827 5.90714958379830 + -0.383645924047007 -4.756898164080341E-002 0.598648343242525 + 1.61475204866845 1.61475204866846 3.67810617905675 + 5.90714958379827 5.90714958379829 0.315673160772896 + 1.71673679175624 6.44766508215822 -0.383645924047009 + -4.756898164080396E-002 0.598648343242518 1.61475204866846 + 1.61475204866846 3.67810617905676 5.90714958379830 + 5.90714958379831 0.315673160772896 1.71673679175624 + 6.44766508215823 0.315673160772895 1.71673679175624 + 6.44766508215822 1.61475204866846 5.90714958379830 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.23/ 3.70 seconds. +--executable xvtran finished with status 0 in 3.73 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 48144 + PPPH 18360 + PPHH 1860 + PHPH 1230 + PHHH 243 + HHHH 16 + + TOTAL 69853 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 63681 + PPPH 5814 + PPHH 174 + PHPH 174 + PHHH 9 + HHHH 1 + + TOTAL 69853 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 109800 + PPPH1H 21138 + PPPH2H 5067 + PPHH 991 + PHPH1P 150 + PHPH2P 1422 + PHHH1P 30 + PHHH2P 69 + HHHH 4 + + TOTAL 138671 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.366252573414 a.u. + E2(AA) = -0.029379397511 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.070201798828 a.u. + E2(SINGLE) = -0.002980447216 a.u. + E2(TOT) = -0.099581196339 a.u. + Total MP2 energy = -74.468814216969 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 29 10]-0.01388 [ 4 2 32 15]-0.01354 [ 3 2 22 15]-0.01354 +[ 4 3 32 22]-0.01354 [ 4 3 42 9] 0.01334 [ 4 2 39 9] 0.01070 +[ 4 3 35 25]-0.00980 [ 4 2 35 18]-0.00980 [ 3 2 25 18]-0.00980 +[ 4 2 39 10]-0.00923 [ 2 1 15 8]-0.00885 [ 4 1 32 8]-0.00885 +[ 3 1 22 8]-0.00885 [ 4 3 32 25]-0.00872 [ 4 2 32 18]-0.00872 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 630 symmetry allowed elements): 0.0672393831. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 9 30]-0.02403 [ 2 1 10 11]-0.02309 [ 3 1 29 11]-0.02118 +[ 3 1 42 30]-0.02118 [ 4 1 39 11]-0.02118 [ 4 1 42 19]-0.02118 +[ 2 1 39 30]-0.02118 [ 2 1 29 19]-0.02118 [ 3 1 10 19] 0.01853 +[ 3 1 9 19] 0.01597 [ 2 1 15 5]-0.01574 [ 3 1 22 5]-0.01574 +[ 4 1 32 5]-0.01574 [ 2 1 6 11] 0.01505 [ 4 1 7 30]-0.01401 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 991 symmetry allowed elements): 0.1149697614. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.70/ 33.66 seconds. +--executable xintprc finished with status 0 in 33.73 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.102617707348 a.u. + transposing abij + The total correlation energy is -0.116038257196 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.50579937E-02. + Largest element of DIIS residual : -0.50579937E-02. + transposing abij + The total correlation energy is -0.118589671784 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.13887096E-02. + Largest element of DIIS residual : 0.73520913E-03. + transposing abij + The total correlation energy is -0.119459044634 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.39722626E-03. + Largest element of DIIS residual : 0.26282102E-03. + transposing abij + The total correlation energy is -0.119562509637 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.12897257E-03. + Largest element of DIIS residual : 0.64793146E-04. + transposing abij + The total correlation energy is -0.119572223496 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.30894892E-04. + Largest element of DIIS residual : 0.92556188E-05. + transposing abij + The total correlation energy is -0.119572487553 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.56194989E-05. + Largest element of DIIS residual : 0.29415503E-05. + transposing abij + The total correlation energy is -0.119573342879 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.67156466E-06. + Largest element of DIIS residual : 0.48489896E-06. + transposing abij + The total correlation energy is -0.119573402279 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.18818809E-06. + Largest element of DIIS residual : -0.11405882E-06. + transposing abij + The total correlation energy is -0.119573422446 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.28832632E-07. + Largest element of DIIS residual : 0.25055694E-07. + transposing abij + The total correlation energy is -0.119573428207 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.15506885E-07. + Largest element of DIIS residual : -0.53604212E-08. + transposing abij + The total correlation energy is -0.119573431932 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.15927160E-08. + Largest element of DIIS residual : 0.15221227E-08. + transposing abij + The total correlation energy is -0.119573432302 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.27158195E-08. + Largest element of DIIS residual : 0.67980846E-09. + transposing abij + The total correlation energy is -0.119573432627 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.13625075E-08. + Largest element of DIIS residual : 0.27840982E-09. + transposing abij + The total correlation energy is -0.119573432832 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.43895078E-09. + Largest element of DIIS residual : -0.39546780E-10. + transposing abij + The total correlation energy is -0.119573432802 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.23575730E-09. + Largest element of DIIS residual : -0.15085819E-10. + transposing abij + The total correlation energy is -0.119573432826 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.29658899E-10. + Largest element of DIIS residual : -0.34603608E-11. + Amplitude equations converged in 16iterations. + The total correlation energy is -0.119573432829 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ] 0.02073 [ 1 5 ]-0.01578 [ 1 13 ]-0.00260 +[ 3 25 ] 0.00143 [ 2 18 ] 0.00143 [ 4 35 ] 0.00143 +[ 4 31 ]-0.00124 [ 3 21 ]-0.00124 [ 2 14 ]-0.00124 +[ 4 32 ]-0.00028 [ 3 22 ]-0.00028 [ 2 15 ]-0.00028 +[ 1 12 ] 0.00000 [ 3 27 ] 0.00000 [ 4 36 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 30 symmetry allowed elements): 0.0263972661. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 32 22]-0.01608 [ 3 2 22 15]-0.01608 [ 4 2 32 15]-0.01608 +[ 3 2 29 10]-0.01452 [ 4 3 42 9] 0.01395 [ 4 2 39 9] 0.01119 +[ 4 3 35 25]-0.01076 [ 4 2 35 18]-0.01076 [ 3 2 25 18]-0.01076 +[ 2 1 15 8]-0.01043 [ 3 1 22 8]-0.01043 [ 4 1 32 8]-0.01043 +[ 4 3 32 25]-0.01005 [ 4 2 32 18]-0.01005 [ 3 2 22 18]-0.01005 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 630 symmetry allowed elements): 0.0743760162. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ]-0.02367 [ 1 2 ] 0.02218 [ 1 10 ] 0.00061 +[ 1 9 ] 0.00000 [ 1 3 ]-0.00000 [ 1 4 ] 0.00000 +[ 1 6 ] 0.00000 [ 1 7 ]-0.00000 [ 1 8 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 9 symmetry allowed elements): 0.0324384311. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 9 30]-0.03092 [ 2 1 10 11]-0.02972 [ 3 1 42 30]-0.02726 +[ 3 1 29 11]-0.02726 [ 4 1 39 11]-0.02726 [ 4 1 42 19]-0.02726 +[ 2 1 39 30]-0.02726 [ 2 1 29 19]-0.02726 [ 3 1 10 19] 0.02384 +[ 2 1 6 11] 0.02134 [ 3 1 9 19] 0.02055 [ 4 1 7 30]-0.01988 +[ 4 1 38 11]-0.01864 [ 3 1 41 30]-0.01864 [ 3 1 28 11]-0.01864 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 991 symmetry allowed elements): 0.1456336964. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.102617707348 -74.468870280761 DIIS + 1 -0.116038257196 -74.482290830610 DIIS + 2 -0.118589671784 -74.484842245198 DIIS + 3 -0.119459044634 -74.485711618048 DIIS + 4 -0.119562509637 -74.485815083051 DIIS + 5 -0.119572223496 -74.485824796910 DIIS + 6 -0.119572487553 -74.485825060967 DIIS + 7 -0.119573342879 -74.485825916293 DIIS + 8 -0.119573402279 -74.485825975693 DIIS + 9 -0.119573422446 -74.485825995860 DIIS + 10 -0.119573428207 -74.485826001621 DIIS + 11 -0.119573431932 -74.485826005345 DIIS + 12 -0.119573432302 -74.485826005716 DIIS + 13 -0.119573432627 -74.485826006041 DIIS + 14 -0.119573432832 -74.485826006245 DIIS + 15 -0.119573432802 -74.485826006216 DIIS + 16 -0.119573432829 -74.485826006242 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.36625257341386 a.u. + The correlation energy is -0.11957343282856 a.u. + The total energy is -74.48582600624242 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 15.45/ 4.09 seconds. +--executable xvcc finished with status 0 in 4.13 seconds (walltime). + The final electronic energy is -74.485826006242419 a.u. + This computation required 43.64 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 09:33:42 EDT 2024 + diff --git a/O+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt b/O+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..7588a9f --- /dev/null +++ b/O+/NR/FC/CFOUR-CFOUR/aVTZ-EMSL_CCSDpT.txt @@ -0,0 +1,1000 @@ +Starting run at: Tue Mar 19 09:28:45 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra316 + Tue Mar 19 09:28:46 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+1 +MULT=4 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 1 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 4 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 0, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 46 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 3.58 seconds. +--executable xjoda finished with status 0 in 3.71 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 2744 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17273 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 11540 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 29966 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 61523. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.12/ 0.72 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 1.34 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.43 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.16/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 46 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 11 + 2 8 + 3 8 + 4 3 + 5 8 + 6 3 + 7 3 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 0 0 0 0 0 0 0 + + + Memory information: 139288 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 1 -69.860172937265503 0.5870920258D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 2 -71.578333118792045 0.5753685161D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 3 -74.167622532018868 0.1813053972D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 4 -74.347072882354311 0.8002509139D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 5 -74.366050184338761 0.1522796979D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 6 -74.366190737249241 0.1452114826D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 7 -74.366249875967313 0.4453144533D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 8 -74.366252481261157 0.1717929599D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 9 -74.366252573409085 0.2326927043D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 10 -74.366252573413774 0.1848514094D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 11 -74.366252573413789 0.1000577476D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 12 -74.366252573413874 0.2098750951D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + 13 -74.366252573413902 0.1064632826D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 0 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.00000000000000 + E(ROHF)= -74.366252573413860 0.2684906117D-11 + + Eigenvector printing suppressed. + + + The average multiplicity is 4.0000000 + The expectation value of S**2 is 3.7500000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.4125158872 -582.6641793649 Ag Ag (1) + 2 2 -2.0592411093 -56.0347993386 Ag Ag (1) + 3 12 -1.3263021362 -36.0905159327 T1u B2u (2) + 4 31 -1.3263021362 -36.0905159327 T1u B1u (5) + 5 20 -1.3263021362 -36.0905159327 T1u B3u (3) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 -0.1276796958 -3.4743411560 Ag Ag (1) + 7 32 -0.0774822813 -2.1084000624 T1u B1u (5) + 8 21 -0.0774822813 -2.1084000624 T1u B3u (3) + 9 13 -0.0774822813 -2.1084000624 T1u B2u (2) + 10 4 0.2830508883 7.7022062424 Hg Ag (1) + 11 5 0.2830508883 7.7022062424 Hg Ag (1) + 12 42 0.2830508883 7.7022062424 Hg B2g (7) + 13 28 0.2830508883 7.7022062424 Hg B1g (4) + 14 39 0.2830508883 7.7022062424 Hg B3g (6) + 15 33 0.4677141468 12.7271489699 T1u B1u (5) + 16 14 0.4677141468 12.7271489699 T1u B2u (2) + 17 22 0.4677141468 12.7271489699 T1u B3u (3) + 18 6 0.8044193699 21.8893638893 Ag Ag (1) + 19 7 1.5598699948 42.4462204832 Hg Ag (1) + 20 29 1.5598699948 42.4462204832 Hg B1g (4) + 21 43 1.5598699948 42.4462204832 Hg B2g (7) + 22 8 1.5598699948 42.4462204832 Hg Ag (1) + 23 40 1.5598699948 42.4462204832 Hg B3g (6) + 24 15 1.5810431640 43.0223717078 u B2u (2) + 25 16 1.5810431640 43.0223717078 u B2u (2) + 26 23 1.5810431640 43.0223717078 u B3u (3) + 27 24 1.5810431640 43.0223717078 u B3u (3) + 28 45 1.5810431640 43.0223717078 u Au (8) + 29 34 1.5810431640 43.0223717078 u B1u (5) + 30 35 1.5810431640 43.0223717078 u B1u (5) + 31 17 3.4717992816 94.4724613401 T1u B2u (2) + 32 25 3.4717992816 94.4724613401 T1u B3u (3) + 33 36 3.4717992816 94.4724613401 T1u B1u (5) + 34 26 5.7908456508 157.5769212135 u B3u (3) + 35 18 5.7908456508 157.5769212135 u B2u (2) + 36 27 5.7908456508 157.5769212135 u B2u (3) + 37 19 5.7908456508 157.5769212135 u B3u (2) + 38 46 5.7908456508 157.5769212135 u Au (8) + 39 37 5.7908456508 157.5769212135 u B1u (5) + 40 38 5.7908456508 157.5769212135 u B1u (5) + 41 9 6.2297639951 169.5204965613 Hg Ag (1) + 42 10 6.2297639951 169.5204965614 Hg Ag (1) + 43 30 6.2297639951 169.5204965614 Hg B1g (4) + 44 44 6.2297639951 169.5204965614 Hg B2g (7) + 45 41 6.2297639951 169.5204965614 Hg B3g (6) + 46 11 7.6603292273 208.4481555733 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -21.2822807057 -579.1202999089 Ag Ag (1) + 2 2 -1.5439179460 -42.0121431673 Ag Ag (1) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 3 12 -0.3836459240 -10.4395363291 T1u B2u (2) + 4 31 -0.3836459240 -10.4395363291 T1u B1u (5) + 5 20 -0.3836459240 -10.4395363291 T1u B3u (3) + 6 3 -0.1095203964 -2.9802014953 Ag Ag (1) + 7 32 -0.0475689816 -1.2944177974 T1u B1u (5) + 8 13 -0.0475689816 -1.2944177974 T1u B2u (2) + 9 21 -0.0475689816 -1.2944177974 T1u B3u (3) + 10 4 0.3156731608 8.5899034069 Hg Ag (1) + 11 5 0.3156731608 8.5899034069 Hg Ag (1) + 12 42 0.3156731608 8.5899034069 Hg B2g (7) + 13 39 0.3156731608 8.5899034069 Hg B3g (6) + 14 28 0.3156731608 8.5899034069 Hg B1g (4) + 15 33 0.5986483432 16.2900495897 T1u B1u (5) + 16 14 0.5986483432 16.2900495897 T1u B2u (2) + 17 22 0.5986483432 16.2900495897 T1u B3u (3) + 18 6 0.9032426566 24.5784822315 Ag Ag (1) + 19 15 1.6147520487 43.9396370923 u B2u (2) + 20 23 1.6147520487 43.9396370923 u B3u (3) + 21 16 1.6147520487 43.9396370923 u B2u (2) + 22 24 1.6147520487 43.9396370923 u B3u (3) + 23 45 1.6147520487 43.9396370923 u Au (8) + 24 34 1.6147520487 43.9396370923 u B1u (5) + 25 35 1.6147520487 43.9396370923 u B1u (5) + 26 7 1.7167367918 46.7147830374 Hg Ag (1) + 27 29 1.7167367918 46.7147830374 Hg B1g (4) + 28 40 1.7167367918 46.7147830374 Hg B3g (6) + 29 43 1.7167367918 46.7147830374 Hg B2g (7) + 30 8 1.7167367918 46.7147830374 Hg Ag (1) + 31 17 3.6781061791 100.0863574242 T1u B2u (2) + 32 25 3.6781061791 100.0863574242 T1u B3u (3) + 33 36 3.6781061791 100.0863574242 T1u B1u (5) + 34 26 5.9071495838 160.7417121259 u B3u (3) + 35 18 5.9071495838 160.7417121259 u B2u (2) + 36 27 5.9071495838 160.7417121259 u B3u (3) + 37 19 5.9071495838 160.7417121259 u B2u (2) + 38 46 5.9071495838 160.7417121259 u Au (8) + 39 37 5.9071495838 160.7417121259 u B1u (5) + 40 38 5.9071495838 160.7417121259 u B1u (5) + 41 9 6.4476650822 175.4498865854 Hg Ag (1) + 42 10 6.4476650822 175.4498865854 Hg Ag (1) + 43 30 6.4476650822 175.4498865854 Hg B1g (4) + 44 44 6.4476650822 175.4498865854 Hg B2g (7) + 45 41 6.4476650822 175.4498865854 Hg B3g (6) + 46 11 7.7889666748 211.9485584782 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.83/ 0.67 seconds. +--executable xvscf finished with status 0 in 0.75 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 45 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 45 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 2744 AO integrals were read. + 3607 MO integrals (Spin case AAAA) were written to HF2AA. + 3607 MO integrals (Spin case BBBB) were written to HF2BB. + 7030 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 11540 AO integrals were read. + 13413 MO integrals (Spin case AAAA) were written to HF2AA. + 13413 MO integrals (Spin case BBBB) were written to HF2BB. + 26826 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17273 AO integrals were read. + 20871 MO integrals (Spin case AAAA) were written to HF2AA. + 20871 MO integrals (Spin case BBBB) were written to HF2BB. + 40891 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 29966 AO integrals were read. + 31962 MO integrals (Spin case AAAA) were written to HF2AA. + 31962 MO integrals (Spin case BBBB) were written to HF2BB. + 63924 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -2.0592411 1 24 1.5810432 3 + 2 -1.3263021 2 25 3.4717993 3 + 3 -1.3263021 3 26 5.7908457 3 + 4 -1.3263021 5 27 5.7908457 3 + 5 -0.1276797 1 28 0.2830509 4 + 6 0.2830509 1 29 1.5598700 4 + 7 0.2830509 1 30 6.2297640 4 + 8 0.8044194 1 31 -0.0774823 5 + 9 1.5598700 1 32 0.4677141 5 + 10 1.5598700 1 33 1.5810432 5 + 11 6.2297640 1 34 1.5810432 5 + 12 6.2297640 1 35 3.4717993 5 + 13 7.6603292 1 36 5.7908457 5 + 14 -0.0774823 2 37 5.7908457 5 + 15 0.4677141 2 38 0.2830509 6 + 16 1.5810432 2 39 1.5598700 6 + 17 1.5810432 2 40 6.2297640 6 + 18 3.4717993 2 41 0.2830509 7 + 19 5.7908457 2 42 1.5598700 7 + 20 5.7908457 2 43 6.2297640 7 + 21 -0.0774823 3 44 1.5810432 8 + 22 0.4677141 3 45 5.7908457 8 + 23 1.5810432 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.5439179 1 24 3.6781062 3 + 2 -0.1095204 1 25 5.9071496 3 + 3 0.3156732 1 26 5.9071496 3 + 4 0.3156732 1 27 0.3156732 4 + 5 0.9032427 1 28 1.7167368 4 + 6 1.7167368 1 29 6.4476651 4 + 7 1.7167368 1 30 -0.3836459 5 + 8 6.4476651 1 31 -0.0475690 5 + 9 6.4476651 1 32 0.5986483 5 + 10 7.7889667 1 33 1.6147520 5 + 11 -0.3836459 2 34 1.6147520 5 + 12 -0.0475690 2 35 3.6781062 5 + 13 0.5986483 2 36 5.9071496 5 + 14 1.6147520 2 37 5.9071496 5 + 15 1.6147520 2 38 0.3156732 6 + 16 3.6781062 2 39 1.7167368 6 + 17 5.9071496 2 40 6.4476651 6 + 18 5.9071496 2 41 0.3156732 7 + 19 -0.3836459 3 42 1.7167368 7 + 20 -0.0475690 3 43 6.4476651 7 + 21 0.5986483 3 44 1.6147520 8 + 22 1.6147520 3 45 5.9071496 8 + 23 1.6147520 3 +------------------------------------------------------------------------ + -2.05924110931536 -1.32630213621317 -1.32630213621316 + -1.32630213621316 -0.127679695844367 0.283050888270705 + 0.283050888270705 0.804419369919432 1.55986999481882 + 1.55986999481883 6.22976399506943 6.22976399506944 + 7.66032922726236 -7.748228127099702E-002 0.467714146789911 + 1.58104316400954 1.58104316400954 3.47179928162190 + 5.79084565077669 5.79084565077670 -7.748228127099770E-002 + 0.467714146789912 1.58104316400954 1.58104316400954 + 3.47179928162193 5.79084565077668 5.79084565077670 + 0.283050888270708 1.55986999481882 6.22976399506945 + -7.748228127099831E-002 0.467714146789907 1.58104316400954 + 1.58104316400954 3.47179928162195 5.79084565077671 + 5.79084565077671 0.283050888270708 1.55986999481883 + 6.22976399506946 0.283050888270707 1.55986999481883 + 6.22976399506946 1.58104316400954 5.79084565077670 + -1.54391794602000 -0.109520396353925 0.315673160772892 + 0.315673160772894 0.903242656582935 1.71673679175624 + 1.71673679175625 6.44766508215819 6.44766508215821 + 7.78896667481627 -0.383645924047012 -4.756898164080364E-002 + 0.598648343242520 1.61475204866845 1.61475204866846 + 3.67810617905673 5.90714958379827 5.90714958379830 + -0.383645924047007 -4.756898164080341E-002 0.598648343242525 + 1.61475204866845 1.61475204866846 3.67810617905675 + 5.90714958379827 5.90714958379829 0.315673160772896 + 1.71673679175624 6.44766508215822 -0.383645924047009 + -4.756898164080396E-002 0.598648343242518 1.61475204866846 + 1.61475204866846 3.67810617905676 5.90714958379830 + 5.90714958379831 0.315673160772896 1.71673679175624 + 6.44766508215823 0.315673160772895 1.71673679175624 + 6.44766508215822 1.61475204866846 5.90714958379830 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 21.56 seconds. +--executable xvtran finished with status 0 in 21.64 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 48144 + PPPH 18360 + PPHH 1860 + PHPH 1230 + PHHH 243 + HHHH 16 + + TOTAL 69853 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 63681 + PPPH 5814 + PPHH 174 + PHPH 174 + PHHH 9 + HHHH 1 + + TOTAL 69853 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 109800 + PPPH1H 21138 + PPPH2H 5067 + PPHH 991 + PHPH1P 150 + PHPH2P 1422 + PHHH1P 30 + PHHH2P 69 + HHHH 4 + + TOTAL 138671 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.366252573414 a.u. + E2(AA) = -0.029379397511 a.u. + E2(BB) = 0.000000000000 a.u. + E2(AB) = -0.070201798828 a.u. + E2(SINGLE) = -0.002980447216 a.u. + E2(TOT) = -0.099581196339 a.u. + Total MP2 energy = -74.468814216969 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 29 10]-0.01388 [ 4 2 32 15]-0.01354 [ 3 2 22 15]-0.01354 +[ 4 3 32 22]-0.01354 [ 4 3 42 9] 0.01334 [ 4 2 39 9] 0.01070 +[ 4 3 35 25]-0.00980 [ 4 2 35 18]-0.00980 [ 3 2 25 18]-0.00980 +[ 4 2 39 10]-0.00923 [ 2 1 15 8]-0.00885 [ 4 1 32 8]-0.00885 +[ 3 1 22 8]-0.00885 [ 4 3 32 25]-0.00872 [ 4 2 32 18]-0.00872 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 630 symmetry allowed elements): 0.0672393831. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 9 30]-0.02403 [ 2 1 10 11]-0.02309 [ 3 1 29 11]-0.02118 +[ 3 1 42 30]-0.02118 [ 4 1 39 11]-0.02118 [ 4 1 42 19]-0.02118 +[ 2 1 39 30]-0.02118 [ 2 1 29 19]-0.02118 [ 3 1 10 19] 0.01853 +[ 3 1 9 19] 0.01597 [ 2 1 15 5]-0.01574 [ 3 1 22 5]-0.01574 +[ 4 1 32 5]-0.01574 [ 2 1 6 11] 0.01505 [ 4 1 7 30]-0.01401 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 991 symmetry allowed elements): 0.1149697614. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.68/ 25.51 seconds. +--executable xintprc finished with status 0 in 25.60 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.102617707348 a.u. + The total correlation energy is -0.114794588931 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.46668564E-02. + Largest element of DIIS residual : -0.46668564E-02. + The total correlation energy is -0.116890238048 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : 0.11753607E-02. + Largest element of DIIS residual : 0.73605741E-03. + The total correlation energy is -0.117561610362 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : 0.35409021E-03. + Largest element of DIIS residual : 0.25251546E-03. + The total correlation energy is -0.117634087491 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : 0.11882302E-03. + Largest element of DIIS residual : 0.51694687E-04. + The total correlation energy is -0.117634583330 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : 0.25322680E-04. + Largest element of DIIS residual : 0.89336702E-05. + The total correlation energy is -0.117634566734 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.42614514E-05. + Largest element of DIIS residual : 0.26195885E-05. + The total correlation energy is -0.117634752770 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : 0.32940063E-06. + Largest element of DIIS residual : 0.32548529E-06. + The total correlation energy is -0.117634722847 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.43758726E-07. + Largest element of DIIS residual : 0.24726856E-07. + The total correlation energy is -0.117634720037 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.10259832E-07. + Largest element of DIIS residual : 0.89998682E-08. + The total correlation energy is -0.117634719546 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.32089262E-08. + Largest element of DIIS residual : 0.19646859E-08. + The total correlation energy is -0.117634719663 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.77678784E-09. + Largest element of DIIS residual : -0.30415868E-09. + The total correlation energy is -0.117634719669 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.12707154E-09. + Largest element of DIIS residual : -0.81714907E-10. + The total correlation energy is -0.117634719653 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.51199024E-10. + Largest element of DIIS residual : -0.28984097E-10. + Amplitude equations converged in 13iterations. + The total correlation energy is -0.117634719646 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 3.7500000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 3.7500000000. + Approximate spin mult. = 4.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 8 ] 0.02051 [ 1 5 ]-0.01554 [ 1 13 ]-0.00262 +[ 3 25 ] 0.00151 [ 2 18 ] 0.00151 [ 4 35 ] 0.00151 +[ 4 31 ]-0.00136 [ 3 21 ]-0.00136 [ 2 14 ]-0.00136 +[ 4 32 ]-0.00040 [ 3 22 ]-0.00040 [ 2 15 ]-0.00040 +[ 1 12 ] 0.00000 [ 3 27 ] 0.00000 [ 4 36 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 30 symmetry allowed elements): 0.0261182455. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 32 22]-0.01557 [ 3 2 22 15]-0.01557 [ 4 2 32 15]-0.01557 +[ 3 2 29 10]-0.01421 [ 4 3 42 9] 0.01366 [ 4 2 39 9] 0.01096 +[ 4 3 35 25]-0.01067 [ 4 2 35 18]-0.01067 [ 3 2 25 18]-0.01067 +[ 2 1 15 8]-0.01029 [ 3 1 22 8]-0.01029 [ 4 1 32 8]-0.01029 +[ 4 3 32 25]-0.00997 [ 4 2 32 18]-0.00997 [ 3 2 22 18]-0.00997 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 630 symmetry allowed elements): 0.0729056576. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 1 5 ]-0.02366 [ 1 2 ] 0.02219 [ 1 10 ] 0.00059 +[ 1 9 ] 0.00000 [ 1 3 ]-0.00000 [ 1 4 ] 0.00000 +[ 1 6 ] 0.00000 [ 1 7 ]-0.00000 [ 1 8 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +[ 1 1 ] 0.00000 [ 1 1 ] 0.00000 [ 1 1 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 9 symmetry allowed elements): 0.0324412047. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 1 9 30]-0.03025 [ 2 1 10 11]-0.02907 [ 3 1 29 11]-0.02667 +[ 3 1 42 30]-0.02667 [ 4 1 39 11]-0.02667 [ 4 1 42 19]-0.02667 +[ 2 1 39 30]-0.02667 [ 2 1 29 19]-0.02667 [ 3 1 10 19] 0.02332 +[ 2 1 6 11] 0.02049 [ 3 1 9 19] 0.02011 [ 4 1 7 30]-0.01908 +[ 4 1 38 11]-0.01790 [ 3 1 41 30]-0.01790 [ 3 1 28 11]-0.01790 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 991 symmetry allowed elements): 0.1424096077. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.102617707348 -74.468870280761 DIIS + 1 -0.114794588931 -74.481047162344 DIIS + 2 -0.116890238048 -74.483142811462 DIIS + 3 -0.117561610362 -74.483814183776 DIIS + 4 -0.117634087491 -74.483886660905 DIIS + 5 -0.117634583330 -74.483887156744 DIIS + 6 -0.117634566734 -74.483887140148 DIIS + 7 -0.117634752770 -74.483887326184 DIIS + 8 -0.117634722847 -74.483887296261 DIIS + 9 -0.117634720037 -74.483887293450 DIIS + 10 -0.117634719546 -74.483887292960 DIIS + 11 -0.117634719663 -74.483887293077 DIIS + 12 -0.117634719669 -74.483887293082 DIIS + 13 -0.117634719646 -74.483887293060 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000019075943039 + @TRPS2-I, E4ST B 0.000008345848603 + E(CCSD) = -74.483887293060 + E(CCSD(T)) = -74.485604243454 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.71/ 0.21 seconds. +--executable xvcc finished with status 0 in 0.31 seconds (walltime). + The final electronic energy is -74.485604243454361 a.u. + This computation required 53.63 seconds (walltime). +Program finished with exit code 0 at: Tue Mar 19 09:29:39 EDT 2024 + diff --git a/O+/summary.txt b/O+/summary.txt index 8736c73..8d28ed5 100644 --- a/O+/summary.txt +++ b/O+/summary.txt @@ -115,7 +115,331 @@ CCSDTQ -74.503893 978004 CCSDTQ(P)/B -74.503893 927400 converged. +New Calculations (2024.03.25) - CFOUR +aCVDZ-EMSL +ROHF-CCSD(T) -74.349338364827275 +ROHF-CCSDT -74.349338364827275 +CCSD -74.481775862841 +CCSD(T) -74.482683353672 +CCSDT -74.48281537337847 +aCVTZ-EMSL +ROHF-CCSD(T) -74.366435028731914 +ROHF-CCSDT -74.366435028731914 +CCSD -74.539772841942 +CCSD(T) -74.541771428771 +CCSDT -74.54199232840556 +E(X) [CCSDT] -00.188986405755667 +E(CBS) [CCSDT] -74.555421434487577 +aCVQZ-EMSL +ROHF-CCSD(T) -74.371288623953774 +ROHF-CCSDT -74.371288623953774 +CCSD -74.555995929505 +CCSD(T) -74.558284829494 +CCSDT -74.55848425569411 +E(X) [CCSDT] -00.193895618413133 +E(CBS) [CCSDT] -74.565184242366903 +aCV5Z-EMSL +ROHF-CCSD(T) -74.372457388429382 +ROHF-CCSDT -74.372457388429382 +CCSD -74.560782866733 +CCSD(T) -74.563172292704 +CCSDT -74.56335544815302 +E(X) [CCSDT] -00.194026008258944 +E(CBS) [CCSDT] -74.566483396688324 + +aCV6Z-MOLP +ROHF-CCSD(T) -74.372585958207409 +ROHF-CCSDT -74.372585958207409 +CCSD -74.562241650810 +CCSD(T) -74.564659915080 +CCSDT -74.56483585857661 + +aVDZ-EMSL +ROHF-CCSD(T) -74.349155489278246 +ROHF-CCSDT -74.349155489278246 +CCSD -74.441566582371 +CCSD(T) -74.442377907532 +CCSDT -74.44250937289813 + +aVTZ-EMSL +ROHF-CCSD(T) -74.366252573413860 +ROHF-CCSDT -74.366252573413860 +CCSD -74.483887293060 +CCSD(T) -74.485604243454 +CCSDT -74.48582600624242 +E(X) [CCSDT] -00.127940891758948 +E(CBS) [CCSDT] -74.494193465172808 + +aVQZ-EMSL +ROHF-CCSD(T) -74.371248022912283 +ROHF-CCSDT -74.371248022912283 +CCSD -74.496452901826 +CCSD(T) -74.498457641463 +CCSDT -74.49866192057353 +E(X) [CCSDT] -00.131927517790546 +E(CBS) [CCSDT] -74.503175540702826 + +aV5Z-EMSL +ROHF-CCSD(T) -74.372454509059367 +ROHF-CCSDT -74.372454509059367 +CCSD -74.500383747787 +CCSD(T) -74.502510065235 +CCSDT -74.50269709342747 +E(X) [CCSDT] -00.132632363853745 +E(CBS) [CCSDT] -74.505086872913115 + +aV6Z-EMSL +ROHF-CCSD(T) -74.372586003295439 +ROHF-CCSDT -74.372586003295439 +CCSD -74.501525349554 +CCSD(T) -74.503688612792 +CCSDT -74.50386557775356 +E(X) [CCSDT] -00.132440909688181 +E(CBS) [CCSDT] -74.505026912983621 + +aV6Z-MOLP +ROHF-CCSD(T) -74.372586024025381 +ROHF-CCSDT -74.372586024025381 +CCSD -74.501525370379 +CCSD(T) -74.503688633635 +CCSDT -74.50386559859753 + +aV6Z-FELLER +ROHF-CCSD(T) -74.372586024025381 +ROHF-CCSDT -74.372586024025381 +CCSD -74.501525370379 +CCSD(T) -74.503688633635 +CCSDT -74.50386559859753 + + +----------------------------------------------------------------------------------------------------------------------------------------- + + The following Table is for the total energies of (O+) +----------------------------------------------------------------------------------------------------------------------------------------- + aug-cc-pCV2Z aug-cc-pCV3Z aug-cc-pCV4Z aug-cc-pCV5Z aug-cc-pCV6Z aug-cc-pCV7Z aug-cc-pCV8Z +----------------------------------------------------------------------------------------------------------------------------------------- +UHF -74.353 817 76 -74.370 943 39 -74.375 804 10 -74.376 981 77 -74.377 113 07 -74.377 129 661 -74.377 132 257 +CCSD -74.481 811 56 -74.539 829 78 -74.556 053 10 -74.563 061 416 +CCSD(T) -74.482 690 78 -74.541 779 41 -74.558 291 59 -74.565 446 682 +CCSDT -74.482 816 42 -74.541 994 01 -74.558 486 07 -74.565 611 170 +CCSDT(Q)/B -74.482 832 04 -74.542 021 62 -74.558 517 82 +CCSDTQ -74.482 834 68 -74.542 023 23 -74.558 519 66 +CCSDTQ(P)/B -74.482 834 57 -74.542 023 28 -74.558 519 71 +CCSDTQP -74.482 834 61 -74.542 023 38 -74.558 519 87 +CCSDTQP(H)/B -74.482 834 61 -74.542 023 38 +CCSDTQPH -74.482 834 63 -74.542 023 38 +CCSDTQPH(S)/B -74.482 834 63 +FCI = CCSDTQPHS -74.482 834 63 +----------------------------------------------------------------------------------------------------------------------------------------- + + Reported energy values from perturbative corrections + +----------------------------------------------------------------------------------------------------------------------------------------- +CCSDT[Q] = ecc + corr1 +CSCDT(Q)/A = ecc + corr1 + corr2 + corr3 +CSCDT(Q)/B = ecc + corr1 + corr2 + corr4 +corr1 = T_2^+ contribution +corr2 = T_3^+ contribution +corr3 = T_1^+ * T_2^+ contribution +corr4 = T_1^+ * contribution + T_2^+ * f_ai contribution +----------------------------------------------- + +(O+)-aCV7Z CCSDT(Q)-isp3 +----------------------------------------------- +Spin case 3 Alpha: 4 Beta: 0 +Number of excitations: 669499953 + +T_2^+ contribution : 0.000000029243 +T_3^+ contribution : -0.000000534804 +T_1^+ * T_2^+ contribution : 0.000000028547 +T_1^+ * contribution : 0.000000014464 +T_2^+ * f_ai contribution : 0.000000000000 +----------------------------------------------- +CCSDT : -74.565 611 170 +CCSDT[Q]-isp3 : -74.565 611 141 +CCSDT(Q)/A-isp3 : -74.565 611 647 +CCSDT(Q)/B-isp3 : -74.565 611 661 ++++++++++++++++++++++++++++++++++++++++++++++++ + + +----------------------------------------------------------2025/08/04--------------------------------------------------------------------- + + Comprehensive Summary of Calculations, The Case of (O+) atom +----------------------------------------------------------------------------------------------------------------------------------------- + + +1. aCV2Z (PySCF-MRCC) + +CC(7) - 40GB/4-cores/time=6-23:00 (COMPLETE) +----------------------------------------------------------------------------------------- + +2. aCV3Z (PySCF-MRCC) + +CC(7) - 250GB/4-cores/time=6-23:00 (CANCELLED DUE TO TIME LIMIT) + +Memory requirements /Mbyte/: + Minimal Optimal +Real*8: 21314.2203 21314.2203 +Integer: 2196.3735 +Total: 23510.5937 23510.5937 + +Stopping point: CCSDTQPH(S) After spin case 3 + +Expected spin cases +Spin case 1 Alpha: 5 Beta: 2 Number of excitations: 4644540 CPU[min]: 5065.445 Wall[min]: 3466.273 CPU/exc[s]: 0.065 Wall/exc[s]: 0.045 +Spin case 2 Alpha: 5 Beta: 2 Number of excitations: 25161492 CPU[min]: 9037.242 Wall[min]: 4591.487 CPU/exc[s]: 0.022 Wall/exc[s]: 0.011 +Spin case 3 Alpha: 5 Beta: 2 Number of excitations: 9979632 CPU[min]: 10458.497 Wall[min]: 5003.190 CPU/exc[s]: 0.063 Wall/exc[s]: 0.030 +Spin case 4 Alpha: 5 Beta: 2 Number of excitations: 50309724 +Spin case 5 Alpha: 5 Beta: 2 Number of excitations: 54069165 +Spin case 6 Alpha: 5 Beta: 2 Number of excitations: 4988844 +Spin case 7 Alpha: 5 Beta: 2 Number of excitations: 46437480 +Spin case 8 Alpha: 5 Beta: 2 Number of excitations: 108080220 +Spin case 9 Alpha: 5 Beta: 2 Number of excitations: 27028677 +Spin case 10 Alpha: 5 Beta: 2 Number of excitations: 19786500 +Spin case 11 Alpha: 5 Beta: 2 Number of excitations: 99761976 +Spin case 12 Alpha: 5 Beta: 2 Number of excitations: 54037256 +Spin case 13 Alpha: 5 Beta: 2 Number of excitations: 3108492 +Spin case 14 Alpha: 5 Beta: 2 Number of excitations: 42519904 +Spin case 15 Alpha: 5 Beta: 2 Number of excitations: 49878144 +Spin case 16 Alpha: 5 Beta: 2 Number of excitations: 6680990 +Spin case 17 Alpha: 5 Beta: 2 Number of excitations: 21254948 +Spin case 18 Alpha: 5 Beta: 2 Number of excitations: 3339202 + Number of 7 -fold excitations: 631067186 + +CCSDTQPH CC Iterations /cctol=6/ + +Avg Wall per CC iteration[min]: 306.603 +Avg CPU per CC iteration[min]: 873.216 + +Iteration 1 CPU[min]: 1599.720 Wall[min]: 2249.360 +Iteration 2 CPU[min]: 2926.397 Wall[min]: 2694.586 +Iteration 3 CPU[min]: 4219.369 Wall[min]: 3169.169 + +----------------------------------------------------------------------------------------- +3. aCV4Z (PySCF-MRCC) + +CC(5)(6) - 1950GB/12-cores/time=2-23:30 (CANCELLED DUE TO TIME LIMIT) + +Memory requirements /Mbyte/: + Minimal Optimal +Real*8: 744326.2643 744326.2643 +Integer: 58471.6600 +Total: 802797.9243 802797.9243 + +Stopping point: CCSDTQP(H) during spin case 1 + +Expected spin cases +Spin case 1 Alpha: 4 Beta: 2 Number of excitations: 16296407810 +Spin case 2 Alpha: 5 Beta: 1 Number of excitations: 2460334592 + Number of 6 -fold excitations: 18756742402 + +CCSDTQP CC iterations /cctol=5/ + +Avg Wall per CC iteration[min]: 311.76 +Avg CPU per CC iteration[min]: 2252.33 + +Iteration 1 CPU[min]: 2740.804 Wall[min]: 408.503 +Iteration 2 CPU[min]: 5515.230 Wall[min]: 793.511 +Iteration 3 CPU[min]: 8336.365 Wall[min]: 1179.552 +Iteration 4 CPU[min]: 11174.175 Wall[min]: 1575.435 +Iteration 5 CPU[min]: 14002.453 Wall[min]: 1967.293 +----------------------------------------------------------------------------------------- + +4. aCV5Z (PySCF-MRCC) + +CC(5)(6) - 1950GB/8-cores/time=2-23:30 (CANCELLED DUE TO TIME LIMIT) + +Memory Requirements +xmrcc executed 7 times with the following output +Total(Mbytes): 7533893.9094 7533893.9094 +Total(Mbytes): 7533893.9094 7533893.9094 +Total(Mbytes): 2610929.2611 2610929.2611 +Total(Mbytes): 2612100.0463 2612100.0463 +Total(Mbytes): 2610885.9079 2610885.9079 +Total(Mbytes): 2611968.7567 2611968.7567 +Total(Mbytes): 2569007.5935 2569007.5935 + +Stopping point: during the 8th execution of xmrcc +----------------------------------------------------------------------------------------- + +5. aCV6Z (PySCF-MRCC) + +CC(5) - 1950GB/4-cores/time=2-23:30 (OOM Killed) + +Stopping point: during the 1st execution of xmrcc +----------------------------------------------------------------------------------------- + +6. aCV7Z (PySCF-MRCC) - Testing Cores + + ++ CC(4) - 1950GB/10-cores/time=0-23:00 (Disk quota exceeded) + +Memory requirements /Mbyte/: + Minimal Optimal +Real*8: 98464.6495 209352.5262 +Integer: 2669.6226 +Total: 101134.2720 212022.1487 + +Stopping point: CCSDT calculation after the 7th iteration + +Expected spin cases +Spin case 1 Alpha: 2 Beta: 2 Number of excitations: 8245876004 +Spin case 2 Alpha: 3 Beta: 1 Number of excitations: 10877123740 +Spin case 3 Alpha: 4 Beta: 0 Number of excitations: 669499953 + Number of 4 -fold excitations: 19792499697 + +CCSDT CC iterations /cctol=6/ + +Avg Wall per CC iteration[min]: 47.12 +Avg CPU per CC iteration[min]: 155.83 + +Iteration 1 CPU[min]: 274.809 Wall[min]: 154.383 +Iteration 2 CPU[min]: 458.676 Wall[min]: 209.589 +Iteration 3 CPU[min]: 638.042 Wall[min]: 263.685 +Iteration 4 CPU[min]: 821.609 Wall[min]: 318.405 +Iteration 5 CPU[min]: 1002.643 Wall[min]: 373.231 +Iteration 6 CPU[min]: 1181.915 Wall[min]: 428.278 +Iteration 7 CPU[min]: 1365.620 Wall[min]: 484.236 +===================================================================== + ++ CC(4) - 1950GB/12-cores/time=0-23:00 (Disk quota exceeded) + +Memory requirements /Mbyte/: + Minimal Optimal +Real*8: 100238.9641 209352.5262 +Integer: 2669.6226 +Total: 102908.5866 212022.1487 + +Stopping point: CCSDT calculation after the 6th iteration + +Expected spin cases +Spin case 1 Alpha: 2 Beta: 2 Number of excitations: 8245876004 +Spin case 2 Alpha: 3 Beta: 1 Number of excitations: 10877123740 +Spin case 3 Alpha: 4 Beta: 0 Number of excitations: 669499953 + Number of 4 -fold excitations: 19792499697 + +CCSDT CC iterations /cctol=6/ + +Avg Wall per CC iteration[min]: 44.57 +Avg CPU per CC iteration[min]: 181.80 + +Iteration 1 CPU[min]: 319.753 Wall[min]: 157.803 +Iteration 2 CPU[min]: 538.461 Wall[min]: 211.560 +Iteration 3 CPU[min]: 755.063 Wall[min]: 265.540 +Iteration 4 CPU[min]: 959.895 Wall[min]: 317.244 +Iteration 5 CPU[min]: 1160.440 Wall[min]: 368.769 +Iteration 6 CPU[min]: 1410.562 Wall[min]: 425.258 +===================================================================== + ++ CC(4) - 1950GB/16-cores/time=0-23:00 (Request for 261724570112 words of memory failed) + +Stopping point: Right at the beginning of the 1st xmrcc +----------------------------------------------------------------------------------------- + +7. aCV8Z (PySCF) - generate fort.55, we didn't run any calculations with MRCC yet. + +----------------------------------------------------------------------------------------- diff --git a/O+/table.pdf b/O+/table.pdf new file mode 100644 index 0000000..c647c37 Binary files /dev/null and b/O+/table.pdf differ diff --git a/O+/table.typ b/O+/table.typ new file mode 100644 index 0000000..d9adc80 --- /dev/null +++ b/O+/table.typ @@ -0,0 +1,36 @@ +#set text(size: 7pt) += Total Energies of O+: +#align(center)[ +#table( + columns: (auto, auto, auto, auto, auto, auto, auto, auto), + stroke: (x: none, y: none), + row-gutter: 0.2em, + column-gutter: 3.5pt, + align: (left, center+horizon, center+horizon, center+horizon, center+horizon, center+horizon, center+horizon, center+horizon), + inset: 3pt, + table.hline(stroke: 1pt), + table.header( + [#box(height: 2em, [])], + [#box(height: 2em, [aug-cc-pCV2Z])], + [#box(height: 2em, [aug-cc-pCV3Z])], + [#box(height: 2em, [aug-cc-pCV4Z])], + [#box(height: 2em, [aug-cc-pCV5Z])], + [#box(height: 2em, [aug-cc-pCV6Z])], + [#box(height: 2em, [aug-cc-pCV7Z])], + [#box(height: 2em, [aug-cc-pCV8Z])], +), + table.hline(stroke: 1pt), + pad(top: 1em, [UHF]), pad(top: 1em, [*-74.353 817 76*]), pad(top: 1em, [*-74.370 943 39*]), pad(top: 1em, [*-74.375 804 10*]), pad(top: 1em, [*-74.376 981 77*]), pad(top: 1em, [*-74.818 949 07*]), pad(top: 1em, [*-74.377 129 661*]), pad(top: 1em, [*-74.377 132 257*]), + [CCSD], [*-74.481 811 56*], [*-74.539 829 78*], [*-74.556 053 10*], [*--*], [*--*], [*-74.563 061 416*], [*--*], + [CCSD(T)], [*-74.482 690 78*], [*-74.541 779 41*], [*-74.558 291 59*], [*--*], [*--*], [*-74.565 446 682*], [*--*], + [CCSDT], [*-74.482 816 42*], [*-74.541 994 01*], [*-74.558 486 07*], [*--*], [*--*], [#highlight[*-74.565 611 170*]], [*--*], + [CCSDT(Q)/B], [*-74.482 832 04*], [*-74.542 021 62*], [*-74.558 517 82*], [*--*], [*--*], [*--*], [*--*], + [CCSDTQ], [*-74.482 834 68*], [*-74.542 023 23*], [*-74.558 519 66*], [*--*], [*--*], [*--*], [*--*], + [CCSDTQ(P)/B], [*-74.482 834 57*], [*-74.542 023 28*], [*-74.558 519 71*], [*--*], [*--*], [*--*], [*--*], + [CCSDTQP], [*-74.482 834 61*], [*-74.542 023 38*], [*-74.558 519 87*], [*--*], [*--*], [*--*], [*--*], + [CCSDTQP(H)/B], [*-74.482 834 61*], [*-74.542 023 38*], [*--*], [*--*], [*--*], [*--*], [*--*], + [CCSDTQPH], [*-74.482 834 63*], [*-74.542 023 38*], [*--*], [*--*], [*--*], [*--*], [*--*], + [CCSDTQPH(S)/B], [*-74.482 834 63*], [*--*], [*--*], [*--*], [*--*], [*--*], [*--*], + pad(bottom: 1em, [FCI = CCSDTQPHS]), pad(bottom: 1em, [*-74.482 834 63*]), pad(bottom: 1em, [*--*]), pad(bottom: 1em, [*--*]), pad(bottom: 1em, [*--*]), pad(bottom: 1em, [*--*]), pad(bottom: 1em, [*--*]), pad(bottom: 1em, [*--*]), + table.hline(stroke: 1pt), +)] diff --git a/O/DBOC/summary.txt b/O/DBOC/summary.txt index 1b22137..8b86d15 100644 --- a/O/DBOC/summary.txt +++ b/O/DBOC/summary.txt @@ -60,8 +60,8 @@ UHF-CC(n)/aCV(X)Z-NR/CFOUR-MRCC/16O: (5,2) (0.0023996883 - 0.0023958029)*219474.6313702 = 0.8527467327257858 CFOUR MRCC (5,3) (0.0024456594 - 0.0024417564)*219474.6313702 = 0.8566094862378860 CFOUR MRCC -(6,2) (need to convert from MOLPRO to GENBAS probably. -(6,3) ( +(6,2) (0.0024419113 - 0.0024404121)*219474.6313702 = 0.3290363673501877 CFOUR MRCC +(6,3) (0.0024439887 - 0.0024417739)*219474.6313702 = 0.4860924135587675 CFOUR MRCC (6,4) (7,2) diff --git a/O/NR/CFOUR-CFOUR/AE/aCV5Z-EMSL_CCSDT.txt b/O/NR/CFOUR-CFOUR/AE/aCV5Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..85c9c64 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/AE/aCV5Z-EMSL_CCSDT.txt @@ -0,0 +1,1788 @@ +Starting run at: Sat Mar 16 08:19:54 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra642 + Sat Mar 16 08:19:55 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +#OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + There are 181 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 1.43 seconds. +--executable xjoda finished with status 0 in 1.55 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 6 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 19 11 + 164200.000000000 2.600000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 24590.0000000000 2.050000000000000E-004 -4.600000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5592.00000000000 1.076000000000000E-003 -2.440000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 31.2200000000000 0.251686000000000 -6.814700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 13.8100000000000 0.362420000000000 -0.120368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 6.25600000000000 0.279051000000000 -0.148260000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.77600000000000 6.355200000000000E-002 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0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 48.5780000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.08/ 0.08 SECONDS. + @TWOEL-I, 356509 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 3168126 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1820398 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 7393486 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 12738519. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 35.20/ 35.56 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 35.31/ 35.92 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 36.00 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 181 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 39 + 2 28 + 3 28 + 4 16 + 5 28 + 6 16 + 7 16 + 8 10 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: CORE + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Memory information: 2018302 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 15 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.706644191010184 0.9200624681D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.647993057701726 0.9200508612D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.501521673568178 0.2428869498D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.737777388769061 0.2425564987D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.409433232445778 0.1652935285D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.796785824154099 0.6080066093D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.811920854136318 0.9457513775D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.812185789906266 0.1827030679D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.812241795877966 0.1201950302D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.812260494248306 0.3707869412D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.812261049756515 0.1049837429D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.812261050965205 0.4954486094D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.812261051024848 0.5391220553D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.812261051026994 0.1441771315D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.812261051026681 0.2999722093D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.812261051026738 0.1513287715D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.812261051026979 0.4765636809D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.812261051027022 0.3592227170D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 19 -74.812261051027249 0.2167339800D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 20 -74.812261051026809 0.6125082663D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 21 -74.812261051027079 0.1321045516D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 22 -74.812261051027278 0.3056589426D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 23 -74.812261051027249 0.2832187818D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 24 -74.812261051027292 0.2392238618D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 25 -74.812261051027036 0.2060669436D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 26 -74.812261051027477 0.2434195085D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 27 -74.812261051027264 0.5323801400D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000002 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.812261051027335 0.4181633653D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7059859312 -563.4385218489 Ag Ag (1) + 2 2 -1.4043779879 -38.2150678671 Ag Ag (1) + 3 112 -0.7027058354 -19.1215979041 u B1u (5) + 4 68 -0.7027058354 -19.1215979040 u B3u (3) + 5 40 -0.6065413113 -16.5048281698 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 113 0.1043624464 2.8398465410 u B1u (5) + 7 69 0.1043624464 2.8398465410 u B3u (3) + 8 41 0.1097440879 2.9862884516 Au B2u (2) + 9 3 0.1207827248 3.2866650319 Ag Ag (1) + 10 4 0.3914916762 10.6530301002 g Ag (1) + 11 156 0.3914916762 10.6530301002 g B2g (7) + 12 96 0.3997136655 10.8767618026 g B1g (4) + 13 140 0.3997136655 10.8767618026 g B3g (6) + 14 5 0.4022874656 10.9467984623 Ag Ag (1) + 15 114 0.4704328300 12.8011281023 u B1u (5) + 16 70 0.4704328300 12.8011281023 u B3u (3) + 17 42 0.4929531851 13.4139381180 Au B2u (2) + 18 6 0.7180939057 19.5403285858 Ag Ag (1) + 19 71 0.9578209934 26.0636342795 u B3u (3) + 20 115 0.9578209934 26.0636342795 u B1u (5) + 21 43 0.9672712680 26.3207893240 u B2u (2) + 22 172 0.9672712680 26.3207893240 u Au (8) + 23 72 0.9729554406 26.4754635241 u B3u (3) + 24 116 0.9729554406 26.4754635241 u B1u (5) + 25 44 0.9748454975 26.5268945874 Au B2u (2) + 26 157 1.2084575059 32.8838005165 g B2g (7) + 27 7 1.2084575059 32.8838005165 g Ag (1) + 28 141 1.2361954447 33.6385882023 g B3g (6) + 29 97 1.2361954447 33.6385882023 g B1g (4) + 30 8 1.2442563203 33.8579357807 Ag Ag (1) + 31 117 1.5867702222 43.1782128838 u B1u (5) + 32 73 1.5867702222 43.1782128838 u B3u (3) + 33 45 1.6367555436 44.5383826291 Au B2u (2) + 34 9 2.5733340367 70.0239790897 g Ag (1) + 35 158 2.5733340367 70.0239790897 g B2g (7) + 36 98 2.5878960686 70.4202321231 g B1g (4) + 37 142 2.5878960686 70.4202321231 g B3g (6) + 38 159 2.5983255634 70.7040331029 g B2g (7) + 39 10 2.5983255634 70.7040331029 g Ag (1) + 40 99 2.6045967034 70.8746794990 g B1g (4) + 41 143 2.6045967034 70.8746794990 g B3g (6) + 42 11 2.6066894698 70.9316265677 Ag Ag (1) + 43 12 2.7683641918 75.3310194133 Ag Ag (1) + 44 74 2.8177651774 76.6752885725 u B3u (3) + 45 118 2.8177651774 76.6752885725 u B1u (5) + 46 173 2.8438464563 77.3849962535 u Au (8) + 47 46 2.8438464563 77.3849962535 u B2u (2) + 48 75 2.8593304071 77.8063359758 u B3u (3) + 49 119 2.8593304071 77.8063359758 u B1u (5) + 50 47 2.8644164959 77.9447354867 Au B2u (2) + 51 13 3.1505819524 85.7316934405 g Ag (1) + 52 160 3.1505819524 85.7316934405 g B2g (7) + 53 144 3.2012110278 87.1093806205 g B3g (6) + 54 100 3.2012110278 87.1093806205 g B1g (4) + 55 14 3.2168367080 87.5345769955 Ag Ag (1) + 56 76 4.6813930791 127.3871819209 u B3u (3) + 57 120 4.6813930791 127.3871819209 u B1u (5) + 58 48 4.7529988157 129.3356730745 Au B2u (2) + 59 77 6.1176158554 166.4687905353 u B3u (3) + 60 121 6.1176158554 166.4687905353 u B1u (5) + 61 49 6.1374106919 167.0074354214 B2u (2) + 62 174 6.1374106919 167.0074354214 Au (8) + 63 122 6.1527878091 167.4258680513 u B1u (5) + 64 78 6.1527878091 167.4258680513 u B3u (3) + 65 175 6.1637636322 167.7245353841 u Au (8) + 66 50 6.1637636322 167.7245353841 u B2u (2) + 67 79 6.1703465974 167.9036669734 u B3u (3) + 68 123 6.1703465974 167.9036669734 u B1u (5) + 69 51 6.1725405483 167.9633674121 Au B2u (2) + 70 15 6.9772049570 189.8593991441 g Ag (1) + 71 161 6.9772049570 189.8593991441 g B2g (7) + 72 101 7.0075812673 190.6859805718 g B1g (4) + 73 145 7.0075812673 190.6859805718 g B3g (6) + 74 162 7.0292217214 191.2748472633 g B2g (7) + 75 16 7.0292217214 191.2748472633 g Ag (1) + 76 102 7.0421892128 191.6277106453 g B1g (4) + 77 146 7.0421892128 191.6277106453 g B3g (6) + 78 17 7.0465094742 191.7452709351 Ag Ag (1) + 79 124 7.2727514086 197.9016269526 u B1u (5) + 80 80 7.2727514086 197.9016269526 u B3u (3) + 81 176 7.3175946467 199.1218734969 u Au (8) + 82 52 7.3175946467 199.1218734969 u B2u (2) + 83 81 7.3442623057 199.8475373919 u B3u (3) + 84 125 7.3442623057 199.8475373919 u B1u (5) + 85 53 7.3530643251 200.0870525148 Au B2u (2) + 86 163 8.1281917525 221.1793421261 g B2g (7) + 87 18 8.1281917525 221.1793421261 g Ag (1) + 88 147 8.1908430360 222.8841702210 g B3g (6) + 89 103 8.1908430360 222.8841702210 g B1g (4) + 90 19 8.2112763648 223.4401893648 Ag Ag (1) + 91 20 9.1452897318 248.8559851969 Ag Ag (1) + 92 126 13.2083906873 359.4185830883 u B1u (5) + 93 82 13.2083906873 359.4185830885 u B3u (3) + 94 54 13.2855966857 361.5194651114 Au B2u (2) + 95 127 16.1057121575 438.2587084475 u B1u (5) + 96 83 16.1057121575 438.2587084475 u B3u (3) + 97 177 16.1382998073 439.1454634811 Au (8) + 98 55 16.1382998073 439.1454634811 B2u (2) + 99 128 16.1636143710 439.8343077784 u B1u (5) + 100 84 16.1636143710 439.8343077784 u B3u (3) + 101 178 16.1816812767 440.3259332777 u Au (8) + 102 56 16.1816812767 440.3259332777 u B2u (2) + 103 85 16.1925159743 440.6207603881 u B3u (3) + 104 129 16.1925159743 440.6207603881 u B1u (5) + 105 57 16.1961266806 440.7190126996 Au B2u (2) + 106 164 18.9395030980 515.3700802044 g B2g (7) + 107 21 18.9395030980 515.3700802044 g Ag (1) + 108 130 18.9605584510 515.9430254892 u B1u (5) + 109 86 18.9605584510 515.9430254892 u B3u (3) + 110 148 18.9821180190 516.5296911603 g B3g (6) + 111 104 18.9821180190 516.5296911603 g B1g (4) + 112 58 19.0121260782 517.3462519625 u B2u (2) + 113 179 19.0121260782 517.3462519625 u Au (8) + 114 165 19.0124859821 517.3560454473 g Ag (7) + 115 22 19.0124859821 517.3560454473 g B2g (1) + 116 105 19.0306806805 517.8511483608 g B1g (4) + 117 149 19.0306806805 517.8511483608 g B3g (6) + 118 23 19.0367414749 518.0160709604 Ag Ag (1) + 119 87 19.0429393656 518.1847241405 u B3u (3) + 120 131 19.0429393656 518.1847241405 u B1u (5) + 121 59 19.0531806657 518.4634040843 Au B2u (2) + 122 24 21.4437503145 583.5141113413 g Ag (1) + 123 166 21.4437503145 583.5141113413 g B2g (7) + 124 106 21.5039505667 585.1522434843 g B1g (4) + 125 150 21.5039505667 585.1522434843 g B3g (6) + 126 25 21.5239077508 585.6953060724 Ag Ag (1) + 127 26 28.0576635099 763.4878390768 Ag Ag (1) + 128 132 37.7765407002 1027.9519325175 u B1u (5) + 129 88 37.7765407002 1027.9519325179 u B3u (3) + 130 60 37.8405898222 1029.6947977344 Au B2u (2) + 131 27 60.8287032667 1655.2331663156 g Ag (1) + 132 167 60.8287032667 1655.2331663156 g B2g (7) + 133 107 60.8729304973 1656.4366504449 g B1g (4) + 134 151 60.8729304973 1656.4366504449 g B3g (6) + 135 28 60.8876221931 1656.8364318121 Ag Ag (1) + 136 133 71.6428031860 1949.4997853445 u B1u (5) + 137 89 71.6428031860 1949.4997853445 u B3u (3) + 138 180 71.6789226947 1950.4826471443 u Au (8) + 139 61 71.6789226947 1950.4826471443 u B2u (2) + 140 90 71.7005590412 1951.0714020644 u B3u (3) + 141 134 71.7005590412 1951.0714020644 u B1u (5) + 142 62 71.7077653295 1951.2674951389 Au B2u (2) + 143 29 80.7940967388 2198.5191428164 Ag Ag (1) + 144 135 107.0687320573 2913.4883181623 u B1u (5) + 145 91 107.0687320573 2913.4883181625 u B3u (3) + 146 63 107.1112288287 2914.6447141018 Au B2u (2) + 147 168 181.0201525648 4925.8087745677 g B2g (7) + 148 30 181.0201525648 4925.8087745677 g Ag (1) + 149 108 181.0452445248 4926.4915615106 g B1g (4) + 150 152 181.0452445248 4926.4915615106 g B3g (6) + 151 31 181.0535951672 4926.7187940440 Ag Ag (1) + 152 32 218.5788534298 5947.8329838118 Ag Ag (1) + 153 33 245.6139514403 6683.4954010309 g Ag (1) + 154 169 245.6139514403 6683.4954010309 g B2g (7) + 155 153 245.6315127513 6683.9732685980 g B3g (6) + 156 109 245.6315127513 6683.9732685980 g B1g (4) + 157 170 245.6440547969 6684.3145550083 g B2g (7) + 158 34 245.6440547969 6684.3145550084 g Ag (1) + 159 154 245.6515793311 6684.5193079927 g B3g (6) + 160 110 245.6515793311 6684.5193079927 g B1g (4) + 161 35 245.6540873942 6684.5875558599 Ag Ag (1) + 162 92 291.3468268809 7927.9502086295 u B3u (3) + 163 136 291.3468268809 7927.9502086295 u B1u (5) + 164 181 291.3625127555 7928.3770429771 u Au (8) + 165 64 291.3625127555 7928.3770429772 u B2u (2) + 166 137 291.3719157644 7928.6329118570 u B1u (5) + 167 93 291.3719157644 7928.6329118570 u B3u (3) + 168 65 291.3750487216 7928.7181639568 Au B2u (2) + 169 138 298.2773538090 8116.5394340351 u B1u (5) + 170 94 298.2773538090 8116.5394340352 u B3u (3) + 171 66 298.3008269499 8117.1781706701 Au B2u (2) + 172 171 556.3701181309 15139.6005967629 g B2g (7) + 173 36 556.3701181309 15139.6005967629 g Ag (1) + 174 155 556.3812055549 15139.9023009088 g B3g (6) + 175 111 556.3812055549 15139.9023009088 g B1g (4) + 176 37 556.3848977614 15140.0027709555 Ag Ag (1) + 177 38 582.1336790301 15840.6627301393 Ag Ag (1) + 178 139 837.0068466497 22776.1142126098 u B1u (5) + 179 95 837.0068466497 22776.1142126099 u B3u (3) + 180 67 837.0173663624 22776.4004685444 Au B2u (2) + 181 39 2067.6313566415 56263.1095754327 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6329914139 -561.4522400521 Ag Ag (1) + 2 2 -1.0855193230 -29.5384824864 Ag Ag (1) + 3 40 -0.5269544706 -14.3391601333 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 68 0.0567120753 1.5432140256 u B3u (3) + 5 112 0.0567120753 1.5432140256 u B1u (5) + 6 41 0.1111535093 3.0246407575 Au B2u (2) + 7 3 0.1296264961 3.5273162850 Ag Ag (1) + 8 69 0.1564601899 4.2574982146 u B3u (3) + 9 113 0.1564601899 4.2574982147 u B1u (5) + 10 4 0.4031731596 10.9708994218 g Ag (1) + 11 156 0.4031731596 10.9708994218 g B2g (7) + 12 140 0.4061888279 11.0529599274 g B3g (6) + 13 96 0.4061888279 11.0529599274 g B1g (4) + 14 5 0.4074793780 11.0880775814 Ag Ag (1) + 15 42 0.5029817376 13.6868289046 Au B2u (2) + 16 70 0.5619328536 15.2909703240 u B3u (3) + 17 114 0.5619328536 15.2909703240 u B1u (5) + 18 6 0.7564877169 20.5850773031 Ag Ag (1) + 19 71 0.9664797693 26.2992515514 u B3u (3) + 20 115 0.9664797693 26.2992515514 u B1u (5) + 21 43 0.9732746126 26.4841486369 u B2u (2) + 22 172 0.9732746126 26.4841486369 u Au (8) + 23 116 0.9774953111 26.5989996817 u B1u (5) + 24 72 0.9774953111 26.5989996817 u B3u (3) + 25 44 0.9789042691 26.6373393792 Au B2u (2) + 26 7 1.2800230570 34.8311981650 Ag Ag (1) + 27 97 1.2813612582 34.8676124717 g B1g (4) + 28 141 1.2813612582 34.8676124717 g B3g (6) + 29 8 1.2890746734 35.0775051695 g Ag (1) + 30 157 1.2890746734 35.0775051695 g B2g (7) + 31 45 1.6611794097 45.2029898135 Au B2u (2) + 32 73 1.7136174831 46.6299023335 u B3u (3) + 33 117 1.7136174831 46.6299023336 u B1u (5) + 34 9 2.5887909472 70.4445830069 g Ag (1) + 35 158 2.5887909472 70.4445830069 g B2g (7) + 36 98 2.5997326854 70.7423228405 g B1g (4) + 37 142 2.5997326854 70.7423228405 g B3g (6) + 38 10 2.6076720942 70.9583651380 g Ag (1) + 39 159 2.6076720942 70.9583651380 g B2g (7) + 40 99 2.6124840670 71.0893055723 g B1g (4) + 41 143 2.6124840670 71.0893055723 g B3g (6) + 42 11 2.6140958789 71.1331652045 Ag Ag (1) + 43 12 2.8374234863 77.2102183549 Ag Ag (1) + 44 118 2.8661755794 77.9926025840 u B1u (5) + 45 74 2.8661755794 77.9926025840 u B3u (3) + 46 173 2.8777209845 78.3067690274 u Au (8) + 47 46 2.8777209845 78.3067690274 u B2u (2) + 48 75 2.8850759725 78.5069084254 u B3u (3) + 49 119 2.8850759725 78.5069084254 u B1u (5) + 50 47 2.8875274319 78.5736160268 Au B2u (2) + 51 13 3.2818635489 89.3040472953 Ag Ag (1) + 52 100 3.2844609400 89.3747259005 g B1g (4) + 53 144 3.2844609400 89.3747259005 g B3g (6) + 54 14 3.2973671182 89.7259208649 g Ag (1) + 55 160 3.2973671182 89.7259208649 g B2g (7) + 56 48 4.7851112228 130.2094960958 Au B2u (2) + 57 76 4.8038178675 130.7185297772 u B3u (3) + 58 120 4.8038178675 130.7185297772 u B1u (5) + 59 121 6.1409730940 167.1043733089 u B1u (5) + 60 77 6.1409730940 167.1043733089 u B3u (3) + 61 49 6.1563295747 167.5222443937 B2u (2) + 62 174 6.1563295747 167.5222443937 Au (8) + 63 122 6.1684073375 167.8508970293 u B1u (5) + 64 78 6.1684073375 167.8508970293 u B3u (3) + 65 175 6.1771042764 168.0875527673 u Au (8) + 66 50 6.1771042764 168.0875527673 u B2u (2) + 67 79 6.1823499427 168.2302946042 u B3u (3) + 68 123 6.1823499427 168.2302946042 u B1u (5) + 69 51 6.1841030298 168.2779985294 Au B2u (2) + 70 15 7.0259197179 191.1849951826 g Ag (1) + 71 161 7.0259197179 191.1849951826 g B2g (7) + 72 101 7.0451072282 191.7071138801 g B1g (4) + 73 145 7.0451072282 191.7071138801 g B3g (6) + 74 162 7.0590568344 192.0867019624 g B2g (7) + 75 16 7.0590568344 192.0867019624 g Ag (1) + 76 102 7.0675205261 192.3170107219 g B1g (4) + 77 146 7.0675205261 192.3170107219 g B3g (6) + 78 17 7.0703571032 192.3941979113 Ag Ag (1) + 79 124 7.3650423429 200.4129909508 u B1u (5) + 80 80 7.3650423429 200.4129909508 u B3u (3) + 81 176 7.3827447202 200.8946971256 u Au (8) + 82 52 7.3827447202 200.8946971256 u B2u (2) + 83 81 7.3939157120 201.1986752663 u B3u (3) + 84 125 7.3939157120 201.1986752663 u B1u (5) + 85 53 7.3976671586 201.3007573195 Au B2u (2) + 86 163 8.2670633066 224.9582292289 g B2g (7) + 87 18 8.2670633066 224.9582292289 g Ag (1) + 88 103 8.2714745530 225.0782653437 g B1g (4) + 89 147 8.2714745530 225.0782653437 g B3g (6) + 90 19 8.2736904520 225.1385630235 Ag Ag (1) + 91 20 9.2138422734 250.7213946884 Ag Ag (1) + 92 82 13.2976900512 361.8485423168 u B3u (3) + 93 126 13.2976900512 361.8485423169 u B1u (5) + 94 54 13.3139426023 362.2907967163 Au B2u (2) + 95 127 16.1535351242 439.5600375290 u B1u (5) + 96 83 16.1535351242 439.5600375290 u B3u (3) + 97 177 16.1772364260 440.2049827399 Au (8) + 98 55 16.1772364260 440.2049827399 B2u (2) + 99 128 16.1958607277 440.7117757549 u B1u (5) + 100 84 16.1958607277 440.7117757549 u B3u (3) + 101 178 16.2092631355 441.0764738124 u Au (8) + 102 56 16.2092631355 441.0764738124 u B2u (2) + 103 85 16.2173436361 441.2963554109 u B3u (3) + 104 129 16.2173436361 441.2963554109 u B1u (5) + 105 57 16.2200435750 441.3698244852 Au B2u (2) + 106 164 19.0120297804 517.3436315670 g B2g (7) + 107 21 19.0120297804 517.3436315670 g Ag (1) + 108 148 19.0383452603 518.0597121801 g B3g (6) + 109 104 19.0383452603 518.0597121801 g B1g (4) + 110 86 19.0526243574 518.4482661667 u B3u (3) + 111 130 19.0526243574 518.4482661667 u B1u (5) + 112 165 19.0573938696 518.5780511917 g B2g (7) + 113 22 19.0573938696 518.5780511917 g Ag (1) + 114 105 19.0689210428 518.8917215212 g B1g (4) + 115 149 19.0689210428 518.8917215212 g B3g (6) + 116 23 19.0727795183 518.9967159770 Ag Ag (1) + 117 58 19.0776356404 519.1288577771 u B2u (2) + 118 179 19.0776356404 519.1288577771 u Au (8) + 119 87 19.0929821004 519.5464561842 u B3u (3) + 120 131 19.0929821004 519.5464561843 u B1u (5) + 121 59 19.0981413197 519.6868456786 Au B2u (2) + 122 24 21.5357435699 586.0173750834 g Ag (1) + 123 166 21.5357435699 586.0173750834 g B2g (7) + 124 106 21.5586388476 586.6403872646 g B1g (4) + 125 150 21.5586388476 586.6403872646 g B3g (6) + 126 25 21.5666106216 586.8573102634 Ag Ag (1) + 127 26 28.1011624466 764.6715053196 Ag Ag (1) + 128 88 37.8257684118 1029.2914866540 u B3u (3) + 129 132 37.8257684118 1029.2914866541 u B1u (5) + 130 60 37.8582883104 1030.1763980830 Au B2u (2) + 131 167 60.8729344190 1656.4367571593 g B2g (7) + 132 27 60.8729344190 1656.4367571593 g Ag (1) + 133 151 60.8997493972 1657.1664298117 g B3g (6) + 134 107 60.8997493972 1657.1664298118 g B1g (4) + 135 28 60.9087885556 1657.4123978149 Ag Ag (1) + 136 133 71.6891526710 1950.7610189507 u B1u (5) + 137 89 71.6891526710 1950.7610189507 u B3u (3) + 138 180 71.7121244594 1951.3861130923 u Au (8) + 139 61 71.7121244594 1951.3861130923 u B2u (2) + 140 90 71.7259828424 1951.7632188662 u B3u (3) + 141 134 71.7259828424 1951.7632188662 u B1u (5) + 142 62 71.7306142738 1951.8892465224 Au B2u (2) + 143 29 80.8143907719 2199.0713715319 Ag Ag (1) + 144 91 107.0895431333 2914.0546163298 u B3u (3) + 145 135 107.0895431333 2914.0546163298 u B1u (5) + 146 63 107.1194044963 2914.8671853280 Au B2u (2) + 147 168 181.0354721053 4926.2256404575 g B2g (7) + 148 30 181.0354721053 4926.2256404575 g Ag (1) + 149 108 181.0546935626 4926.7486829022 g B1g (4) + 150 152 181.0546935626 4926.7486829023 g B3g (6) + 151 31 181.0611233559 4926.9236464717 Ag Ag (1) + 152 32 218.5867532109 5948.0479477833 Ag Ag (1) + 153 33 245.6295703996 6683.9204145219 g Ag (1) + 154 169 245.6295703996 6683.9204145219 g B2g (7) + 155 153 245.6437093075 6684.3051537634 g B3g (6) + 156 109 245.6437093075 6684.3051537634 g B1g (4) + 157 170 245.6538198754 6684.5802763035 g B2g (7) + 158 34 245.6538198754 6684.5802763036 g Ag (1) + 159 154 245.6598907279 6684.7454725995 g B3g (6) + 160 110 245.6598907279 6684.7454725995 g B1g (4) + 161 35 245.6619150947 6684.8005584195 Ag Ag (1) + 162 92 291.3575775157 7928.2427482743 u B3u (3) + 163 136 291.3575775157 7928.2427482743 u B1u (5) + 164 181 291.3702643379 7928.5879742592 u Au (8) + 165 64 291.3702643379 7928.5879742592 u B2u (2) + 166 137 291.3778824310 7928.7952731100 u B1u (5) + 167 93 291.3778824310 7928.7952731100 u B3u (3) + 168 65 291.3804227458 7928.8643985910 Au B2u (2) + 169 138 298.2845613476 8116.7355611315 u B1u (5) + 170 94 298.2845613476 8116.7355611316 u B3u (3) + 171 66 298.3038281689 8117.2598379925 Au B2u (2) + 172 171 556.3741322867 15139.7098274959 g B2g (7) + 173 36 556.3741322867 15139.7098274959 g Ag (1) + 174 155 556.3837114493 15139.9704897631 g B3g (6) + 175 111 556.3837114493 15139.9704897631 g B1g (4) + 176 37 556.3869081375 15140.0574760711 Ag Ag (1) + 177 38 582.1363037962 15840.7341536562 Ag Ag (1) + 178 139 837.0089222004 22776.1706912162 u B1u (5) + 179 95 837.0089222004 22776.1706912162 u B3u (3) + 180 67 837.0182636445 22776.4248848329 Au B2u (2) + 181 39 2067.6322387691 56263.1335793457 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 9.17/ 3.22 seconds. +--executable xvscf finished with status 0 in 3.30 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 356509 AO integrals were read. + 581941 MO integrals (Spin case AAAA) were written to HF2AA. + 581941 MO integrals (Spin case BBBB) were written to HF2BB. + 1161421 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1820398 AO integrals were read. + 2447550 MO integrals (Spin case AAAA) were written to HF2AA. + 2447550 MO integrals (Spin case BBBB) were written to HF2BB. + 4895100 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 3168126 AO integrals were read. + 4535271 MO integrals (Spin case AAAA) were written to HF2AA. + 4535271 MO integrals (Spin case BBBB) were written to HF2BB. + 9056532 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 7393486 AO integrals were read. + 9564672 MO integrals (Spin case AAAA) were written to HF2AA. + 9564672 MO integrals (Spin case BBBB) were written to HF2BB. + 19129344 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7059859 1 92 107.0687321 3 + 2 -1.4043780 1 93 291.3468269 3 + 3 -0.6065413 2 94 291.3719158 3 + 4 -0.7027058 3 95 298.2773538 3 + 5 -0.7027058 5 96 837.0068466 3 + 6 0.1207827 1 97 0.3997137 4 + 7 0.3914917 1 98 1.2361954 4 + 8 0.4022875 1 99 2.5878961 4 + 9 0.7180939 1 100 2.6045967 4 + 10 1.2084575 1 101 3.2012110 4 + 11 1.2442563 1 102 7.0075813 4 + 12 2.5733340 1 103 7.0421892 4 + 13 2.5983256 1 104 8.1908430 4 + 14 2.6066895 1 105 18.9821180 4 + 15 2.7683642 1 106 19.0306807 4 + 16 3.1505820 1 107 21.5039506 4 + 17 3.2168367 1 108 60.8729305 4 + 18 6.9772050 1 109 181.0452445 4 + 19 7.0292217 1 110 245.6315128 4 + 20 7.0465095 1 111 245.6515793 4 + 21 8.1281918 1 112 556.3812056 4 + 22 8.2112764 1 113 0.1043624 5 + 23 9.1452897 1 114 0.4704328 5 + 24 18.9395031 1 115 0.9578210 5 + 25 19.0124860 1 116 0.9729554 5 + 26 19.0367415 1 117 1.5867702 5 + 27 21.4437503 1 118 2.8177652 5 + 28 21.5239078 1 119 2.8593304 5 + 29 28.0576635 1 120 4.6813931 5 + 30 60.8287033 1 121 6.1176159 5 + 31 60.8876222 1 122 6.1527878 5 + 32 80.7940967 1 123 6.1703466 5 + 33 181.0201526 1 124 7.2727514 5 + 34 181.0535952 1 125 7.3442623 5 + 35 218.5788534 1 126 13.2083907 5 + 36 245.6139514 1 127 16.1057122 5 + 37 245.6440548 1 128 16.1636144 5 + 38 245.6540874 1 129 16.1925160 5 + 39 556.3701181 1 130 18.9605585 5 + 40 556.3848978 1 131 19.0429394 5 + 41 582.1336790 1 132 37.7765407 5 + 42 2067.6313566 1 133 71.6428032 5 + 43 0.1097441 2 134 71.7005590 5 + 44 0.4929532 2 135 107.0687321 5 + 45 0.9672713 2 136 291.3468269 5 + 46 0.9748455 2 137 291.3719158 5 + 47 1.6367555 2 138 298.2773538 5 + 48 2.8438465 2 139 837.0068466 5 + 49 2.8644165 2 140 0.3997137 6 + 50 4.7529988 2 141 1.2361954 6 + 51 6.1374107 2 142 2.5878961 6 + 52 6.1637636 2 143 2.6045967 6 + 53 6.1725405 2 144 3.2012110 6 + 54 7.3175946 2 145 7.0075813 6 + 55 7.3530643 2 146 7.0421892 6 + 56 13.2855967 2 147 8.1908430 6 + 57 16.1382998 2 148 18.9821180 6 + 58 16.1816813 2 149 19.0306807 6 + 59 16.1961267 2 150 21.5039506 6 + 60 19.0121261 2 151 60.8729305 6 + 61 19.0531807 2 152 181.0452445 6 + 62 37.8405898 2 153 245.6315128 6 + 63 71.6789227 2 154 245.6515793 6 + 64 71.7077653 2 155 556.3812056 6 + 65 107.1112288 2 156 0.3914917 7 + 66 291.3625128 2 157 1.2084575 7 + 67 291.3750487 2 158 2.5733340 7 + 68 298.3008269 2 159 2.5983256 7 + 69 837.0173664 2 160 3.1505820 7 + 70 0.1043624 3 161 6.9772050 7 + 71 0.4704328 3 162 7.0292217 7 + 72 0.9578210 3 163 8.1281918 7 + 73 0.9729554 3 164 18.9395031 7 + 74 1.5867702 3 165 19.0124860 7 + 75 2.8177652 3 166 21.4437503 7 + 76 2.8593304 3 167 60.8287033 7 + 77 4.6813931 3 168 181.0201526 7 + 78 6.1176159 3 169 245.6139514 7 + 79 6.1527878 3 170 245.6440548 7 + 80 6.1703466 3 171 556.3701181 7 + 81 7.2727514 3 172 0.9672713 8 + 82 7.3442623 3 173 2.8438465 8 + 83 13.2083907 3 174 6.1374107 8 + 84 16.1057122 3 175 6.1637636 8 + 85 16.1636144 3 176 7.3175946 8 + 86 16.1925160 3 177 16.1382998 8 + 87 18.9605585 3 178 16.1816813 8 + 88 19.0429394 3 179 19.0121261 8 + 89 37.7765407 3 180 71.6789227 8 + 90 71.6428032 3 181 291.3625128 8 + 91 71.7005590 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6329914 1 92 291.3575775 3 + 2 -1.0855193 1 93 291.3778824 3 + 3 -0.5269545 2 94 298.2845613 3 + 4 0.1296265 1 95 837.0089222 3 + 5 0.4031732 1 96 0.4061888 4 + 6 0.4074794 1 97 1.2813613 4 + 7 0.7564877 1 98 2.5997327 4 + 8 1.2800231 1 99 2.6124841 4 + 9 1.2890747 1 100 3.2844609 4 + 10 2.5887909 1 101 7.0451072 4 + 11 2.6076721 1 102 7.0675205 4 + 12 2.6140959 1 103 8.2714746 4 + 13 2.8374235 1 104 19.0383453 4 + 14 3.2818635 1 105 19.0689210 4 + 15 3.2973671 1 106 21.5586388 4 + 16 7.0259197 1 107 60.8997494 4 + 17 7.0590568 1 108 181.0546936 4 + 18 7.0703571 1 109 245.6437093 4 + 19 8.2670633 1 110 245.6598907 4 + 20 8.2736905 1 111 556.3837114 4 + 21 9.2138423 1 112 0.0567121 5 + 22 19.0120298 1 113 0.1564602 5 + 23 19.0573939 1 114 0.5619329 5 + 24 19.0727795 1 115 0.9664798 5 + 25 21.5357436 1 116 0.9774953 5 + 26 21.5666106 1 117 1.7136175 5 + 27 28.1011624 1 118 2.8661756 5 + 28 60.8729344 1 119 2.8850760 5 + 29 60.9087886 1 120 4.8038179 5 + 30 80.8143908 1 121 6.1409731 5 + 31 181.0354721 1 122 6.1684073 5 + 32 181.0611234 1 123 6.1823499 5 + 33 218.5867532 1 124 7.3650423 5 + 34 245.6295704 1 125 7.3939157 5 + 35 245.6538199 1 126 13.2976901 5 + 36 245.6619151 1 127 16.1535351 5 + 37 556.3741323 1 128 16.1958607 5 + 38 556.3869081 1 129 16.2173436 5 + 39 582.1363038 1 130 19.0526244 5 + 40 2067.6322388 1 131 19.0929821 5 + 41 0.1111535 2 132 37.8257684 5 + 42 0.5029817 2 133 71.6891527 5 + 43 0.9732746 2 134 71.7259828 5 + 44 0.9789043 2 135 107.0895431 5 + 45 1.6611794 2 136 291.3575775 5 + 46 2.8777210 2 137 291.3778824 5 + 47 2.8875274 2 138 298.2845613 5 + 48 4.7851112 2 139 837.0089222 5 + 49 6.1563296 2 140 0.4061888 6 + 50 6.1771043 2 141 1.2813613 6 + 51 6.1841030 2 142 2.5997327 6 + 52 7.3827447 2 143 2.6124841 6 + 53 7.3976672 2 144 3.2844609 6 + 54 13.3139426 2 145 7.0451072 6 + 55 16.1772364 2 146 7.0675205 6 + 56 16.2092631 2 147 8.2714746 6 + 57 16.2200436 2 148 19.0383453 6 + 58 19.0776356 2 149 19.0689210 6 + 59 19.0981413 2 150 21.5586388 6 + 60 37.8582883 2 151 60.8997494 6 + 61 71.7121245 2 152 181.0546936 6 + 62 71.7306143 2 153 245.6437093 6 + 63 107.1194045 2 154 245.6598907 6 + 64 291.3702643 2 155 556.3837114 6 + 65 291.3804227 2 156 0.4031732 7 + 66 298.3038282 2 157 1.2890747 7 + 67 837.0182636 2 158 2.5887909 7 + 68 0.0567121 3 159 2.6076721 7 + 69 0.1564602 3 160 3.2973671 7 + 70 0.5619329 3 161 7.0259197 7 + 71 0.9664798 3 162 7.0590568 7 + 72 0.9774953 3 163 8.2670633 7 + 73 1.7136175 3 164 19.0120298 7 + 74 2.8661756 3 165 19.0573939 7 + 75 2.8850760 3 166 21.5357436 7 + 76 4.8038179 3 167 60.8729344 7 + 77 6.1409731 3 168 181.0354721 7 + 78 6.1684073 3 169 245.6295704 7 + 79 6.1823499 3 170 245.6538199 7 + 80 7.3650423 3 171 556.3741323 7 + 81 7.3939157 3 172 0.9732746 8 + 82 13.2976901 3 173 2.8777210 8 + 83 16.1535351 3 174 6.1563296 8 + 84 16.1958607 3 175 6.1771043 8 + 85 16.2173436 3 176 7.3827447 8 + 86 19.0526244 3 177 16.1772364 8 + 87 19.0929821 3 178 16.2092631 8 + 88 37.8257684 3 179 19.0776356 8 + 89 71.6891527 3 180 71.7121245 8 + 90 71.7259828 3 181 291.3702643 8 + 91 107.0895431 3 +------------------------------------------------------------------------ + -20.7059859311991 -1.40437798789361 -0.606541311301019 + -0.702705835383763 -0.702705835386349 0.120782724772145 + 0.391491676244636 0.402287465558651 0.718093905723425 + 1.20845750592993 1.24425632034024 2.57333403672771 + 2.59832556337149 2.60668946980857 2.76836419177741 + 3.15058195242246 3.21683670796144 6.97720495695389 + 7.02922172135190 7.04650947423399 8.12819175250391 + 8.21127636475902 9.14528973182876 18.9395030979729 + 19.0124859821462 19.0367414749085 21.4437503144842 + 21.5239077507671 28.0576635099258 60.8287032667202 + 60.8876221931470 80.7940967388097 181.020152564816 + 181.053595167235 218.578853429839 245.613951440295 + 245.644054796876 245.654087394171 556.370118130889 + 556.384897761410 582.133679030053 2067.63135664145 + 0.109744087896638 0.492953185100709 0.967271267952135 + 0.974845497469382 1.63675554360529 2.84384645631531 + 2.86441649588032 4.75299881572708 6.13741069192944 + 6.16376363224979 6.17254054830935 7.31759464669231 + 7.35306432508535 13.2855966856646 16.1382998073181 + 16.1816812767297 16.1961266805558 19.0121260781795 + 19.0531806657188 37.8405898222131 71.6789226946946 + 71.7077653295221 107.111228828659 291.362512755495 + 291.375048721589 298.300826949875 837.017366362358 + 0.104362446379679 0.470432830045235 0.957820993383655 + 0.972955440554887 1.58677022219293 2.81776517736715 + 2.85933040713539 4.68139307907922 6.11761585540414 + 6.15278780906417 6.17034659742435 7.27275140860973 + 7.34426230574977 13.2083906872762 16.1057121574896 + 16.1636143709772 16.1925159743290 18.9605584510346 + 19.0429393656079 37.7765407001654 71.6428031859824 + 71.7005590412001 107.068732057281 291.346826880895 + 291.371915764378 298.277353809038 837.006846649696 + 0.399713665517791 1.23619544467362 2.58789606864114 + 2.60459670341484 3.20121102775282 7.00758126732469 + 7.04218921281637 8.19084303597005 18.9821180190463 + 19.0306806805273 21.5039505666698 60.8729304973479 + 181.045244524782 245.631512751314 245.651579331051 + 556.381205554908 0.104362446379547 0.470432830044977 + 0.957820993383672 0.972955440554969 1.58677022219271 + 2.81776517736716 2.85933040713541 4.68139307907939 + 6.11761585540414 6.15278780906414 6.17034659742444 + 7.27275140860969 7.34426230574985 13.2083906872685 + 16.1057121574895 16.1636143709772 16.1925159743291 + 18.9605584510346 19.0429393656080 37.7765407001518 + 71.6428031859819 71.7005590412002 107.068732057273 + 291.346826880896 291.371915764377 298.277353809033 + 837.006846649695 0.399713665518167 1.23619544467327 + 2.58789606864115 2.60459670341495 3.20121102775274 + 7.00758126732473 7.04218921281656 8.19084303596989 + 18.9821180190462 19.0306806805276 21.5039505666698 + 60.8729304973480 181.045244524782 245.631512751314 + 245.651579331050 556.381205554908 0.391491676244677 + 1.20845750592993 2.57333403672774 2.59832556337148 + 3.15058195242259 6.97720495695391 7.02922172135188 + 8.12819175250390 18.9395030979728 19.0124859821462 + 21.4437503144843 60.8287032667203 181.020152564815 + 245.613951440296 245.644054796874 556.370118130887 + 0.967271267952140 2.84384645631530 6.13741069192944 + 6.16376363224978 7.31759464669225 16.1382998073180 + 16.1816812767297 19.0121260781795 71.6789226946943 + 291.362512755494 + -20.6329914138839 -1.08551932300352 -0.526954470580727 + 0.129626496129697 0.403173159577384 0.407479377965642 + 0.756487716940401 1.28002305700432 1.28907467341562 + 2.58879094720782 2.60767209424536 2.61409587887941 + 2.83742348633600 3.28186354888853 3.29736711823870 + 7.02591971794513 7.05905683436904 7.07035710324384 + 8.26706330663591 8.27369045204436 9.21384227339301 + 19.0120297804111 19.0573938696442 19.0727795183320 + 21.5357435698545 21.5666106216188 28.1011624465797 + 60.8729344190323 60.9087885555600 80.8143907719115 + 181.035472105306 181.061123355887 218.586753210910 + 245.629570399641 245.653819875382 245.661915094677 + 556.374132286707 556.386908137538 582.136303796160 + 2067.63223876908 0.111153509288232 0.502981737582442 + 0.973274612598560 0.978904269128711 1.66117940969875 + 2.87772098449964 2.88752743187592 4.78511122282067 + 6.15632957469209 6.17710427641557 6.18410302981686 + 7.38274472019772 7.39766715864708 13.3139426022814 + 16.1772364259830 16.2092631355286 16.2200435750434 + 19.0776356404261 19.0981413197318 37.8582883104370 + 71.7121244593663 71.7306142738188 107.119404496282 + 291.370264337948 291.380422745835 298.303828168929 + 837.018263644504 5.671207534253194E-002 0.156460189916169 + 0.561932853586485 0.966479769323584 0.977495311085658 + 1.71361748309892 2.86617557944616 2.88507597248460 + 4.80381786753357 6.14097309396196 6.16840733754399 + 6.18234994271417 7.36504234293339 7.39391571199231 + 13.2976900511722 16.1535351241630 16.1958607277164 + 16.2173436360780 19.0526243574489 19.0929821004340 + 37.8257684118315 71.6891526709641 71.7259828423946 + 107.089543133254 291.357577515676 291.377882430998 + 298.284561347645 837.008922200412 0.406188827850470 + 1.28136125823462 2.59973268542120 2.61248406695380 + 3.28446093999240 7.04510722818041 7.06752052605760 + 8.27147455295170 19.0383452603180 19.0689210428463 + 21.5586388476160 60.8997493972229 181.054693562630 + 245.643709307460 245.659890727920 556.383711449346 + 5.671207534261467E-002 0.156460189916336 0.561932853586533 + 0.966479769323586 0.977495311085611 1.71361748309950 + 2.86617557944615 2.88507597248472 4.80381786753432 + 6.14097309396195 6.16840733754397 6.18234994271427 + 7.36504234293339 7.39391571199260 13.2976900511754 + 16.1535351241629 16.1958607277163 16.2173436360783 + 19.0526243574489 19.0929821004342 37.8257684118363 + 71.6891526709637 71.7259828423946 107.089543133254 + 291.357577515677 291.377882430997 298.284561347643 + 837.008922200412 0.406188827850373 1.28136125823473 + 2.59973268542121 2.61248406695383 3.28446093999266 + 7.04510722818047 7.06752052605790 8.27147455295189 + 19.0383452603179 19.0689210428466 21.5586388476162 + 60.8997493972228 181.054693562631 245.643709307460 + 245.659890727920 556.383711449346 0.403173159577392 + 1.28907467341563 2.58879094720783 2.60767209424540 + 3.29736711823874 7.02591971794513 7.05905683436901 + 8.26706330663577 19.0120297804110 19.0573938696441 + 21.5357435698545 60.8729344190321 181.035472105306 + 245.629570399642 245.653819875381 556.374132286706 + 0.973274612598572 2.87772098449963 6.15632957469211 + 6.17710427641557 7.38274472019769 16.1772364259829 + 16.2092631355286 19.0776356404262 71.7121244593662 + 291.370264337946 + @CHECKOUT-I, Total execution time (CPU/WALL): 26.47/ 75.91 seconds. +--executable xvtran finished with status 0 in 76.00 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 15296473 + PPPH 1748211 + PPHH 51282 + PHPH 31479 + PHHH 1956 + HHHH 33 + + TOTAL 17129434 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16004482 + PPPH 1090997 + PPHH 19822 + PHPH 13534 + PHHH 586 + HHHH 13 + + TOTAL 17129434 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 31276919 + PPPH1H 1788425 + PPPH2H 1066895 + PPHH 62560 + PHPH1P 13246 + PHPH2P 32220 + PHHH1P 866 + PHHH2P 1238 + HHHH 28 + + TOTAL 34242397 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812261051027 a.u. + E2(AA) = -0.039052684736 a.u. + E2(BB) = -0.007113199743 a.u. + E2(AB) = -0.181031721768 a.u. + E2(SINGLE) = -0.004540922449 a.u. + E2(TOT) = -0.227197606247 a.u. + Total MP2 energy = -75.043999579723 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 114 44]-0.01425 [ 4 3 71 44]-0.01425 [ 5 3 117 47]-0.01310 +[ 4 3 74 47]-0.01310 [ 5 4 117 74]-0.01296 [ 5 4 114 71]-0.01275 +[ 5 3 117 44]-0.01264 [ 4 3 74 44]-0.01264 [ 5 4 157 10] 0.01248 +[ 5 3 114 47]-0.01161 [ 4 3 71 47]-0.01161 [ 5 4 114 74]-0.01151 +[ 5 4 117 71]-0.01151 [ 5 3 141 11]-0.01082 [ 4 3 98 11]-0.01082 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19803 symmetry allowed elements): 0.0805664221. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 42 7] 0.00959 [ 3 2 45 7] 0.00829 [ 3 2 141 113]-0.00769 +[ 3 2 97 69]-0.00769 [ 3 2 97 68]-0.00749 [ 3 2 141 112]-0.00749 +[ 3 2 45 13]-0.00726 [ 3 2 42 13]-0.00626 [ 3 2 144 113] 0.00576 +[ 3 2 100 69] 0.00576 [ 3 2 42 4]-0.00564 [ 3 2 100 68] 0.00536 +[ 3 2 144 112] 0.00536 [ 3 2 141 114]-0.00491 [ 3 2 97 70]-0.00491 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 6288 symmetry allowed elements): 0.0327759908. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 44 42]-0.02350 [ 3 3 47 45]-0.02163 [ 3 3 44 45]-0.01883 +[ 3 3 47 42]-0.01850 [ 5 3 114 42]-0.01668 [ 4 3 71 42]-0.01668 +[ 5 3 117 45]-0.01598 [ 4 3 74 45]-0.01598 [ 5 3 117 42]-0.01451 +[ 4 3 74 42]-0.01451 [ 3 3 11 8]-0.01435 [ 3 2 44 7] 0.01425 +[ 5 3 114 45]-0.01374 [ 4 3 71 45]-0.01374 [ 3 2 47 7] 0.01364 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 62560 symmetry allowed elements): 0.1550226447. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.05/ 70.71 seconds. +--executable xintprc finished with status 0 in 70.88 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.231800890691 a.u. + transposing abij + The total correlation energy is -0.245602180889 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.61315156E-02. + Largest element of DIIS residual : -0.61315156E-02. + transposing abij + The total correlation energy is -0.248683940311 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.34462600E-02. + Largest element of DIIS residual : -0.23935578E-02. + transposing abij + The total correlation energy is -0.249765853470 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.10548624E-02. + Largest element of DIIS residual : -0.72004217E-03. + transposing abij + The total correlation energy is -0.249991233957 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.50102913E-03. + Largest element of DIIS residual : -0.33723794E-03. + transposing abij + The total correlation energy is -0.250042324050 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.24498205E-03. + Largest element of DIIS residual : 0.16921465E-03. + transposing abij + The total correlation energy is -0.250054171524 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.92588603E-04. + Largest element of DIIS residual : -0.54695532E-04. + transposing abij + The total correlation energy is -0.250063179960 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.37204658E-04. + Largest element of DIIS residual : -0.16842775E-04. + transposing abij + The total correlation energy is -0.250065552053 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.11094610E-04. + Largest element of DIIS residual : -0.98910974E-05. + transposing abij + The total correlation energy is -0.250065681264 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.57390336E-05. + Largest element of DIIS residual : 0.27147733E-05. + transposing abij + The total correlation energy is -0.250065572408 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.19114824E-05. + Largest element of DIIS residual : -0.10461009E-05. + transposing abij + The total correlation energy is -0.250065527049 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.58438660E-06. + Largest element of DIIS residual : 0.28503138E-06. + transposing abij + The total correlation energy is -0.250065533994 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.15149535E-06. + Largest element of DIIS residual : 0.13076966E-06. + transposing abij + The total correlation energy is -0.250065532580 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.57003170E-07. + Largest element of DIIS residual : -0.50630026E-07. + transposing abij + The total correlation energy is -0.250065533927 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.24817634E-07. + Largest element of DIIS residual : -0.24321125E-07. + transposing abij + The total correlation energy is -0.250065535469 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.12844084E-07. + Largest element of DIIS residual : -0.10085280E-07. + transposing abij + The total correlation energy is -0.250065536702 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.71184949E-08. + Largest element of DIIS residual : -0.66238121E-08. + transposing abij + The total correlation energy is -0.250065537470 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.30474278E-08. + Largest element of DIIS residual : -0.15608298E-08. + transposing abij + The total correlation energy is -0.250065537790 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.15463933E-08. + Largest element of DIIS residual : -0.83127257E-09. + transposing abij + The total correlation energy is -0.250065537907 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.10270530E-08. + Largest element of DIIS residual : -0.57861779E-09. + transposing abij + The total correlation energy is -0.250065537960 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.50504997E-09. + Largest element of DIIS residual : -0.39965277E-09. + transposing abij + The total correlation energy is -0.250065537988 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.31188977E-09. + Largest element of DIIS residual : 0.18165200E-09. + transposing abij + The total correlation energy is -0.250065537990 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.11986351E-09. + Largest element of DIIS residual : -0.51698929E-10. + transposing abij + The total correlation energy is -0.250065538003 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.69337244E-10. + Largest element of DIIS residual : -0.19751547E-10. + Amplitude equations converged in 23iterations. + The total correlation energy is -0.250065537999 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 11 ]-0.01573 [ 2 9 ]-0.01355 [ 2 17 ] 0.01258 +[ 3 44 ] 0.01200 [ 3 47 ] 0.01039 [ 2 6 ] 0.00847 +[ 2 15 ] 0.00760 [ 2 8 ] 0.00707 [ 3 43 ] 0.00545 +[ 3 49 ] 0.00505 [ 5 113 ]-0.00422 [ 4 70 ]-0.00422 +[ 2 22 ]-0.00398 [ 3 50 ]-0.00379 [ 5 117 ] 0.00321 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 155 symmetry allowed elements): 0.0350092486. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 71 44]-0.01520 [ 5 3 114 44]-0.01520 [ 5 4 114 71]-0.01420 +[ 5 4 117 74]-0.01381 [ 4 3 74 47]-0.01363 [ 5 3 117 47]-0.01363 +[ 4 3 74 44]-0.01308 [ 5 3 117 44]-0.01308 [ 5 4 157 10] 0.01261 +[ 5 4 114 74]-0.01254 [ 5 4 117 71]-0.01254 [ 4 3 71 47]-0.01245 +[ 5 3 114 47]-0.01245 [ 4 3 98 11]-0.01182 [ 5 3 141 11]-0.01182 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19803 symmetry allowed elements): 0.0846126559. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 3 42 ]-0.02212 [ 3 41 ]-0.01896 [ 2 7 ] 0.01646 +[ 2 4 ]-0.01542 [ 2 8 ] 0.01393 [ 2 14 ]-0.01039 +[ 2 6 ]-0.00732 [ 3 45 ]-0.00433 [ 3 47 ]-0.00429 +[ 3 44 ] 0.00338 [ 3 48 ]-0.00336 [ 2 20 ] 0.00330 +[ 2 13 ]-0.00294 [ 3 53 ] 0.00256 [ 3 54 ] 0.00130 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 101 symmetry allowed elements): 0.0424769958. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 141 113]-0.00947 [ 3 2 97 69]-0.00947 [ 3 2 97 68]-0.00928 +[ 3 2 141 112]-0.00928 [ 3 2 42 7] 0.00912 [ 3 2 45 7] 0.00732 +[ 3 2 45 13]-0.00610 [ 3 2 144 113] 0.00600 [ 3 2 100 69] 0.00600 +[ 3 2 141 114]-0.00597 [ 3 2 97 70]-0.00597 [ 3 2 96 68] 0.00595 +[ 3 2 140 112] 0.00595 [ 3 2 42 4]-0.00589 [ 3 2 140 113] 0.00582 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 6288 symmetry allowed elements): 0.0354300762. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 44 42]-0.02772 [ 3 3 47 45]-0.02427 [ 3 3 47 42]-0.02274 +[ 3 3 44 45]-0.02180 [ 4 3 71 42]-0.01974 [ 5 3 114 42]-0.01974 +[ 5 2 10 113]-0.01739 [ 4 2 157 113]-0.01739 [ 5 2 157 69]-0.01739 +[ 4 2 10 69] 0.01739 [ 4 3 74 45]-0.01724 [ 5 3 117 45]-0.01724 +[ 5 2 10 112]-0.01712 [ 5 2 157 68]-0.01712 [ 4 2 157 112]-0.01712 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 62560 symmetry allowed elements): 0.1853495232. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.231800890691 -75.044061941718 DIIS + 1 -0.245602180889 -75.057863231916 DIIS + 2 -0.248683940311 -75.060944991338 DIIS + 3 -0.249765853470 -75.062026904497 DIIS + 4 -0.249991233957 -75.062252284984 DIIS + 5 -0.250042324050 -75.062303375077 DIIS + 6 -0.250054171524 -75.062315222551 DIIS + 7 -0.250063179960 -75.062324230987 DIIS + 8 -0.250065552053 -75.062326603081 DIIS + 9 -0.250065681264 -75.062326732291 DIIS + 10 -0.250065572408 -75.062326623435 DIIS + 11 -0.250065527049 -75.062326578077 DIIS + 12 -0.250065533994 -75.062326585022 DIIS + 13 -0.250065532580 -75.062326583607 DIIS + 14 -0.250065533927 -75.062326584954 DIIS + 15 -0.250065535469 -75.062326586497 DIIS + 16 -0.250065536702 -75.062326587730 DIIS + 17 -0.250065537470 -75.062326588497 DIIS + 18 -0.250065537790 -75.062326588817 DIIS + 19 -0.250065537907 -75.062326588934 DIIS + 20 -0.250065537960 -75.062326588987 DIIS + 21 -0.250065537988 -75.062326589015 DIIS + 22 -0.250065537990 -75.062326589017 DIIS + 23 -0.250065537999 -75.062326589026 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.81226105102733 a.u. + The correlation energy is -0.25006553799897 a.u. + The total energy is -75.06232658902630 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 5638.71/ 2130.13 seconds. +--executable xvcc finished with status 0 in 2130.25 seconds (walltime). + The final electronic energy is -75.062326589026299 a.u. + This computation required 2318.15 seconds (walltime). +Program finished with exit code 0 at: Sat Mar 16 08:58:33 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/AE/aCV5Z-EMSL_CCSDpT.txt b/O/NR/CFOUR-CFOUR/AE/aCV5Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..3db0838 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/AE/aCV5Z-EMSL_CCSDpT.txt @@ -0,0 +1,1756 @@ +Starting run at: Sat Mar 16 08:19:45 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra283 + Sat Mar 16 08:19:46 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +#OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + There are 181 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 1.82 seconds. +--executable xjoda finished with status 0 in 1.87 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 6 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 19 11 + 164200.000000000 2.600000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 24590.0000000000 2.050000000000000E-004 -4.600000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5592.00000000000 1.076000000000000E-003 -2.440000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 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0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 48.5780000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.09/ 0.09 SECONDS. + @TWOEL-I, 356509 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 3168126 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1820398 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 7393486 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 12738519. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 35.70/ 35.96 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 35.82/ 36.72 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 36.81 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 181 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 39 + 2 28 + 3 28 + 4 16 + 5 28 + 6 16 + 7 16 + 8 10 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: CORE + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Memory information: 2018302 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 15 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.706644191010184 0.9200624681D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.647993057701726 0.9200508612D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.501521673568178 0.2428869498D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.737777388769061 0.2425564987D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.409433232445778 0.1652935285D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.796785824154099 0.6080066093D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.811920854136318 0.9457513775D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.812185789906266 0.1827030679D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.812241795877966 0.1201950302D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.812260494248306 0.3707869412D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.812261049756515 0.1049837429D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.812261050965205 0.4954486094D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.812261051024848 0.5391220553D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.812261051026994 0.1441771315D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.812261051026681 0.2999722093D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.812261051026738 0.1513287715D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.812261051026979 0.4765636809D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.812261051027022 0.3592227170D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 19 -74.812261051027249 0.2167339800D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 20 -74.812261051026809 0.6125082663D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 21 -74.812261051027079 0.1321045516D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 22 -74.812261051027278 0.3056589426D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 23 -74.812261051027249 0.2832187818D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 24 -74.812261051027292 0.2392238618D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 25 -74.812261051027036 0.2060669436D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 26 -74.812261051027477 0.2434195085D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 27 -74.812261051027264 0.5323801400D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000002 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.812261051027335 0.4181633653D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 9 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 7 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7059859312 -563.4385218489 Ag Ag (1) + 2 2 -1.4043779879 -38.2150678671 Ag Ag (1) + 3 112 -0.7027058354 -19.1215979041 u B1u (5) + 4 68 -0.7027058354 -19.1215979040 u B3u (3) + 5 40 -0.6065413113 -16.5048281698 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 113 0.1043624464 2.8398465410 u B1u (5) + 7 69 0.1043624464 2.8398465410 u B3u (3) + 8 41 0.1097440879 2.9862884516 Au B2u (2) + 9 3 0.1207827248 3.2866650319 Ag Ag (1) + 10 4 0.3914916762 10.6530301002 g Ag (1) + 11 156 0.3914916762 10.6530301002 g B2g (7) + 12 96 0.3997136655 10.8767618026 g B1g (4) + 13 140 0.3997136655 10.8767618026 g B3g (6) + 14 5 0.4022874656 10.9467984623 Ag Ag (1) + 15 114 0.4704328300 12.8011281023 u B1u (5) + 16 70 0.4704328300 12.8011281023 u B3u (3) + 17 42 0.4929531851 13.4139381180 Au B2u (2) + 18 6 0.7180939057 19.5403285858 Ag Ag (1) + 19 71 0.9578209934 26.0636342795 u B3u (3) + 20 115 0.9578209934 26.0636342795 u B1u (5) + 21 43 0.9672712680 26.3207893240 u B2u (2) + 22 172 0.9672712680 26.3207893240 u Au (8) + 23 72 0.9729554406 26.4754635241 u B3u (3) + 24 116 0.9729554406 26.4754635241 u B1u (5) + 25 44 0.9748454975 26.5268945874 Au B2u (2) + 26 157 1.2084575059 32.8838005165 g B2g (7) + 27 7 1.2084575059 32.8838005165 g Ag (1) + 28 141 1.2361954447 33.6385882023 g B3g (6) + 29 97 1.2361954447 33.6385882023 g B1g (4) + 30 8 1.2442563203 33.8579357807 Ag Ag (1) + 31 117 1.5867702222 43.1782128838 u B1u (5) + 32 73 1.5867702222 43.1782128838 u B3u (3) + 33 45 1.6367555436 44.5383826291 Au B2u (2) + 34 9 2.5733340367 70.0239790897 g Ag (1) + 35 158 2.5733340367 70.0239790897 g B2g (7) + 36 98 2.5878960686 70.4202321231 g B1g (4) + 37 142 2.5878960686 70.4202321231 g B3g (6) + 38 159 2.5983255634 70.7040331029 g B2g (7) + 39 10 2.5983255634 70.7040331029 g Ag (1) + 40 99 2.6045967034 70.8746794990 g B1g (4) + 41 143 2.6045967034 70.8746794990 g B3g (6) + 42 11 2.6066894698 70.9316265677 Ag Ag (1) + 43 12 2.7683641918 75.3310194133 Ag Ag (1) + 44 74 2.8177651774 76.6752885725 u B3u (3) + 45 118 2.8177651774 76.6752885725 u B1u (5) + 46 173 2.8438464563 77.3849962535 u Au (8) + 47 46 2.8438464563 77.3849962535 u B2u (2) + 48 75 2.8593304071 77.8063359758 u B3u (3) + 49 119 2.8593304071 77.8063359758 u B1u (5) + 50 47 2.8644164959 77.9447354867 Au B2u (2) + 51 13 3.1505819524 85.7316934405 g Ag (1) + 52 160 3.1505819524 85.7316934405 g B2g (7) + 53 144 3.2012110278 87.1093806205 g B3g (6) + 54 100 3.2012110278 87.1093806205 g B1g (4) + 55 14 3.2168367080 87.5345769955 Ag Ag (1) + 56 76 4.6813930791 127.3871819209 u B3u (3) + 57 120 4.6813930791 127.3871819209 u B1u (5) + 58 48 4.7529988157 129.3356730745 Au B2u (2) + 59 77 6.1176158554 166.4687905353 u B3u (3) + 60 121 6.1176158554 166.4687905353 u B1u (5) + 61 49 6.1374106919 167.0074354214 B2u (2) + 62 174 6.1374106919 167.0074354214 Au (8) + 63 122 6.1527878091 167.4258680513 u B1u (5) + 64 78 6.1527878091 167.4258680513 u B3u (3) + 65 175 6.1637636322 167.7245353841 u Au (8) + 66 50 6.1637636322 167.7245353841 u B2u (2) + 67 79 6.1703465974 167.9036669734 u B3u (3) + 68 123 6.1703465974 167.9036669734 u B1u (5) + 69 51 6.1725405483 167.9633674121 Au B2u (2) + 70 15 6.9772049570 189.8593991441 g Ag (1) + 71 161 6.9772049570 189.8593991441 g B2g (7) + 72 101 7.0075812673 190.6859805718 g B1g (4) + 73 145 7.0075812673 190.6859805718 g B3g (6) + 74 162 7.0292217214 191.2748472633 g B2g (7) + 75 16 7.0292217214 191.2748472633 g Ag (1) + 76 102 7.0421892128 191.6277106453 g B1g (4) + 77 146 7.0421892128 191.6277106453 g B3g (6) + 78 17 7.0465094742 191.7452709351 Ag Ag (1) + 79 124 7.2727514086 197.9016269526 u B1u (5) + 80 80 7.2727514086 197.9016269526 u B3u (3) + 81 176 7.3175946467 199.1218734969 u Au (8) + 82 52 7.3175946467 199.1218734969 u B2u (2) + 83 81 7.3442623057 199.8475373919 u B3u (3) + 84 125 7.3442623057 199.8475373919 u B1u (5) + 85 53 7.3530643251 200.0870525148 Au B2u (2) + 86 163 8.1281917525 221.1793421261 g B2g (7) + 87 18 8.1281917525 221.1793421261 g Ag (1) + 88 147 8.1908430360 222.8841702210 g B3g (6) + 89 103 8.1908430360 222.8841702210 g B1g (4) + 90 19 8.2112763648 223.4401893648 Ag Ag (1) + 91 20 9.1452897318 248.8559851969 Ag Ag (1) + 92 126 13.2083906873 359.4185830883 u B1u (5) + 93 82 13.2083906873 359.4185830885 u B3u (3) + 94 54 13.2855966857 361.5194651114 Au B2u (2) + 95 127 16.1057121575 438.2587084475 u B1u (5) + 96 83 16.1057121575 438.2587084475 u B3u (3) + 97 177 16.1382998073 439.1454634811 Au (8) + 98 55 16.1382998073 439.1454634811 B2u (2) + 99 128 16.1636143710 439.8343077784 u B1u (5) + 100 84 16.1636143710 439.8343077784 u B3u (3) + 101 178 16.1816812767 440.3259332777 u Au (8) + 102 56 16.1816812767 440.3259332777 u B2u (2) + 103 85 16.1925159743 440.6207603881 u B3u (3) + 104 129 16.1925159743 440.6207603881 u B1u (5) + 105 57 16.1961266806 440.7190126996 Au B2u (2) + 106 164 18.9395030980 515.3700802044 g B2g (7) + 107 21 18.9395030980 515.3700802044 g Ag (1) + 108 130 18.9605584510 515.9430254892 u B1u (5) + 109 86 18.9605584510 515.9430254892 u B3u (3) + 110 148 18.9821180190 516.5296911603 g B3g (6) + 111 104 18.9821180190 516.5296911603 g B1g (4) + 112 58 19.0121260782 517.3462519625 u B2u (2) + 113 179 19.0121260782 517.3462519625 u Au (8) + 114 165 19.0124859821 517.3560454473 g Ag (7) + 115 22 19.0124859821 517.3560454473 g B2g (1) + 116 105 19.0306806805 517.8511483608 g B1g (4) + 117 149 19.0306806805 517.8511483608 g B3g (6) + 118 23 19.0367414749 518.0160709604 Ag Ag (1) + 119 87 19.0429393656 518.1847241405 u B3u (3) + 120 131 19.0429393656 518.1847241405 u B1u (5) + 121 59 19.0531806657 518.4634040843 Au B2u (2) + 122 24 21.4437503145 583.5141113413 g Ag (1) + 123 166 21.4437503145 583.5141113413 g B2g (7) + 124 106 21.5039505667 585.1522434843 g B1g (4) + 125 150 21.5039505667 585.1522434843 g B3g (6) + 126 25 21.5239077508 585.6953060724 Ag Ag (1) + 127 26 28.0576635099 763.4878390768 Ag Ag (1) + 128 132 37.7765407002 1027.9519325175 u B1u (5) + 129 88 37.7765407002 1027.9519325179 u B3u (3) + 130 60 37.8405898222 1029.6947977344 Au B2u (2) + 131 27 60.8287032667 1655.2331663156 g Ag (1) + 132 167 60.8287032667 1655.2331663156 g B2g (7) + 133 107 60.8729304973 1656.4366504449 g B1g (4) + 134 151 60.8729304973 1656.4366504449 g B3g (6) + 135 28 60.8876221931 1656.8364318121 Ag Ag (1) + 136 133 71.6428031860 1949.4997853445 u B1u (5) + 137 89 71.6428031860 1949.4997853445 u B3u (3) + 138 180 71.6789226947 1950.4826471443 u Au (8) + 139 61 71.6789226947 1950.4826471443 u B2u (2) + 140 90 71.7005590412 1951.0714020644 u B3u (3) + 141 134 71.7005590412 1951.0714020644 u B1u (5) + 142 62 71.7077653295 1951.2674951389 Au B2u (2) + 143 29 80.7940967388 2198.5191428164 Ag Ag (1) + 144 135 107.0687320573 2913.4883181623 u B1u (5) + 145 91 107.0687320573 2913.4883181625 u B3u (3) + 146 63 107.1112288287 2914.6447141018 Au B2u (2) + 147 168 181.0201525648 4925.8087745677 g B2g (7) + 148 30 181.0201525648 4925.8087745677 g Ag (1) + 149 108 181.0452445248 4926.4915615106 g B1g (4) + 150 152 181.0452445248 4926.4915615106 g B3g (6) + 151 31 181.0535951672 4926.7187940440 Ag Ag (1) + 152 32 218.5788534298 5947.8329838118 Ag Ag (1) + 153 33 245.6139514403 6683.4954010309 g Ag (1) + 154 169 245.6139514403 6683.4954010309 g B2g (7) + 155 153 245.6315127513 6683.9732685980 g B3g (6) + 156 109 245.6315127513 6683.9732685980 g B1g (4) + 157 170 245.6440547969 6684.3145550083 g B2g (7) + 158 34 245.6440547969 6684.3145550084 g Ag (1) + 159 154 245.6515793311 6684.5193079927 g B3g (6) + 160 110 245.6515793311 6684.5193079927 g B1g (4) + 161 35 245.6540873942 6684.5875558599 Ag Ag (1) + 162 92 291.3468268809 7927.9502086295 u B3u (3) + 163 136 291.3468268809 7927.9502086295 u B1u (5) + 164 181 291.3625127555 7928.3770429771 u Au (8) + 165 64 291.3625127555 7928.3770429772 u B2u (2) + 166 137 291.3719157644 7928.6329118570 u B1u (5) + 167 93 291.3719157644 7928.6329118570 u B3u (3) + 168 65 291.3750487216 7928.7181639568 Au B2u (2) + 169 138 298.2773538090 8116.5394340351 u B1u (5) + 170 94 298.2773538090 8116.5394340352 u B3u (3) + 171 66 298.3008269499 8117.1781706701 Au B2u (2) + 172 171 556.3701181309 15139.6005967629 g B2g (7) + 173 36 556.3701181309 15139.6005967629 g Ag (1) + 174 155 556.3812055549 15139.9023009088 g B3g (6) + 175 111 556.3812055549 15139.9023009088 g B1g (4) + 176 37 556.3848977614 15140.0027709555 Ag Ag (1) + 177 38 582.1336790301 15840.6627301393 Ag Ag (1) + 178 139 837.0068466497 22776.1142126098 u B1u (5) + 179 95 837.0068466497 22776.1142126099 u B3u (3) + 180 67 837.0173663624 22776.4004685444 Au B2u (2) + 181 39 2067.6313566415 56263.1095754327 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6329914139 -561.4522400521 Ag Ag (1) + 2 2 -1.0855193230 -29.5384824864 Ag Ag (1) + 3 40 -0.5269544706 -14.3391601333 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 68 0.0567120753 1.5432140256 u B3u (3) + 5 112 0.0567120753 1.5432140256 u B1u (5) + 6 41 0.1111535093 3.0246407575 Au B2u (2) + 7 3 0.1296264961 3.5273162850 Ag Ag (1) + 8 69 0.1564601899 4.2574982146 u B3u (3) + 9 113 0.1564601899 4.2574982147 u B1u (5) + 10 4 0.4031731596 10.9708994218 g Ag (1) + 11 156 0.4031731596 10.9708994218 g B2g (7) + 12 140 0.4061888279 11.0529599274 g B3g (6) + 13 96 0.4061888279 11.0529599274 g B1g (4) + 14 5 0.4074793780 11.0880775814 Ag Ag (1) + 15 42 0.5029817376 13.6868289046 Au B2u (2) + 16 70 0.5619328536 15.2909703240 u B3u (3) + 17 114 0.5619328536 15.2909703240 u B1u (5) + 18 6 0.7564877169 20.5850773031 Ag Ag (1) + 19 71 0.9664797693 26.2992515514 u B3u (3) + 20 115 0.9664797693 26.2992515514 u B1u (5) + 21 43 0.9732746126 26.4841486369 u B2u (2) + 22 172 0.9732746126 26.4841486369 u Au (8) + 23 116 0.9774953111 26.5989996817 u B1u (5) + 24 72 0.9774953111 26.5989996817 u B3u (3) + 25 44 0.9789042691 26.6373393792 Au B2u (2) + 26 7 1.2800230570 34.8311981650 Ag Ag (1) + 27 97 1.2813612582 34.8676124717 g B1g (4) + 28 141 1.2813612582 34.8676124717 g B3g (6) + 29 8 1.2890746734 35.0775051695 g Ag (1) + 30 157 1.2890746734 35.0775051695 g B2g (7) + 31 45 1.6611794097 45.2029898135 Au B2u (2) + 32 73 1.7136174831 46.6299023335 u B3u (3) + 33 117 1.7136174831 46.6299023336 u B1u (5) + 34 9 2.5887909472 70.4445830069 g Ag (1) + 35 158 2.5887909472 70.4445830069 g B2g (7) + 36 98 2.5997326854 70.7423228405 g B1g (4) + 37 142 2.5997326854 70.7423228405 g B3g (6) + 38 10 2.6076720942 70.9583651380 g Ag (1) + 39 159 2.6076720942 70.9583651380 g B2g (7) + 40 99 2.6124840670 71.0893055723 g B1g (4) + 41 143 2.6124840670 71.0893055723 g B3g (6) + 42 11 2.6140958789 71.1331652045 Ag Ag (1) + 43 12 2.8374234863 77.2102183549 Ag Ag (1) + 44 118 2.8661755794 77.9926025840 u B1u (5) + 45 74 2.8661755794 77.9926025840 u B3u (3) + 46 173 2.8777209845 78.3067690274 u Au (8) + 47 46 2.8777209845 78.3067690274 u B2u (2) + 48 75 2.8850759725 78.5069084254 u B3u (3) + 49 119 2.8850759725 78.5069084254 u B1u (5) + 50 47 2.8875274319 78.5736160268 Au B2u (2) + 51 13 3.2818635489 89.3040472953 Ag Ag (1) + 52 100 3.2844609400 89.3747259005 g B1g (4) + 53 144 3.2844609400 89.3747259005 g B3g (6) + 54 14 3.2973671182 89.7259208649 g Ag (1) + 55 160 3.2973671182 89.7259208649 g B2g (7) + 56 48 4.7851112228 130.2094960958 Au B2u (2) + 57 76 4.8038178675 130.7185297772 u B3u (3) + 58 120 4.8038178675 130.7185297772 u B1u (5) + 59 121 6.1409730940 167.1043733089 u B1u (5) + 60 77 6.1409730940 167.1043733089 u B3u (3) + 61 49 6.1563295747 167.5222443937 B2u (2) + 62 174 6.1563295747 167.5222443937 Au (8) + 63 122 6.1684073375 167.8508970293 u B1u (5) + 64 78 6.1684073375 167.8508970293 u B3u (3) + 65 175 6.1771042764 168.0875527673 u Au (8) + 66 50 6.1771042764 168.0875527673 u B2u (2) + 67 79 6.1823499427 168.2302946042 u B3u (3) + 68 123 6.1823499427 168.2302946042 u B1u (5) + 69 51 6.1841030298 168.2779985294 Au B2u (2) + 70 15 7.0259197179 191.1849951826 g Ag (1) + 71 161 7.0259197179 191.1849951826 g B2g (7) + 72 101 7.0451072282 191.7071138801 g B1g (4) + 73 145 7.0451072282 191.7071138801 g B3g (6) + 74 162 7.0590568344 192.0867019624 g B2g (7) + 75 16 7.0590568344 192.0867019624 g Ag (1) + 76 102 7.0675205261 192.3170107219 g B1g (4) + 77 146 7.0675205261 192.3170107219 g B3g (6) + 78 17 7.0703571032 192.3941979113 Ag Ag (1) + 79 124 7.3650423429 200.4129909508 u B1u (5) + 80 80 7.3650423429 200.4129909508 u B3u (3) + 81 176 7.3827447202 200.8946971256 u Au (8) + 82 52 7.3827447202 200.8946971256 u B2u (2) + 83 81 7.3939157120 201.1986752663 u B3u (3) + 84 125 7.3939157120 201.1986752663 u B1u (5) + 85 53 7.3976671586 201.3007573195 Au B2u (2) + 86 163 8.2670633066 224.9582292289 g B2g (7) + 87 18 8.2670633066 224.9582292289 g Ag (1) + 88 103 8.2714745530 225.0782653437 g B1g (4) + 89 147 8.2714745530 225.0782653437 g B3g (6) + 90 19 8.2736904520 225.1385630235 Ag Ag (1) + 91 20 9.2138422734 250.7213946884 Ag Ag (1) + 92 82 13.2976900512 361.8485423168 u B3u (3) + 93 126 13.2976900512 361.8485423169 u B1u (5) + 94 54 13.3139426023 362.2907967163 Au B2u (2) + 95 127 16.1535351242 439.5600375290 u B1u (5) + 96 83 16.1535351242 439.5600375290 u B3u (3) + 97 177 16.1772364260 440.2049827399 Au (8) + 98 55 16.1772364260 440.2049827399 B2u (2) + 99 128 16.1958607277 440.7117757549 u B1u (5) + 100 84 16.1958607277 440.7117757549 u B3u (3) + 101 178 16.2092631355 441.0764738124 u Au (8) + 102 56 16.2092631355 441.0764738124 u B2u (2) + 103 85 16.2173436361 441.2963554109 u B3u (3) + 104 129 16.2173436361 441.2963554109 u B1u (5) + 105 57 16.2200435750 441.3698244852 Au B2u (2) + 106 164 19.0120297804 517.3436315670 g B2g (7) + 107 21 19.0120297804 517.3436315670 g Ag (1) + 108 148 19.0383452603 518.0597121801 g B3g (6) + 109 104 19.0383452603 518.0597121801 g B1g (4) + 110 86 19.0526243574 518.4482661667 u B3u (3) + 111 130 19.0526243574 518.4482661667 u B1u (5) + 112 165 19.0573938696 518.5780511917 g B2g (7) + 113 22 19.0573938696 518.5780511917 g Ag (1) + 114 105 19.0689210428 518.8917215212 g B1g (4) + 115 149 19.0689210428 518.8917215212 g B3g (6) + 116 23 19.0727795183 518.9967159770 Ag Ag (1) + 117 58 19.0776356404 519.1288577771 u B2u (2) + 118 179 19.0776356404 519.1288577771 u Au (8) + 119 87 19.0929821004 519.5464561842 u B3u (3) + 120 131 19.0929821004 519.5464561843 u B1u (5) + 121 59 19.0981413197 519.6868456786 Au B2u (2) + 122 24 21.5357435699 586.0173750834 g Ag (1) + 123 166 21.5357435699 586.0173750834 g B2g (7) + 124 106 21.5586388476 586.6403872646 g B1g (4) + 125 150 21.5586388476 586.6403872646 g B3g (6) + 126 25 21.5666106216 586.8573102634 Ag Ag (1) + 127 26 28.1011624466 764.6715053196 Ag Ag (1) + 128 88 37.8257684118 1029.2914866540 u B3u (3) + 129 132 37.8257684118 1029.2914866541 u B1u (5) + 130 60 37.8582883104 1030.1763980830 Au B2u (2) + 131 167 60.8729344190 1656.4367571593 g B2g (7) + 132 27 60.8729344190 1656.4367571593 g Ag (1) + 133 151 60.8997493972 1657.1664298117 g B3g (6) + 134 107 60.8997493972 1657.1664298118 g B1g (4) + 135 28 60.9087885556 1657.4123978149 Ag Ag (1) + 136 133 71.6891526710 1950.7610189507 u B1u (5) + 137 89 71.6891526710 1950.7610189507 u B3u (3) + 138 180 71.7121244594 1951.3861130923 u Au (8) + 139 61 71.7121244594 1951.3861130923 u B2u (2) + 140 90 71.7259828424 1951.7632188662 u B3u (3) + 141 134 71.7259828424 1951.7632188662 u B1u (5) + 142 62 71.7306142738 1951.8892465224 Au B2u (2) + 143 29 80.8143907719 2199.0713715319 Ag Ag (1) + 144 91 107.0895431333 2914.0546163298 u B3u (3) + 145 135 107.0895431333 2914.0546163298 u B1u (5) + 146 63 107.1194044963 2914.8671853280 Au B2u (2) + 147 168 181.0354721053 4926.2256404575 g B2g (7) + 148 30 181.0354721053 4926.2256404575 g Ag (1) + 149 108 181.0546935626 4926.7486829022 g B1g (4) + 150 152 181.0546935626 4926.7486829023 g B3g (6) + 151 31 181.0611233559 4926.9236464717 Ag Ag (1) + 152 32 218.5867532109 5948.0479477833 Ag Ag (1) + 153 33 245.6295703996 6683.9204145219 g Ag (1) + 154 169 245.6295703996 6683.9204145219 g B2g (7) + 155 153 245.6437093075 6684.3051537634 g B3g (6) + 156 109 245.6437093075 6684.3051537634 g B1g (4) + 157 170 245.6538198754 6684.5802763035 g B2g (7) + 158 34 245.6538198754 6684.5802763036 g Ag (1) + 159 154 245.6598907279 6684.7454725995 g B3g (6) + 160 110 245.6598907279 6684.7454725995 g B1g (4) + 161 35 245.6619150947 6684.8005584195 Ag Ag (1) + 162 92 291.3575775157 7928.2427482743 u B3u (3) + 163 136 291.3575775157 7928.2427482743 u B1u (5) + 164 181 291.3702643379 7928.5879742592 u Au (8) + 165 64 291.3702643379 7928.5879742592 u B2u (2) + 166 137 291.3778824310 7928.7952731100 u B1u (5) + 167 93 291.3778824310 7928.7952731100 u B3u (3) + 168 65 291.3804227458 7928.8643985910 Au B2u (2) + 169 138 298.2845613476 8116.7355611315 u B1u (5) + 170 94 298.2845613476 8116.7355611316 u B3u (3) + 171 66 298.3038281689 8117.2598379925 Au B2u (2) + 172 171 556.3741322867 15139.7098274959 g B2g (7) + 173 36 556.3741322867 15139.7098274959 g Ag (1) + 174 155 556.3837114493 15139.9704897631 g B3g (6) + 175 111 556.3837114493 15139.9704897631 g B1g (4) + 176 37 556.3869081375 15140.0574760711 Ag Ag (1) + 177 38 582.1363037962 15840.7341536562 Ag Ag (1) + 178 139 837.0089222004 22776.1706912162 u B1u (5) + 179 95 837.0089222004 22776.1706912162 u B3u (3) + 180 67 837.0182636445 22776.4248848329 Au B2u (2) + 181 39 2067.6322387691 56263.1335793457 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 3.04/ 3.09 seconds. +--executable xvscf finished with status 0 in 3.16 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 356509 AO integrals were read. + 581941 MO integrals (Spin case AAAA) were written to HF2AA. + 581941 MO integrals (Spin case BBBB) were written to HF2BB. + 1161421 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1820398 AO integrals were read. + 2447550 MO integrals (Spin case AAAA) were written to HF2AA. + 2447550 MO integrals (Spin case BBBB) were written to HF2BB. + 4895100 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 3168126 AO integrals were read. + 4535271 MO integrals (Spin case AAAA) were written to HF2AA. + 4535271 MO integrals (Spin case BBBB) were written to HF2BB. + 9056532 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 7393486 AO integrals were read. + 9564672 MO integrals (Spin case AAAA) were written to HF2AA. + 9564672 MO integrals (Spin case BBBB) were written to HF2BB. + 19129344 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7059859 1 92 107.0687321 3 + 2 -1.4043780 1 93 291.3468269 3 + 3 -0.6065413 2 94 291.3719158 3 + 4 -0.7027058 3 95 298.2773538 3 + 5 -0.7027058 5 96 837.0068466 3 + 6 0.1207827 1 97 0.3997137 4 + 7 0.3914917 1 98 1.2361954 4 + 8 0.4022875 1 99 2.5878961 4 + 9 0.7180939 1 100 2.6045967 4 + 10 1.2084575 1 101 3.2012110 4 + 11 1.2442563 1 102 7.0075813 4 + 12 2.5733340 1 103 7.0421892 4 + 13 2.5983256 1 104 8.1908430 4 + 14 2.6066895 1 105 18.9821180 4 + 15 2.7683642 1 106 19.0306807 4 + 16 3.1505820 1 107 21.5039506 4 + 17 3.2168367 1 108 60.8729305 4 + 18 6.9772050 1 109 181.0452445 4 + 19 7.0292217 1 110 245.6315128 4 + 20 7.0465095 1 111 245.6515793 4 + 21 8.1281918 1 112 556.3812056 4 + 22 8.2112764 1 113 0.1043624 5 + 23 9.1452897 1 114 0.4704328 5 + 24 18.9395031 1 115 0.9578210 5 + 25 19.0124860 1 116 0.9729554 5 + 26 19.0367415 1 117 1.5867702 5 + 27 21.4437503 1 118 2.8177652 5 + 28 21.5239078 1 119 2.8593304 5 + 29 28.0576635 1 120 4.6813931 5 + 30 60.8287033 1 121 6.1176159 5 + 31 60.8876222 1 122 6.1527878 5 + 32 80.7940967 1 123 6.1703466 5 + 33 181.0201526 1 124 7.2727514 5 + 34 181.0535952 1 125 7.3442623 5 + 35 218.5788534 1 126 13.2083907 5 + 36 245.6139514 1 127 16.1057122 5 + 37 245.6440548 1 128 16.1636144 5 + 38 245.6540874 1 129 16.1925160 5 + 39 556.3701181 1 130 18.9605585 5 + 40 556.3848978 1 131 19.0429394 5 + 41 582.1336790 1 132 37.7765407 5 + 42 2067.6313566 1 133 71.6428032 5 + 43 0.1097441 2 134 71.7005590 5 + 44 0.4929532 2 135 107.0687321 5 + 45 0.9672713 2 136 291.3468269 5 + 46 0.9748455 2 137 291.3719158 5 + 47 1.6367555 2 138 298.2773538 5 + 48 2.8438465 2 139 837.0068466 5 + 49 2.8644165 2 140 0.3997137 6 + 50 4.7529988 2 141 1.2361954 6 + 51 6.1374107 2 142 2.5878961 6 + 52 6.1637636 2 143 2.6045967 6 + 53 6.1725405 2 144 3.2012110 6 + 54 7.3175946 2 145 7.0075813 6 + 55 7.3530643 2 146 7.0421892 6 + 56 13.2855967 2 147 8.1908430 6 + 57 16.1382998 2 148 18.9821180 6 + 58 16.1816813 2 149 19.0306807 6 + 59 16.1961267 2 150 21.5039506 6 + 60 19.0121261 2 151 60.8729305 6 + 61 19.0531807 2 152 181.0452445 6 + 62 37.8405898 2 153 245.6315128 6 + 63 71.6789227 2 154 245.6515793 6 + 64 71.7077653 2 155 556.3812056 6 + 65 107.1112288 2 156 0.3914917 7 + 66 291.3625128 2 157 1.2084575 7 + 67 291.3750487 2 158 2.5733340 7 + 68 298.3008269 2 159 2.5983256 7 + 69 837.0173664 2 160 3.1505820 7 + 70 0.1043624 3 161 6.9772050 7 + 71 0.4704328 3 162 7.0292217 7 + 72 0.9578210 3 163 8.1281918 7 + 73 0.9729554 3 164 18.9395031 7 + 74 1.5867702 3 165 19.0124860 7 + 75 2.8177652 3 166 21.4437503 7 + 76 2.8593304 3 167 60.8287033 7 + 77 4.6813931 3 168 181.0201526 7 + 78 6.1176159 3 169 245.6139514 7 + 79 6.1527878 3 170 245.6440548 7 + 80 6.1703466 3 171 556.3701181 7 + 81 7.2727514 3 172 0.9672713 8 + 82 7.3442623 3 173 2.8438465 8 + 83 13.2083907 3 174 6.1374107 8 + 84 16.1057122 3 175 6.1637636 8 + 85 16.1636144 3 176 7.3175946 8 + 86 16.1925160 3 177 16.1382998 8 + 87 18.9605585 3 178 16.1816813 8 + 88 19.0429394 3 179 19.0121261 8 + 89 37.7765407 3 180 71.6789227 8 + 90 71.6428032 3 181 291.3625128 8 + 91 71.7005590 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6329914 1 92 291.3575775 3 + 2 -1.0855193 1 93 291.3778824 3 + 3 -0.5269545 2 94 298.2845613 3 + 4 0.1296265 1 95 837.0089222 3 + 5 0.4031732 1 96 0.4061888 4 + 6 0.4074794 1 97 1.2813613 4 + 7 0.7564877 1 98 2.5997327 4 + 8 1.2800231 1 99 2.6124841 4 + 9 1.2890747 1 100 3.2844609 4 + 10 2.5887909 1 101 7.0451072 4 + 11 2.6076721 1 102 7.0675205 4 + 12 2.6140959 1 103 8.2714746 4 + 13 2.8374235 1 104 19.0383453 4 + 14 3.2818635 1 105 19.0689210 4 + 15 3.2973671 1 106 21.5586388 4 + 16 7.0259197 1 107 60.8997494 4 + 17 7.0590568 1 108 181.0546936 4 + 18 7.0703571 1 109 245.6437093 4 + 19 8.2670633 1 110 245.6598907 4 + 20 8.2736905 1 111 556.3837114 4 + 21 9.2138423 1 112 0.0567121 5 + 22 19.0120298 1 113 0.1564602 5 + 23 19.0573939 1 114 0.5619329 5 + 24 19.0727795 1 115 0.9664798 5 + 25 21.5357436 1 116 0.9774953 5 + 26 21.5666106 1 117 1.7136175 5 + 27 28.1011624 1 118 2.8661756 5 + 28 60.8729344 1 119 2.8850760 5 + 29 60.9087886 1 120 4.8038179 5 + 30 80.8143908 1 121 6.1409731 5 + 31 181.0354721 1 122 6.1684073 5 + 32 181.0611234 1 123 6.1823499 5 + 33 218.5867532 1 124 7.3650423 5 + 34 245.6295704 1 125 7.3939157 5 + 35 245.6538199 1 126 13.2976901 5 + 36 245.6619151 1 127 16.1535351 5 + 37 556.3741323 1 128 16.1958607 5 + 38 556.3869081 1 129 16.2173436 5 + 39 582.1363038 1 130 19.0526244 5 + 40 2067.6322388 1 131 19.0929821 5 + 41 0.1111535 2 132 37.8257684 5 + 42 0.5029817 2 133 71.6891527 5 + 43 0.9732746 2 134 71.7259828 5 + 44 0.9789043 2 135 107.0895431 5 + 45 1.6611794 2 136 291.3575775 5 + 46 2.8777210 2 137 291.3778824 5 + 47 2.8875274 2 138 298.2845613 5 + 48 4.7851112 2 139 837.0089222 5 + 49 6.1563296 2 140 0.4061888 6 + 50 6.1771043 2 141 1.2813613 6 + 51 6.1841030 2 142 2.5997327 6 + 52 7.3827447 2 143 2.6124841 6 + 53 7.3976672 2 144 3.2844609 6 + 54 13.3139426 2 145 7.0451072 6 + 55 16.1772364 2 146 7.0675205 6 + 56 16.2092631 2 147 8.2714746 6 + 57 16.2200436 2 148 19.0383453 6 + 58 19.0776356 2 149 19.0689210 6 + 59 19.0981413 2 150 21.5586388 6 + 60 37.8582883 2 151 60.8997494 6 + 61 71.7121245 2 152 181.0546936 6 + 62 71.7306143 2 153 245.6437093 6 + 63 107.1194045 2 154 245.6598907 6 + 64 291.3702643 2 155 556.3837114 6 + 65 291.3804227 2 156 0.4031732 7 + 66 298.3038282 2 157 1.2890747 7 + 67 837.0182636 2 158 2.5887909 7 + 68 0.0567121 3 159 2.6076721 7 + 69 0.1564602 3 160 3.2973671 7 + 70 0.5619329 3 161 7.0259197 7 + 71 0.9664798 3 162 7.0590568 7 + 72 0.9774953 3 163 8.2670633 7 + 73 1.7136175 3 164 19.0120298 7 + 74 2.8661756 3 165 19.0573939 7 + 75 2.8850760 3 166 21.5357436 7 + 76 4.8038179 3 167 60.8729344 7 + 77 6.1409731 3 168 181.0354721 7 + 78 6.1684073 3 169 245.6295704 7 + 79 6.1823499 3 170 245.6538199 7 + 80 7.3650423 3 171 556.3741323 7 + 81 7.3939157 3 172 0.9732746 8 + 82 13.2976901 3 173 2.8777210 8 + 83 16.1535351 3 174 6.1563296 8 + 84 16.1958607 3 175 6.1771043 8 + 85 16.2173436 3 176 7.3827447 8 + 86 19.0526244 3 177 16.1772364 8 + 87 19.0929821 3 178 16.2092631 8 + 88 37.8257684 3 179 19.0776356 8 + 89 71.6891527 3 180 71.7121245 8 + 90 71.7259828 3 181 291.3702643 8 + 91 107.0895431 3 +------------------------------------------------------------------------ + -20.7059859311991 -1.40437798789361 -0.606541311301019 + -0.702705835383763 -0.702705835386349 0.120782724772145 + 0.391491676244636 0.402287465558651 0.718093905723425 + 1.20845750592993 1.24425632034024 2.57333403672771 + 2.59832556337149 2.60668946980857 2.76836419177741 + 3.15058195242246 3.21683670796144 6.97720495695389 + 7.02922172135190 7.04650947423399 8.12819175250391 + 8.21127636475902 9.14528973182876 18.9395030979729 + 19.0124859821462 19.0367414749085 21.4437503144842 + 21.5239077507671 28.0576635099258 60.8287032667202 + 60.8876221931470 80.7940967388097 181.020152564816 + 181.053595167235 218.578853429839 245.613951440295 + 245.644054796876 245.654087394171 556.370118130889 + 556.384897761410 582.133679030053 2067.63135664145 + 0.109744087896638 0.492953185100709 0.967271267952135 + 0.974845497469382 1.63675554360529 2.84384645631531 + 2.86441649588032 4.75299881572708 6.13741069192944 + 6.16376363224979 6.17254054830935 7.31759464669231 + 7.35306432508535 13.2855966856646 16.1382998073181 + 16.1816812767297 16.1961266805558 19.0121260781795 + 19.0531806657188 37.8405898222131 71.6789226946946 + 71.7077653295221 107.111228828659 291.362512755495 + 291.375048721589 298.300826949875 837.017366362358 + 0.104362446379679 0.470432830045235 0.957820993383655 + 0.972955440554887 1.58677022219293 2.81776517736715 + 2.85933040713539 4.68139307907922 6.11761585540414 + 6.15278780906417 6.17034659742435 7.27275140860973 + 7.34426230574977 13.2083906872762 16.1057121574896 + 16.1636143709772 16.1925159743290 18.9605584510346 + 19.0429393656079 37.7765407001654 71.6428031859824 + 71.7005590412001 107.068732057281 291.346826880895 + 291.371915764378 298.277353809038 837.006846649696 + 0.399713665517791 1.23619544467362 2.58789606864114 + 2.60459670341484 3.20121102775282 7.00758126732469 + 7.04218921281637 8.19084303597005 18.9821180190463 + 19.0306806805273 21.5039505666698 60.8729304973479 + 181.045244524782 245.631512751314 245.651579331051 + 556.381205554908 0.104362446379547 0.470432830044977 + 0.957820993383672 0.972955440554969 1.58677022219271 + 2.81776517736716 2.85933040713541 4.68139307907939 + 6.11761585540414 6.15278780906414 6.17034659742444 + 7.27275140860969 7.34426230574985 13.2083906872685 + 16.1057121574895 16.1636143709772 16.1925159743291 + 18.9605584510346 19.0429393656080 37.7765407001518 + 71.6428031859819 71.7005590412002 107.068732057273 + 291.346826880896 291.371915764377 298.277353809033 + 837.006846649695 0.399713665518167 1.23619544467327 + 2.58789606864115 2.60459670341495 3.20121102775274 + 7.00758126732473 7.04218921281656 8.19084303596989 + 18.9821180190462 19.0306806805276 21.5039505666698 + 60.8729304973480 181.045244524782 245.631512751314 + 245.651579331050 556.381205554908 0.391491676244677 + 1.20845750592993 2.57333403672774 2.59832556337148 + 3.15058195242259 6.97720495695391 7.02922172135188 + 8.12819175250390 18.9395030979728 19.0124859821462 + 21.4437503144843 60.8287032667203 181.020152564815 + 245.613951440296 245.644054796874 556.370118130887 + 0.967271267952140 2.84384645631530 6.13741069192944 + 6.16376363224978 7.31759464669225 16.1382998073180 + 16.1816812767297 19.0121260781795 71.6789226946943 + 291.362512755494 + -20.6329914138839 -1.08551932300352 -0.526954470580727 + 0.129626496129697 0.403173159577384 0.407479377965642 + 0.756487716940401 1.28002305700432 1.28907467341562 + 2.58879094720782 2.60767209424536 2.61409587887941 + 2.83742348633600 3.28186354888853 3.29736711823870 + 7.02591971794513 7.05905683436904 7.07035710324384 + 8.26706330663591 8.27369045204436 9.21384227339301 + 19.0120297804111 19.0573938696442 19.0727795183320 + 21.5357435698545 21.5666106216188 28.1011624465797 + 60.8729344190323 60.9087885555600 80.8143907719115 + 181.035472105306 181.061123355887 218.586753210910 + 245.629570399641 245.653819875382 245.661915094677 + 556.374132286707 556.386908137538 582.136303796160 + 2067.63223876908 0.111153509288232 0.502981737582442 + 0.973274612598560 0.978904269128711 1.66117940969875 + 2.87772098449964 2.88752743187592 4.78511122282067 + 6.15632957469209 6.17710427641557 6.18410302981686 + 7.38274472019772 7.39766715864708 13.3139426022814 + 16.1772364259830 16.2092631355286 16.2200435750434 + 19.0776356404261 19.0981413197318 37.8582883104370 + 71.7121244593663 71.7306142738188 107.119404496282 + 291.370264337948 291.380422745835 298.303828168929 + 837.018263644504 5.671207534253194E-002 0.156460189916169 + 0.561932853586485 0.966479769323584 0.977495311085658 + 1.71361748309892 2.86617557944616 2.88507597248460 + 4.80381786753357 6.14097309396196 6.16840733754399 + 6.18234994271417 7.36504234293339 7.39391571199231 + 13.2976900511722 16.1535351241630 16.1958607277164 + 16.2173436360780 19.0526243574489 19.0929821004340 + 37.8257684118315 71.6891526709641 71.7259828423946 + 107.089543133254 291.357577515676 291.377882430998 + 298.284561347645 837.008922200412 0.406188827850470 + 1.28136125823462 2.59973268542120 2.61248406695380 + 3.28446093999240 7.04510722818041 7.06752052605760 + 8.27147455295170 19.0383452603180 19.0689210428463 + 21.5586388476160 60.8997493972229 181.054693562630 + 245.643709307460 245.659890727920 556.383711449346 + 5.671207534261467E-002 0.156460189916336 0.561932853586533 + 0.966479769323586 0.977495311085611 1.71361748309950 + 2.86617557944615 2.88507597248472 4.80381786753432 + 6.14097309396195 6.16840733754397 6.18234994271427 + 7.36504234293339 7.39391571199260 13.2976900511754 + 16.1535351241629 16.1958607277163 16.2173436360783 + 19.0526243574489 19.0929821004342 37.8257684118363 + 71.6891526709637 71.7259828423946 107.089543133254 + 291.357577515677 291.377882430997 298.284561347643 + 837.008922200412 0.406188827850373 1.28136125823473 + 2.59973268542121 2.61248406695383 3.28446093999266 + 7.04510722818047 7.06752052605790 8.27147455295189 + 19.0383452603179 19.0689210428466 21.5586388476162 + 60.8997493972228 181.054693562631 245.643709307460 + 245.659890727920 556.383711449346 0.403173159577392 + 1.28907467341563 2.58879094720783 2.60767209424540 + 3.29736711823874 7.02591971794513 7.05905683436901 + 8.26706330663577 19.0120297804110 19.0573938696441 + 21.5357435698545 60.8729344190321 181.035472105306 + 245.629570399642 245.653819875381 556.374132286706 + 0.973274612598572 2.87772098449963 6.15632957469211 + 6.17710427641557 7.38274472019769 16.1772364259829 + 16.2092631355286 19.0776356404262 71.7121244593662 + 291.370264337946 + @CHECKOUT-I, Total execution time (CPU/WALL): 9.54/ 322.70 seconds. +--executable xvtran finished with status 0 in 322.79 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 15296473 + PPPH 1748211 + PPHH 51282 + PHPH 31479 + PHHH 1956 + HHHH 33 + + TOTAL 17129434 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 16004482 + PPPH 1090997 + PPHH 19822 + PHPH 13534 + PHHH 586 + HHHH 13 + + TOTAL 17129434 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 31276919 + PPPH1H 1788425 + PPPH2H 1066895 + PPHH 62560 + PHPH1P 13246 + PHPH2P 32220 + PHHH1P 866 + PHHH2P 1238 + HHHH 28 + + TOTAL 34242397 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812261051027 a.u. + E2(AA) = -0.039052684736 a.u. + E2(BB) = -0.007113199743 a.u. + E2(AB) = -0.181031721768 a.u. + E2(SINGLE) = -0.004540922449 a.u. + E2(TOT) = -0.227197606247 a.u. + Total MP2 energy = -75.043999579723 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 114 44]-0.01425 [ 4 3 71 44]-0.01425 [ 5 3 117 47]-0.01310 +[ 4 3 74 47]-0.01310 [ 5 4 117 74]-0.01296 [ 5 4 114 71]-0.01275 +[ 5 3 117 44]-0.01264 [ 4 3 74 44]-0.01264 [ 5 4 157 10] 0.01248 +[ 5 3 114 47]-0.01161 [ 4 3 71 47]-0.01161 [ 5 4 114 74]-0.01151 +[ 5 4 117 71]-0.01151 [ 5 3 141 11]-0.01082 [ 4 3 98 11]-0.01082 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19803 symmetry allowed elements): 0.0805664221. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 42 7] 0.00959 [ 3 2 45 7] 0.00829 [ 3 2 141 113]-0.00769 +[ 3 2 97 69]-0.00769 [ 3 2 97 68]-0.00749 [ 3 2 141 112]-0.00749 +[ 3 2 45 13]-0.00726 [ 3 2 42 13]-0.00626 [ 3 2 144 113] 0.00576 +[ 3 2 100 69] 0.00576 [ 3 2 42 4]-0.00564 [ 3 2 100 68] 0.00536 +[ 3 2 144 112] 0.00536 [ 3 2 141 114]-0.00491 [ 3 2 97 70]-0.00491 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 6288 symmetry allowed elements): 0.0327759908. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 44 42]-0.02350 [ 3 3 47 45]-0.02163 [ 3 3 44 45]-0.01883 +[ 3 3 47 42]-0.01850 [ 5 3 114 42]-0.01668 [ 4 3 71 42]-0.01668 +[ 5 3 117 45]-0.01598 [ 4 3 74 45]-0.01598 [ 5 3 117 42]-0.01451 +[ 4 3 74 42]-0.01451 [ 3 3 11 8]-0.01435 [ 3 2 44 7] 0.01425 +[ 5 3 114 45]-0.01374 [ 4 3 71 45]-0.01374 [ 3 2 47 7] 0.01364 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 62560 symmetry allowed elements): 0.1550226447. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.03/ 18.81 seconds. +--executable xintprc finished with status 0 in 19.01 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.231800890691 a.u. + The total correlation energy is -0.241795844526 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.64175833E-02. + Largest element of DIIS residual : -0.64175833E-02. + The total correlation energy is -0.244344183370 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.29480508E-02. + Largest element of DIIS residual : -0.18763834E-02. + The total correlation energy is -0.245064808800 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.13086515E-02. + Largest element of DIIS residual : -0.94675565E-03. + The total correlation energy is -0.245253194932 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.39527128E-03. + Largest element of DIIS residual : -0.25835697E-03. + The total correlation energy is -0.245272080707 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.17119543E-03. + Largest element of DIIS residual : -0.13730405E-03. + The total correlation energy is -0.245277940437 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.80748298E-04. + Largest element of DIIS residual : 0.64939046E-04. + The total correlation energy is -0.245281004710 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.28229832E-04. + Largest element of DIIS residual : -0.13986243E-04. + The total correlation energy is -0.245281861422 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.98327951E-05. + Largest element of DIIS residual : -0.73991465E-05. + The total correlation energy is -0.245282331081 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.24505139E-05. + Largest element of DIIS residual : 0.20633801E-05. + The total correlation energy is -0.245282452261 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.14128192E-05. + Largest element of DIIS residual : -0.16360774E-05. + The total correlation energy is -0.245282472500 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.50146295E-06. + Largest element of DIIS residual : -0.41957544E-06. + The total correlation energy is -0.245282477244 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.34218818E-06. + Largest element of DIIS residual : 0.19430148E-06. + The total correlation energy is -0.245282478758 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.92496913E-07. + Largest element of DIIS residual : -0.81671098E-07. + The total correlation energy is -0.245282481826 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.43643418E-07. + Largest element of DIIS residual : 0.43481553E-07. + The total correlation energy is -0.245282484813 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.25901445E-07. + Largest element of DIIS residual : -0.27503506E-07. + The total correlation energy is -0.245282486382 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13752660E-07. + Largest element of DIIS residual : 0.69053628E-08. + The total correlation energy is -0.245282486886 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.28701095E-08. + Largest element of DIIS residual : -0.21046222E-08. + The total correlation energy is -0.245282486900 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.13172696E-08. + Largest element of DIIS residual : -0.12756536E-08. + The total correlation energy is -0.245282486874 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.81349290E-09. + Largest element of DIIS residual : 0.45725698E-09. + The total correlation energy is -0.245282486854 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.20966534E-09. + Largest element of DIIS residual : -0.13558800E-09. + The total correlation energy is -0.245282486854 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.87239128E-10. + Largest element of DIIS residual : -0.72369264E-10. + Amplitude equations converged in 21iterations. + The total correlation energy is -0.245282486854 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 11 ]-0.01567 [ 2 9 ]-0.01340 [ 2 17 ] 0.01257 +[ 3 44 ] 0.01227 [ 3 47 ] 0.01066 [ 2 6 ] 0.00833 +[ 2 15 ] 0.00769 [ 2 8 ] 0.00704 [ 3 43 ] 0.00582 +[ 3 49 ] 0.00510 [ 5 113 ]-0.00419 [ 4 70 ]-0.00419 +[ 2 22 ]-0.00398 [ 3 50 ]-0.00397 [ 5 117 ] 0.00340 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 155 symmetry allowed elements): 0.0352313154. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 71 44]-0.01383 [ 5 3 114 44]-0.01383 [ 5 4 117 74]-0.01344 +[ 4 3 74 47]-0.01321 [ 5 3 117 47]-0.01321 [ 5 4 114 71]-0.01307 +[ 4 3 74 44]-0.01246 [ 5 3 117 44]-0.01246 [ 5 4 114 74]-0.01205 +[ 5 4 117 71]-0.01205 [ 5 4 157 10] 0.01201 [ 4 3 71 47]-0.01190 +[ 5 3 114 47]-0.01190 [ 4 3 98 11]-0.01122 [ 5 3 141 11]-0.01122 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 19803 symmetry allowed elements): 0.0810515311. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 3 42 ]-0.02169 [ 3 41 ]-0.01855 [ 2 7 ] 0.01646 +[ 2 4 ]-0.01548 [ 2 8 ] 0.01394 [ 2 14 ]-0.01037 +[ 2 6 ]-0.00738 [ 3 47 ]-0.00427 [ 3 45 ]-0.00405 +[ 3 48 ]-0.00350 [ 3 44 ] 0.00336 [ 2 20 ] 0.00331 +[ 2 13 ]-0.00282 [ 3 53 ] 0.00255 [ 3 54 ] 0.00132 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 101 symmetry allowed elements): 0.0420772184. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 141 113]-0.00881 [ 3 2 97 69]-0.00881 [ 3 2 97 68]-0.00859 +[ 3 2 141 112]-0.00859 [ 3 2 42 7] 0.00831 [ 3 2 45 7] 0.00698 +[ 3 2 45 13]-0.00589 [ 3 2 144 113] 0.00579 [ 3 2 100 69] 0.00579 +[ 3 2 141 114]-0.00567 [ 3 2 97 70]-0.00567 [ 3 2 100 68] 0.00543 +[ 3 2 144 112] 0.00543 [ 3 2 96 68] 0.00522 [ 3 2 140 112] 0.00522 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 6288 symmetry allowed elements): 0.0331922445. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 44 42]-0.02594 [ 3 3 47 45]-0.02384 [ 3 3 47 42]-0.02207 +[ 3 3 44 45]-0.02114 [ 4 3 71 42]-0.01810 [ 5 3 114 42]-0.01810 +[ 4 3 74 45]-0.01681 [ 5 3 117 45]-0.01681 [ 5 2 10 113]-0.01658 +[ 4 2 157 113]-0.01658 [ 5 2 157 69]-0.01658 [ 4 2 10 69] 0.01658 +[ 5 2 10 112]-0.01626 [ 5 2 157 68]-0.01626 [ 4 2 157 112]-0.01626 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 62560 symmetry allowed elements): 0.1783159641. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.231800890691 -75.044061941718 DIIS + 1 -0.241795844526 -75.054056895554 DIIS + 2 -0.244344183370 -75.056605234397 DIIS + 3 -0.245064808800 -75.057325859827 DIIS + 4 -0.245253194932 -75.057514245959 DIIS + 5 -0.245272080707 -75.057533131735 DIIS + 6 -0.245277940437 -75.057538991464 DIIS + 7 -0.245281004710 -75.057542055738 DIIS + 8 -0.245281861422 -75.057542912449 DIIS + 9 -0.245282331081 -75.057543382109 DIIS + 10 -0.245282452261 -75.057543503289 DIIS + 11 -0.245282472500 -75.057543523527 DIIS + 12 -0.245282477244 -75.057543528271 DIIS + 13 -0.245282478758 -75.057543529785 DIIS + 14 -0.245282481826 -75.057543532854 DIIS + 15 -0.245282484813 -75.057543535841 DIIS + 16 -0.245282486382 -75.057543537409 DIIS + 17 -0.245282486886 -75.057543537913 DIIS + 18 -0.245282486900 -75.057543537928 DIIS + 19 -0.245282486874 -75.057543537901 DIIS + 20 -0.245282486854 -75.057543537882 DIIS + 21 -0.245282486854 -75.057543537881 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028834932482 + @TRPS2-I, E4ST B 0.000008507473849 + E(CCSD) = -75.057543537881 + E(CCSD(T)) = -75.062045638732 + @CHECKOUT-I, Total execution time (CPU/WALL): 23.63/ 24.05 seconds. +--executable xvcc finished with status 0 in 24.16 seconds (walltime). + The final electronic energy is -75.062045638731860 a.u. + This computation required 407.93 seconds (walltime). +Program finished with exit code 0 at: Sat Mar 16 08:26:33 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/AE/aCV6Z-MOLP_CCSDT.txt b/O/NR/CFOUR-CFOUR/AE/aCV6Z-MOLP_CCSDT.txt new file mode 100644 index 0000000..e312670 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/AE/aCV6Z-MOLP_CCSDT.txt @@ -0,0 +1,2276 @@ +Starting run at: Mon Mar 25 12:28:21 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1243 + Mon Mar 25 12:28:22 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV6Z-MOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 231 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.21/ 1.49 seconds. +--executable xjoda finished with status 0 in 1.59 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 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0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 81.6280000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 24.0650000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 62.8500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 1 1 + 2.77300000000000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.10/ 0.10 SECONDS. + @TWOEL-I, 931620 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 8207109 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 4694180 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 19773590 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33606499. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 86.43/ 86.82 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 86.56/ 87.35 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 87.41 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 231 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 50 + 2 34 + 3 34 + 4 22 + 5 34 + 6 22 + 7 22 + 8 13 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 3566671 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 27 MB of main memory. + Initialization and symmetry analysis required 0.002 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + 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0.2856468950D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 83 -74.812372743607611 0.6310814316D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 84 -74.812372743607781 0.4619795324D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 85 -74.812372743607312 0.3515061686D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 86 -74.812372743607767 0.1302671512D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 87 -74.812372743607966 0.7021488606D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 88 -74.812372743608151 0.3782382185D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 89 -74.812372743607952 0.1332402522D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 90 -74.812372743607668 0.1905946512D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 91 -74.812372743607654 0.1849658204D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.812372743607753 0.4160916056D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7058925597 -563.4359810825 Ag Ag (1) + 2 2 -1.4043241368 -38.2136025054 Ag Ag (1) + 3 85 -0.7026695331 -19.1206100693 u B3u (3) + 4 141 -0.7026695331 -19.1206100692 u B1u (5) + 5 51 -0.6065151241 -16.5041155802 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 0.1028737716 2.7993376409 Ag Ag (1) + 7 86 0.2436462985 6.6299528416 u B3u (3) + 8 142 0.2436462985 6.6299528416 u B1u (5) + 9 52 0.2583683241 7.0305595242 Au B2u (2) + 10 4 0.5729849025 15.5917118640 Ag Ag (1) + 11 5 0.7824578005 21.2917592043 g Ag (1) + 12 197 0.7824578005 21.2917592043 g B2g (7) + 13 175 0.8027313237 21.8434298172 g B3g (6) + 14 119 0.8027313237 21.8434298172 g B1g (4) + 15 6 0.8090010093 22.0140366344 Ag Ag (1) + 16 87 0.9907706408 26.9602397679 u B3u (3) + 17 143 0.9907706408 26.9602397679 u B1u (5) + 18 53 1.0286861302 27.9919726860 Au B2u (2) + 19 144 1.8109058198 49.2772525635 u B1u (5) + 20 88 1.8109058198 49.2772525635 u B3u (3) + 21 54 1.8301726911 49.8015307861 u B2u (2) + 22 219 1.8301726911 49.8015307861 u Au (8) + 23 145 1.8416480545 50.1137912995 u B1u (5) + 24 89 1.8416480545 50.1137912995 u B3u (3) + 25 55 1.8454265470 50.2166093069 Au B2u (2) + 26 7 2.0283115338 55.1931628014 Ag Ag (1) + 27 198 2.2851955483 62.1833322100 g B2g (7) + 28 8 2.2851955483 62.1833322100 g Ag (1) + 29 120 2.3295437001 63.3901067701 g B1g (4) + 30 176 2.3295437001 63.3901067702 g B3g (6) + 31 9 2.3430329222 63.7571671655 Ag Ag (1) + 32 90 2.8484775913 77.5110158431 u B3u (3) + 33 146 2.8484775913 77.5110158432 u B1u (5) + 34 56 2.9079603583 79.1296242211 Au B2u (2) + 35 199 4.4852714066 122.0504398972 g B2g (7) + 36 10 4.4852714066 122.0504398972 g Ag (1) + 37 177 4.5095529426 122.7111740840 g B3g (6) + 38 121 4.5095529426 122.7111740840 g B1g (4) + 39 200 4.5268773660 123.1825956104 g B2g (7) + 40 11 4.5268773660 123.1825956104 g Ag (1) + 41 178 4.5372689485 123.4653649464 g B3g (6) + 42 122 4.5372689485 123.4653649464 g B1g (4) + 43 12 4.5407327254 123.5596191077 Ag Ag (1) + 44 147 4.9656024405 135.1209118193 u B1u (5) + 45 91 4.9656024405 135.1209118193 u B3u (3) + 46 57 5.0030585041 136.1401431289 u B2u (2) + 47 220 5.0030585041 136.1401431289 u Au (8) + 48 148 5.0251917274 136.7424187539 u B1u (5) + 49 92 5.0251917274 136.7424187539 u B3u (3) + 50 58 5.0324597964 136.9401929642 Au B2u (2) + 51 13 5.7132146464 155.4644741902 g Ag (1) + 52 201 5.7132146464 155.4644741902 g B2g (7) + 53 123 5.7713924309 157.0475721897 g B1g (4) + 54 179 5.7713924309 157.0475721897 g B3g (6) + 55 14 5.7902338826 157.5602741542 Ag Ag (1) + 56 15 6.0737100233 165.2740521048 Ag Ag (1) + 57 93 7.2737827789 197.9296919646 u B3u (3) + 58 149 7.2737827789 197.9296919647 u B1u (5) + 59 59 7.3476405876 199.9394651138 Au B2u (2) + 60 94 9.0215168569 245.4879540437 u B3u (3) + 61 150 9.0215168569 245.4879540437 u B1u (5) + 62 221 9.0476697885 246.1996114909 Au (8) + 63 60 9.0476697885 246.1996114909 B2u (2) + 64 95 9.0680071175 246.7530183479 u B3u (3) + 65 151 9.0680071175 246.7530183479 u B1u (5) + 66 61 9.0825338801 247.1483116538 u B2u (2) + 67 222 9.0825338801 247.1483116538 u Au (8) + 68 152 9.0912506016 247.3855057053 u B1u (5) + 69 96 9.0912506016 247.3855057053 u B3u (3) + 70 62 9.0941563470 247.4645750584 Au B2u (2) + 71 153 11.7934016184 320.9147730293 u B1u (5) + 72 97 11.7934016184 320.9147730293 u B3u (3) + 73 63 11.8426147175 322.2539295366 u B2u (2) + 74 223 11.8426147175 322.2539295366 u Au (8) + 75 154 11.8718757861 323.0501636918 u B1u (5) + 76 98 11.8718757861 323.0501636918 u B3u (3) + 77 64 11.8815649106 323.3138181741 Au B2u (2) + 78 202 12.2593286156 333.5932911847 g B2g (7) + 79 16 12.2593286156 333.5932911847 g Ag (1) + 80 124 12.2981086764 334.6485502883 g B1g (4) + 81 180 12.2981086764 334.6485502883 g B3g (6) + 82 203 12.3256731865 335.3986187398 g B2g (7) + 83 17 12.3256731865 335.3986187398 g Ag (1) + 84 181 12.3421649370 335.8473820865 g B3g (6) + 85 125 12.3421649370 335.8473820865 g B1g (4) + 86 18 12.3476550246 335.9967749648 Ag Ag (1) + 87 19 13.6909630593 372.5500449230 g Ag (1) + 88 204 13.6909630593 372.5500449230 g B2g (7) + 89 126 13.7534073149 374.2492395022 g B1g (4) + 90 182 13.7534073149 374.2492395022 g B3g (6) + 91 20 13.7741441475 374.8135174042 Ag Ag (1) + 92 21 17.1798532052 467.4875723216 Ag Ag (1) + 93 155 18.0062952338 489.9762032193 u B1u (5) + 94 99 18.0062952338 489.9762032194 u B3u (3) + 95 65 18.0825790942 492.0519925933 Au B2u (2) + 96 205 19.8371608780 539.7965902176 XXXX XXXX (7) + 97 22 19.8371608780 539.7965902176 XXXX XXXX (1) + 98 183 19.8657502206 540.5745457817 XXXX XXXX (6) + 99 127 19.8657502206 540.5745457817 XXXX XXXX (4) + 100 206 19.8891455491 541.2111650342 g B2g (7) + 101 23 19.8891455491 541.2111650342 g Ag (1) + 102 184 19.9073453583 541.7064070209 g B3g (6) + 103 128 19.9073453583 541.7064070209 g B1g (4) + 104 207 19.9203474384 542.0602116073 g B2g (7) + 105 24 19.9203474384 542.0602116073 g Ag (1) + 106 185 19.9281496765 542.2725212995 g B3g (6) + 107 129 19.9281496765 542.2725212995 g B1g (4) + 108 25 19.9307505977 542.3432959635 Ag Ag (1) + 109 156 25.7396105180 700.4104103711 u B1u (5) + 110 100 25.7396105180 700.4104103711 u B3u (3) + 111 224 25.7759668622 701.3997167918 Au (8) + 112 66 25.7759668622 701.3997167918 B2u (2) + 113 157 25.8042094031 702.1682354006 u B1u (5) + 114 101 25.8042094031 702.1682354006 u B3u (3) + 115 67 25.8243656601 702.7167150387 u B2u (2) + 116 225 25.8243656601 702.7167150387 u Au (8) + 117 158 25.8364530427 703.0456294408 u B1u (5) + 118 102 25.8364530427 703.0456294408 u B3u (3) + 119 68 25.8404811476 703.1552397485 Au B2u (2) + 120 159 27.6998517276 753.7512854817 u B1u (5) + 121 103 27.6998517276 753.7512854817 u B3u (3) + 122 69 27.7496803599 755.1071915001 u B2u (2) + 123 226 27.7496803599 755.1071915001 u Au (8) + 124 160 27.7794709429 755.9178344757 u B1u (5) + 125 104 27.7794709429 755.9178344757 u B3u (3) + 126 70 27.7893817902 756.1875223435 Au B2u (2) + 127 208 30.8600570188 839.7448432849 g B2g (7) + 128 26 30.8600570188 839.7448432849 g Ag (1) + 129 130 30.9026790342 840.9046472862 g B1g (4) + 130 186 30.9026790342 840.9046472862 g B3g (6) + 131 209 30.9330600794 841.7313575550 g B2g (7) + 132 27 30.9330600794 841.7313575550 g Ag (1) + 133 187 30.9512655638 842.2267539721 g B3g (6) + 134 131 30.9512655638 842.2267539721 g B1g (4) + 135 28 30.9573303973 842.3917864809 Ag Ag (1) + 136 29 32.7775371435 891.9221301182 g Ag (1) + 137 210 32.7775371435 891.9221301182 g B2g (7) + 138 132 32.8340886175 893.4609739604 g B1g (4) + 139 188 32.8340886175 893.4609739604 g B3g (6) + 140 30 32.8529332916 893.9737636119 Ag Ag (1) + 141 161 44.8010455825 1219.0984280670 u B1u (5) + 142 105 44.8010455825 1219.0984280674 u B3u (3) + 143 71 44.8659335152 1220.8641184799 Au B2u (2) + 144 31 45.6667110477 1242.6543829361 Ag Ag (1) + 145 162 78.3139732840 2131.0315526074 u B1u (5) + 146 106 78.3139732840 2131.0315526074 u B3u (3) + 147 227 78.3508003658 2132.0336684507 u Au (8) + 148 72 78.3508003658 2132.0336684508 u B2u (2) + 149 163 78.3728662463 2132.6341115860 u B1u (5) + 150 107 78.3728662463 2132.6341115860 u B3u (3) + 151 73 78.3802165520 2132.8341235705 Au B2u (2) + 152 32 80.3444051227 2186.2824118383 g Ag (1) + 153 211 80.3444051227 2186.2824118384 g B2g (7) + 154 189 80.3869872336 2187.4411299848 g B3g (6) + 155 133 80.3869872336 2187.4411299848 g B1g (4) + 156 33 80.4011715187 2187.8271040055 Ag Ag (1) + 157 164 110.1880302299 2998.3687366753 u B1u (5) + 158 108 110.1880302299 2998.3687366757 u B3u (3) + 159 74 110.2347796009 2999.6408517347 Au B2u (2) + 160 34 111.9218341590 3045.5479401309 Ag Ag (1) + 161 212 122.9047608268 3344.4085685439 g B2g (7) + 162 35 122.9047608268 3344.4085685439 g Ag (1) + 163 134 122.9325364747 3345.1643823479 g B1g (4) + 164 190 122.9325364747 3345.1643823479 g B3g (6) + 165 213 122.9523694977 3345.7040663391 g B2g (7) + 166 36 122.9523694977 3345.7040663391 g Ag (1) + 167 191 122.9642666505 3346.0278043260 g B3g (6) + 168 135 122.9642666505 3346.0278043260 g B1g (4) + 169 37 122.9682319270 3346.1357049848 Ag Ag (1) + 170 214 197.4032837666 5371.6164389929 g B2g (7) + 171 38 197.4032837666 5371.6164389929 g Ag (1) + 172 192 197.4306862934 5372.3620996558 g B3g (6) + 173 136 197.4306862934 5372.3620996558 g B1g (4) + 174 39 197.4398160942 5372.6105341636 Ag Ag (1) + 175 165 230.6362853520 6275.9323866661 u B1u (5) + 176 109 230.6362853520 6275.9323866661 u B3u (3) + 177 228 230.6570782008 6276.4981888447 u Au (8) + 178 75 230.6570782008 6276.4981888447 u B2u (2) + 179 166 230.6695486014 6276.8375256988 u B1u (5) + 180 110 230.6695486014 6276.8375256988 u B3u (3) + 181 76 230.6737045158 6276.9506138769 Au B2u (2) + 182 40 256.1239936797 6969.4881899569 Ag Ag (1) + 183 111 264.5209683069 7197.9814859396 u B3u (3) + 184 167 264.5209683070 7197.9814859398 u B1u (5) + 185 77 264.5504904313 7198.7848237849 Au B2u (2) + 186 112 385.9029746489 10500.9537983706 u B3u (3) + 187 168 385.9029746489 10500.9537983706 u B1u (5) + 188 229 385.9169038066 10501.3328300218 Au (8) + 189 78 385.9169038066 10501.3328300218 B2u (2) + 190 169 385.9277383152 10501.6276519891 u B1u (5) + 191 113 385.9277383152 10501.6276519891 u B3u (3) + 192 230 385.9354776302 10501.8382494580 u Au (8) + 193 79 385.9354776302 10501.8382494581 u B2u (2) + 194 170 385.9401213699 10501.9646120402 u B1u (5) + 195 114 385.9401213700 10501.9646120403 u B3u (3) + 196 80 385.9416693082 10502.0067335807 Au B2u (2) + 197 215 451.5307171894 12286.7754623169 g B2g (7) + 198 41 451.5307171894 12286.7754623171 g Ag (1) + 199 193 451.5430804482 12287.1118836924 g B3g (6) + 200 137 451.5430804482 12287.1118836924 g B1g (4) + 201 216 451.5519114810 12287.3521883128 g B2g (7) + 202 42 451.5519114810 12287.3521883130 g Ag (1) + 203 194 451.5572101512 12287.4963724585 g B3g (6) + 204 138 451.5572101512 12287.4963724585 g B1g (4) + 205 43 451.5589763826 12287.5444340598 Ag Ag (1) + 206 44 484.3313445856 13179.3259101553 g Ag (1) + 207 217 484.3313445856 13179.3259101553 g B2g (7) + 208 195 484.3466628703 13179.7427418735 g B3g (6) + 209 139 484.3466628703 13179.7427418735 g B1g (4) + 210 45 484.3517679942 13179.8816593568 Ag Ag (1) + 211 46 567.6301634068 15446.0020058661 Ag Ag (1) + 212 171 632.0533026378 17199.0447473147 u B1u (5) + 213 115 632.0533026378 17199.0447473147 u B3u (3) + 214 81 632.0696495833 17199.4895703152 Au B2u (2) + 215 172 688.5516085271 18736.4418103179 u B1u (5) + 216 116 688.5516085271 18736.4418103181 u B3u (3) + 217 82 688.5609057120 18736.6947995809 u B2u (2) + 218 231 688.5609057120 18736.6947995809 u Au (8) + 219 117 688.5664846578 18736.8466104131 u B3u (3) + 220 173 688.5664846578 18736.8466104131 u B1u (5) + 221 83 688.5683444096 18736.8972168325 Au B2u (2) + 222 47 1222.2705017212 33259.6712408455 g Ag (1) + 223 218 1222.2705017212 33259.6712408458 g B2g (7) + 224 196 1222.2775748786 33259.8637112444 g B3g (6) + 225 140 1222.2775748786 33259.8637112444 g B1g (4) + 226 48 1222.2799321647 33259.9278562597 Ag Ag (1) + 227 49 1269.3298829063 34540.2221048403 Ag Ag (1) + 228 118 1546.4367761305 42080.6840191474 u B3u (3) + 229 174 1546.4367761305 42080.6840191475 u B1u (5) + 230 84 1546.4443163338 42080.8891985102 Au B2u (2) + 231 50 4066.6230933365 110658.4401360744 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6328948245 -561.4496117217 Ag Ag (1) + 2 2 -1.0854617637 -29.5369162193 Ag Ag (1) + 3 51 -0.5269225661 -14.3382919677 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 141 0.0760625589 2.0697674535 u B1u (5) + 5 85 0.0760625589 2.0697674535 u B3u (3) + 6 3 0.1098563909 2.9893443711 Ag Ag (1) + 7 52 0.2640562297 7.1853353043 Au B2u (2) + 8 142 0.3252404900 8.8502436717 u B1u (5) + 9 86 0.3252404900 8.8502436717 u B3u (3) + 10 4 0.6030724088 16.4104345339 Ag Ag (1) + 11 119 0.8320034691 22.6399653890 g B1g (4) + 12 175 0.8320034691 22.6399653890 g B3g (6) + 13 5 0.8320744522 22.6418969367 Ag Ag (1) + 14 197 0.8349110510 22.7190847123 g B2g (7) + 15 6 0.8349110510 22.7190847123 g Ag (1) + 16 53 1.0468492136 28.4862153129 Au B2u (2) + 17 87 1.1039852251 30.0409652283 u B3u (3) + 18 143 1.1039852251 30.0409652283 u B1u (5) + 19 144 1.8415360719 50.1107440986 u B1u (5) + 20 88 1.8415360719 50.1107440986 u B3u (3) + 21 219 1.8514953754 50.3817505220 u Au (8) + 22 54 1.8514953754 50.3817505220 u B2u (2) + 23 145 1.8577950966 50.5531746519 u B1u (5) + 24 89 1.8577950966 50.5531746519 u B3u (3) + 25 55 1.8598952863 50.6103237199 Au B2u (2) + 26 7 2.0857203486 56.7553360721 Ag Ag (1) + 27 8 2.4021096420 65.3647264365 Ag Ag (1) + 28 176 2.4047733036 65.4372083556 g B3g (6) + 29 120 2.4047733036 65.4372083556 g B1g (4) + 30 198 2.4186225024 65.8140642132 g B2g (7) + 31 9 2.4186225024 65.8140642132 g Ag (1) + 32 56 2.9352549404 79.8723475592 Au B2u (2) + 33 90 2.9664992457 80.7225483312 u B3u (3) + 34 146 2.9664992457 80.7225483312 u B1u (5) + 35 199 4.5217720417 123.0436726750 g B2g (7) + 36 10 4.5217720417 123.0436726750 g Ag (1) + 37 177 4.5375724494 123.4736236250 g B3g (6) + 38 121 4.5375724494 123.4736236250 g B1g (4) + 39 11 4.5490785987 123.7867218661 g Ag (1) + 40 200 4.5490785987 123.7867218661 g B2g (7) + 41 178 4.5560681566 123.9769174066 g B3g (6) + 42 122 4.5560681566 123.9769174066 g B1g (4) + 43 12 4.5584121702 124.0407012581 Ag Ag (1) + 44 147 5.0410635445 137.1743128529 u B1u (5) + 45 91 5.0410635445 137.1743128529 u B3u (3) + 46 57 5.0561525009 137.5849042299 u B2u (2) + 47 220 5.0561525009 137.5849042299 u Au (8) + 48 148 5.0657082510 137.8449294095 u B1u (5) + 49 92 5.0657082510 137.8449294095 u B3u (3) + 50 58 5.0689006829 137.9317999001 Au B2u (2) + 51 13 5.8522727228 159.2484368227 Ag Ag (1) + 52 179 5.8523164836 159.2496276131 g B3g (6) + 53 123 5.8523164836 159.2496276131 g B1g (4) + 54 201 5.8538064386 159.2901713507 g B2g (7) + 55 14 5.8538064386 159.2901713507 g Ag (1) + 56 15 6.1413052702 167.1134122836 Ag Ag (1) + 57 93 7.3738441910 200.6525014124 u B3u (3) + 58 149 7.3738441910 200.6525014125 u B1u (5) + 59 59 7.3767368068 200.7312134909 Au B2u (2) + 60 94 9.0581465291 246.4846980968 u B3u (3) + 61 150 9.0581465291 246.4846980968 u B1u (5) + 62 221 9.0773853582 247.0082132509 Au (8) + 63 60 9.0773853582 247.0082132509 B2u (2) + 64 151 9.0925393835 247.4205752434 u B1u (5) + 65 95 9.0925393835 247.4205752434 u B3u (3) + 66 61 9.1034640645 247.7178509278 u B2u (2) + 67 222 9.1034640645 247.7178509278 u Au (8) + 68 152 9.1100585670 247.8972964629 u B1u (5) + 69 96 9.1100585670 247.8972964629 u B3u (3) + 70 62 9.1122633023 247.9572903619 Au B2u (2) + 71 153 11.8835921924 323.3689833163 u B1u (5) + 72 97 11.8835921924 323.3689833163 u B3u (3) + 73 63 11.9066441508 323.9962589952 u B2u (2) + 74 223 11.9066441508 323.9962589952 u Au (8) + 75 154 11.9208884687 324.3838665917 u B1u (5) + 76 98 11.9208884687 324.3838665917 u B3u (3) + 77 64 11.9256737331 324.5140802535 Au B2u (2) + 78 16 12.3239405459 335.3514711935 g Ag (1) + 79 202 12.3239405459 335.3514711935 g B2g (7) + 80 124 12.3481177518 336.0093664120 g B1g (4) + 81 180 12.3481177518 336.0093664120 g B3g (6) + 82 203 12.3656228603 336.4857046326 g B2g (7) + 83 17 12.3656228603 336.4857046326 g Ag (1) + 84 181 12.3762160313 336.7739594688 g B3g (6) + 85 125 12.3762160313 336.7739594688 g B1g (4) + 86 18 12.3797617679 336.8704438661 Ag Ag (1) + 87 19 13.7977556601 375.4560193264 g Ag (1) + 88 204 13.7977556601 375.4560193264 g B2g (7) + 89 182 13.8164218710 375.9639527492 g B3g (6) + 90 126 13.8164218710 375.9639527492 g B1g (4) + 91 20 13.8231628822 376.1473849883 Ag Ag (1) + 92 21 17.2328992456 468.9310284650 Ag Ag (1) + 93 155 18.0777551828 491.9207272911 u B1u (5) + 94 99 18.0777551828 491.9207272916 u B3u (3) + 95 65 18.1067696745 492.7102517473 Au B2u (2) + 96 205 19.8758017912 540.8480629217 XXXX XXXX (7) + 97 22 19.8758017912 540.8480629217 XXXX XXXX (1) + 98 183 19.8982766036 541.4596336592 XXXX XXXX (6) + 99 127 19.8982766036 541.4596336592 XXXX XXXX (4) + 100 206 19.9168093196 541.9639345014 g B2g (7) + 101 23 19.9168093196 541.9639345014 g Ag (1) + 102 184 19.9313115950 542.3585614764 g B3g (6) + 103 128 19.9313115950 542.3585614764 g B1g (4) + 104 207 19.9417167316 542.6416996380 g B2g (7) + 105 24 19.9417167316 542.6416996380 g Ag (1) + 106 185 19.9479781506 542.8120815108 g B3g (6) + 107 129 19.9479781506 542.8120815108 g B1g (4) + 108 25 19.9500683255 542.8689580616 Ag Ag (1) + 109 156 25.7929669979 701.8623140021 u B1u (5) + 110 100 25.7929669979 701.8623140021 u B3u (3) + 111 224 25.8195130127 702.5846677895 Au (8) + 112 66 25.8195130127 702.5846677895 B2u (2) + 113 157 25.8403314019 703.1511649601 u B1u (5) + 114 101 25.8403314019 703.1511649601 u B3u (3) + 115 67 25.8552914706 703.5582491259 u B2u (2) + 116 225 25.8552914706 703.5582491259 u Au (8) + 117 158 25.8643028436 703.8034610509 u B1u (5) + 118 102 25.8643028436 703.8034610509 u B3u (3) + 119 68 25.8673124638 703.8853569792 Au B2u (2) + 120 159 27.7733031659 755.7500007321 u B1u (5) + 121 103 27.7733031659 755.7500007322 u B3u (3) + 122 69 27.8021958668 756.5362110936 u B2u (2) + 123 226 27.8021958668 756.5362110936 u Au (8) + 124 160 27.8197585202 757.0141151898 u B1u (5) + 125 104 27.8197585202 757.0141151899 u B3u (3) + 126 70 27.8256455512 757.1743094452 Au B2u (2) + 127 208 30.9234035994 841.4685913753 g B2g (7) + 128 26 30.9234035994 841.4685913753 g Ag (1) + 129 130 30.9519611587 842.2456820715 g B1g (4) + 130 186 30.9519611587 842.2456820715 g B3g (6) + 131 209 30.9725263130 842.8052883685 g B2g (7) + 132 27 30.9725263130 842.8052883685 g Ag (1) + 133 187 30.9849301470 843.1428138528 g B3g (6) + 134 131 30.9849301470 843.1428138528 g B1g (4) + 135 28 30.9890753725 843.2556111719 Ag Ag (1) + 136 210 32.8435774717 893.7191788095 g B2g (7) + 137 29 32.8435774717 893.7191788095 g Ag (1) + 138 132 32.8739086032 894.5445308581 g B1g (4) + 139 188 32.8739086032 894.5445308581 g B3g (6) + 140 30 32.8842639740 894.8263148225 Ag Ag (1) + 141 161 44.8427018978 1220.2319540331 u B1u (5) + 142 105 44.8427018978 1220.2319540342 u B3u (3) + 143 71 44.8815670093 1221.2895274831 Au B2u (2) + 144 31 45.6976710571 1243.4968476227 Ag Ag (1) + 145 162 78.3535468538 2132.1084041895 u B1u (5) + 146 106 78.3535468538 2132.1084041895 u B3u (3) + 147 72 78.3792705883 2132.8083825896 u B2u (2) + 148 227 78.3792705883 2132.8083825896 u Au (8) + 149 163 78.3947744572 2133.2302643107 u B1u (5) + 150 107 78.3947744572 2133.2302643107 u B3u (3) + 151 73 78.3999533484 2133.3711891063 Au B2u (2) + 152 211 80.3775612351 2187.1846355243 g B2g (7) + 153 32 80.3775612351 2187.1846355243 g Ag (1) + 154 189 80.4073487003 2187.9951936622 g B3g (6) + 155 133 80.4073487003 2187.9951936623 g B1g (4) + 156 33 80.4173682689 2188.2678399852 Ag Ag (1) + 157 164 110.2080147210 2998.9125423251 u B1u (5) + 158 108 110.2080147210 2998.9125423258 u B3u (3) + 159 74 110.2428533616 2999.8605499333 Au B2u (2) + 160 34 111.9371032927 3045.9634343843 Ag Ag (1) + 161 212 122.9344444481 3345.2163009439 g B2g (7) + 162 35 122.9344444481 3345.2163009439 g Ag (1) + 163 134 122.9557337919 3345.7956134388 g B1g (4) + 164 190 122.9557337919 3345.7956134388 g B3g (6) + 165 213 122.9709783874 3346.2104399713 g B2g (7) + 166 36 122.9709783874 3346.2104399713 g Ag (1) + 167 191 122.9801400646 3346.4597418824 g B3g (6) + 168 135 122.9801400646 3346.4597418824 g B1g (4) + 169 37 122.9831964194 3346.5429095259 Ag Ag (1) + 170 214 197.4170600487 5371.9913106864 g B2g (7) + 171 38 197.4170600487 5371.9913106865 g Ag (1) + 172 136 197.4392770549 5372.5958661590 g B1g (4) + 173 192 197.4392770549 5372.5958661590 g B3g (6) + 174 39 197.4467105100 5372.7981407576 Ag Ag (1) + 175 165 230.6499847017 6276.3051649216 u B1u (5) + 176 109 230.6499847017 6276.3051649216 u B3u (3) + 177 228 230.6669971075 6276.7680960191 u Au (8) + 178 75 230.6669971075 6276.7680960191 u B2u (2) + 179 166 230.6772199256 6277.0462730421 u B1u (5) + 180 110 230.6772199256 6277.0462730421 u B3u (3) + 181 76 230.6806299568 6277.1390647074 Au B2u (2) + 182 40 256.1308700692 6969.6753060298 Ag Ag (1) + 183 111 264.5292751997 7198.2075279842 u B3u (3) + 184 167 264.5292751997 7198.2075279842 u B1u (5) + 185 77 264.5540204862 7198.8808814610 Au B2u (2) + 186 112 385.9126085230 10501.2159494134 u B3u (3) + 187 168 385.9126085230 10501.2159494134 u B1u (5) + 188 229 385.9248247463 10501.5483697481 Au (8) + 189 78 385.9248247463 10501.5483697482 B2u (2) + 190 169 385.9343321157 10501.8070784242 u B1u (5) + 191 113 385.9343321157 10501.8070784242 u B3u (3) + 192 230 385.9411262166 10501.9919553075 u Au (8) + 193 79 385.9411262166 10501.9919553075 u B2u (2) + 194 170 385.9452039210 10502.1029152868 u B1u (5) + 195 114 385.9452039211 10502.1029152869 u B3u (3) + 196 80 385.9465633627 10502.1399075744 Au B2u (2) + 197 215 451.5377920297 12286.9679785095 g B2g (7) + 198 41 451.5377920297 12286.9679785096 g Ag (1) + 199 193 451.5486286198 12287.2628571169 g B3g (6) + 200 137 451.5486286198 12287.2628571170 g B1g (4) + 201 216 451.5563741804 12287.4736245371 g B2g (7) + 202 42 451.5563741804 12287.4736245372 g Ag (1) + 203 194 451.5610235435 12287.6001401382 g B3g (6) + 204 138 451.5610235435 12287.6001401383 g B1g (4) + 205 43 451.5625736661 12287.6423211198 Ag Ag (1) + 206 44 484.3362734820 13179.4600322456 g Ag (1) + 207 217 484.3362734820 13179.4600322456 g B2g (7) + 208 195 484.3497716604 13179.8273363539 g B3g (6) + 209 139 484.3497716604 13179.8273363539 g B1g (4) + 210 45 484.3542791956 13179.9499926231 Ag Ag (1) + 211 46 567.6330127564 15446.0795406127 Ag Ag (1) + 212 171 632.0563551125 17199.1278093733 u B1u (5) + 213 115 632.0563551125 17199.1278093733 u B3u (3) + 214 81 632.0709913105 17199.5260805686 Au B2u (2) + 215 172 688.5551853503 18736.5391406262 u B1u (5) + 216 116 688.5551853503 18736.5391406264 u B3u (3) + 217 231 688.5635059415 18736.7655554227 u Au (8) + 218 82 688.5635059415 18736.7655554228 u B2u (2) + 219 117 688.5685023063 18736.9015134210 u B3u (3) + 220 173 688.5685023063 18736.9015134210 u B1u (5) + 221 83 688.5701684053 18736.9468502779 Au B2u (2) + 222 47 1222.2719813683 33259.7115040904 g Ag (1) + 223 218 1222.2719813683 33259.7115040906 g B2g (7) + 224 140 1222.2785146675 33259.8892841999 g B1g (4) + 225 196 1222.2785146675 33259.8892841999 g B3g (6) + 226 48 1222.2806944551 33259.9485992364 Ag Ag (1) + 227 49 1269.3309342806 34540.2507141898 Ag Ag (1) + 228 118 1546.4377471133 42080.7104409321 u B3u (3) + 229 174 1546.4377471133 42080.7104409322 u B1u (5) + 230 84 1546.4447519415 42080.9010519981 Au B2u (2) + 231 50 4066.6233810703 110658.4479657069 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 32.86/ 17.15 seconds. +--executable xvscf finished with status 0 in 17.22 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 931620 AO integrals were read. + 1445959 MO integrals (Spin case AAAA) were written to HF2AA. + 1445959 MO integrals (Spin case BBBB) were written to HF2BB. + 2888008 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 4694180 AO integrals were read. + 6200046 MO integrals (Spin case AAAA) were written to HF2AA. + 6200046 MO integrals (Spin case BBBB) were written to HF2BB. + 12400092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 8207109 AO integrals were read. + 11662089 MO integrals (Spin case AAAA) were written to HF2AA. + 11662089 MO integrals (Spin case BBBB) were written to HF2BB. + 23301291 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 19773590 AO integrals were read. + 25911144 MO integrals (Spin case AAAA) were written to HF2AA. + 25911144 MO integrals (Spin case BBBB) were written to HF2BB. + 51822287 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7058926 1 117 688.5516085 3 + 2 -1.4043241 1 118 688.5664847 3 + 3 -0.6065151 2 119 1546.4367761 3 + 4 -0.7026695 3 120 0.8027313 4 + 5 -0.7026695 5 121 2.3295437 4 + 6 0.1028738 1 122 4.5095529 4 + 7 0.5729849 1 123 4.5372689 4 + 8 0.7824578 1 124 5.7713924 4 + 9 0.8090010 1 125 12.2981087 4 + 10 2.0283115 1 126 12.3421649 4 + 11 2.2851955 1 127 13.7534073 4 + 12 2.3430329 1 128 19.8657502 4 + 13 4.4852714 1 129 19.9073454 4 + 14 4.5268774 1 130 19.9281497 4 + 15 4.5407327 1 131 30.9026790 4 + 16 5.7132146 1 132 30.9512656 4 + 17 5.7902339 1 133 32.8340886 4 + 18 6.0737100 1 134 80.3869872 4 + 19 12.2593286 1 135 122.9325365 4 + 20 12.3256732 1 136 122.9642667 4 + 21 12.3476550 1 137 197.4306863 4 + 22 13.6909631 1 138 451.5430804 4 + 23 13.7741441 1 139 451.5572102 4 + 24 17.1798532 1 140 484.3466629 4 + 25 19.8371609 1 141 1222.2775749 4 + 26 19.8891455 1 142 0.2436463 5 + 27 19.9203474 1 143 0.9907706 5 + 28 19.9307506 1 144 1.8109058 5 + 29 30.8600570 1 145 1.8416481 5 + 30 30.9330601 1 146 2.8484776 5 + 31 30.9573304 1 147 4.9656024 5 + 32 32.7775371 1 148 5.0251917 5 + 33 32.8529333 1 149 7.2737828 5 + 34 45.6667110 1 150 9.0215169 5 + 35 80.3444051 1 151 9.0680071 5 + 36 80.4011715 1 152 9.0912506 5 + 37 111.9218342 1 153 11.7934016 5 + 38 122.9047608 1 154 11.8718758 5 + 39 122.9523695 1 155 18.0062952 5 + 40 122.9682319 1 156 25.7396105 5 + 41 197.4032838 1 157 25.8042094 5 + 42 197.4398161 1 158 25.8364530 5 + 43 256.1239937 1 159 27.6998517 5 + 44 451.5307172 1 160 27.7794709 5 + 45 451.5519115 1 161 44.8010456 5 + 46 451.5589764 1 162 78.3139733 5 + 47 484.3313446 1 163 78.3728662 5 + 48 484.3517680 1 164 110.1880302 5 + 49 567.6301634 1 165 230.6362854 5 + 50 1222.2705017 1 166 230.6695486 5 + 51 1222.2799322 1 167 264.5209683 5 + 52 1269.3298829 1 168 385.9029746 5 + 53 4066.6230933 1 169 385.9277383 5 + 54 0.2583683 2 170 385.9401214 5 + 55 1.0286861 2 171 632.0533026 5 + 56 1.8301727 2 172 688.5516085 5 + 57 1.8454265 2 173 688.5664847 5 + 58 2.9079604 2 174 1546.4367761 5 + 59 5.0030585 2 175 0.8027313 6 + 60 5.0324598 2 176 2.3295437 6 + 61 7.3476406 2 177 4.5095529 6 + 62 9.0476698 2 178 4.5372689 6 + 63 9.0825339 2 179 5.7713924 6 + 64 9.0941563 2 180 12.2981087 6 + 65 11.8426147 2 181 12.3421649 6 + 66 11.8815649 2 182 13.7534073 6 + 67 18.0825791 2 183 19.8657502 6 + 68 25.7759669 2 184 19.9073454 6 + 69 25.8243657 2 185 19.9281497 6 + 70 25.8404811 2 186 30.9026790 6 + 71 27.7496804 2 187 30.9512656 6 + 72 27.7893818 2 188 32.8340886 6 + 73 44.8659335 2 189 80.3869872 6 + 74 78.3508004 2 190 122.9325365 6 + 75 78.3802166 2 191 122.9642667 6 + 76 110.2347796 2 192 197.4306863 6 + 77 230.6570782 2 193 451.5430804 6 + 78 230.6737045 2 194 451.5572102 6 + 79 264.5504904 2 195 484.3466629 6 + 80 385.9169038 2 196 1222.2775749 6 + 81 385.9354776 2 197 0.7824578 7 + 82 385.9416693 2 198 2.2851955 7 + 83 632.0696496 2 199 4.4852714 7 + 84 688.5609057 2 200 4.5268774 7 + 85 688.5683444 2 201 5.7132146 7 + 86 1546.4443163 2 202 12.2593286 7 + 87 0.2436463 3 203 12.3256732 7 + 88 0.9907706 3 204 13.6909631 7 + 89 1.8109058 3 205 19.8371609 7 + 90 1.8416481 3 206 19.8891455 7 + 91 2.8484776 3 207 19.9203474 7 + 92 4.9656024 3 208 30.8600570 7 + 93 5.0251917 3 209 30.9330601 7 + 94 7.2737828 3 210 32.7775371 7 + 95 9.0215169 3 211 80.3444051 7 + 96 9.0680071 3 212 122.9047608 7 + 97 9.0912506 3 213 122.9523695 7 + 98 11.7934016 3 214 197.4032838 7 + 99 11.8718758 3 215 451.5307172 7 + 100 18.0062952 3 216 451.5519115 7 + 101 25.7396105 3 217 484.3313446 7 + 102 25.8042094 3 218 1222.2705017 7 + 103 25.8364530 3 219 1.8301727 8 + 104 27.6998517 3 220 5.0030585 8 + 105 27.7794709 3 221 9.0476698 8 + 106 44.8010456 3 222 9.0825339 8 + 107 78.3139733 3 223 11.8426147 8 + 108 78.3728662 3 224 25.7759669 8 + 109 110.1880302 3 225 25.8243657 8 + 110 230.6362854 3 226 27.7496804 8 + 111 230.6695486 3 227 78.3508004 8 + 112 264.5209683 3 228 230.6570782 8 + 113 385.9029746 3 229 385.9169038 8 + 114 385.9277383 3 230 385.9354776 8 + 115 385.9401214 3 231 688.5609057 8 + 116 632.0533026 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6328948 1 117 688.5685023 3 + 2 -1.0854618 1 118 1546.4377471 3 + 3 -0.5269226 2 119 0.8320035 4 + 4 0.1098564 1 120 2.4047733 4 + 5 0.6030724 1 121 4.5375724 4 + 6 0.8320745 1 122 4.5560682 4 + 7 0.8349111 1 123 5.8523165 4 + 8 2.0857203 1 124 12.3481178 4 + 9 2.4021096 1 125 12.3762160 4 + 10 2.4186225 1 126 13.8164219 4 + 11 4.5217720 1 127 19.8982766 4 + 12 4.5490786 1 128 19.9313116 4 + 13 4.5584122 1 129 19.9479782 4 + 14 5.8522727 1 130 30.9519612 4 + 15 5.8538064 1 131 30.9849301 4 + 16 6.1413053 1 132 32.8739086 4 + 17 12.3239405 1 133 80.4073487 4 + 18 12.3656229 1 134 122.9557338 4 + 19 12.3797618 1 135 122.9801401 4 + 20 13.7977557 1 136 197.4392771 4 + 21 13.8231629 1 137 451.5486286 4 + 22 17.2328992 1 138 451.5610235 4 + 23 19.8758018 1 139 484.3497717 4 + 24 19.9168093 1 140 1222.2785147 4 + 25 19.9417167 1 141 0.0760626 5 + 26 19.9500683 1 142 0.3252405 5 + 27 30.9234036 1 143 1.1039852 5 + 28 30.9725263 1 144 1.8415361 5 + 29 30.9890754 1 145 1.8577951 5 + 30 32.8435775 1 146 2.9664992 5 + 31 32.8842640 1 147 5.0410635 5 + 32 45.6976711 1 148 5.0657083 5 + 33 80.3775612 1 149 7.3738442 5 + 34 80.4173683 1 150 9.0581465 5 + 35 111.9371033 1 151 9.0925394 5 + 36 122.9344444 1 152 9.1100586 5 + 37 122.9709784 1 153 11.8835922 5 + 38 122.9831964 1 154 11.9208885 5 + 39 197.4170600 1 155 18.0777552 5 + 40 197.4467105 1 156 25.7929670 5 + 41 256.1308701 1 157 25.8403314 5 + 42 451.5377920 1 158 25.8643028 5 + 43 451.5563742 1 159 27.7733032 5 + 44 451.5625737 1 160 27.8197585 5 + 45 484.3362735 1 161 44.8427019 5 + 46 484.3542792 1 162 78.3535469 5 + 47 567.6330128 1 163 78.3947745 5 + 48 1222.2719814 1 164 110.2080147 5 + 49 1222.2806945 1 165 230.6499847 5 + 50 1269.3309343 1 166 230.6772199 5 + 51 4066.6233811 1 167 264.5292752 5 + 52 0.2640562 2 168 385.9126085 5 + 53 1.0468492 2 169 385.9343321 5 + 54 1.8514954 2 170 385.9452039 5 + 55 1.8598953 2 171 632.0563551 5 + 56 2.9352549 2 172 688.5551854 5 + 57 5.0561525 2 173 688.5685023 5 + 58 5.0689007 2 174 1546.4377471 5 + 59 7.3767368 2 175 0.8320035 6 + 60 9.0773854 2 176 2.4047733 6 + 61 9.1034641 2 177 4.5375724 6 + 62 9.1122633 2 178 4.5560682 6 + 63 11.9066442 2 179 5.8523165 6 + 64 11.9256737 2 180 12.3481178 6 + 65 18.1067697 2 181 12.3762160 6 + 66 25.8195130 2 182 13.8164219 6 + 67 25.8552915 2 183 19.8982766 6 + 68 25.8673125 2 184 19.9313116 6 + 69 27.8021959 2 185 19.9479782 6 + 70 27.8256456 2 186 30.9519612 6 + 71 44.8815670 2 187 30.9849301 6 + 72 78.3792706 2 188 32.8739086 6 + 73 78.3999533 2 189 80.4073487 6 + 74 110.2428534 2 190 122.9557338 6 + 75 230.6669971 2 191 122.9801401 6 + 76 230.6806300 2 192 197.4392771 6 + 77 264.5540205 2 193 451.5486286 6 + 78 385.9248247 2 194 451.5610235 6 + 79 385.9411262 2 195 484.3497717 6 + 80 385.9465634 2 196 1222.2785147 6 + 81 632.0709913 2 197 0.8349111 7 + 82 688.5635059 2 198 2.4186225 7 + 83 688.5701684 2 199 4.5217720 7 + 84 1546.4447519 2 200 4.5490786 7 + 85 0.0760626 3 201 5.8538064 7 + 86 0.3252405 3 202 12.3239405 7 + 87 1.1039852 3 203 12.3656229 7 + 88 1.8415361 3 204 13.7977557 7 + 89 1.8577951 3 205 19.8758018 7 + 90 2.9664992 3 206 19.9168093 7 + 91 5.0410635 3 207 19.9417167 7 + 92 5.0657083 3 208 30.9234036 7 + 93 7.3738442 3 209 30.9725263 7 + 94 9.0581465 3 210 32.8435775 7 + 95 9.0925394 3 211 80.3775612 7 + 96 9.1100586 3 212 122.9344444 7 + 97 11.8835922 3 213 122.9709784 7 + 98 11.9208885 3 214 197.4170600 7 + 99 18.0777552 3 215 451.5377920 7 + 100 25.7929670 3 216 451.5563742 7 + 101 25.8403314 3 217 484.3362735 7 + 102 25.8643028 3 218 1222.2719814 7 + 103 27.7733032 3 219 1.8514954 8 + 104 27.8197585 3 220 5.0561525 8 + 105 44.8427019 3 221 9.0773854 8 + 106 78.3535469 3 222 9.1034641 8 + 107 78.3947745 3 223 11.9066442 8 + 108 110.2080147 3 224 25.8195130 8 + 109 230.6499847 3 225 25.8552915 8 + 110 230.6772199 3 226 27.8021959 8 + 111 264.5292752 3 227 78.3792706 8 + 112 385.9126085 3 228 230.6669971 8 + 113 385.9343321 3 229 385.9248247 8 + 114 385.9452039 3 230 385.9411262 8 + 115 632.0563551 3 231 688.5635059 8 + 116 688.5551854 3 +------------------------------------------------------------------------ + -20.7058925597482 -1.40432413683769 -0.606515124116363 + -0.702669533122073 -0.702669533118708 0.102873771602990 + 0.572984902487915 0.782457800520492 0.809001009277218 + 2.02831153381979 2.28519554834645 2.34303292222532 + 4.48527140656784 4.52687736597746 4.54073272539514 + 5.71321464641739 5.79023388256632 6.07371002331294 + 12.2593286155657 12.3256731864591 12.3476550245795 + 13.6909630593430 13.7741441474907 17.1798532051710 + 19.8371608779565 19.8891455490721 19.9203474383929 + 19.9307505976902 30.8600570188188 30.9330600793697 + 30.9573303972833 32.7775371434525 32.8529332915816 + 45.6667110477028 80.3444051226864 80.4011715187370 + 111.921834158969 122.904760826820 122.952369497653 + 122.968231926966 197.403283766635 197.439816094159 + 256.123993679679 451.530717189376 451.551911481023 + 451.558976382649 484.331344585564 484.351767994156 + 567.630163406763 1222.27050172118 1222.27993216470 + 1269.32988290630 4066.62309333653 0.258368324051545 + 1.02868613015670 1.83017269111277 1.84542654699656 + 2.90796035827873 5.00305850414306 5.03245979637418 + 7.34764058757196 9.04766978847874 9.08253388005913 + 9.09415634702265 11.8426147175072 11.8815649105924 + 18.0825790942065 25.7759668621544 25.8243656600965 + 25.8404811476236 27.7496803598785 27.7893817902498 + 44.8659335151607 78.3508003658040 78.3802165519615 + 110.234779600904 230.657078200763 230.673704515770 + 264.550490431328 385.916903806582 385.935477630222 + 385.941669308171 632.069649583314 688.560905712016 + 688.568344409587 1546.44431633381 0.243646298467904 + 0.990770640784558 1.81090581978682 1.84164805452516 + 2.84847759129810 4.96560244045733 5.02519172744211 + 7.27378277888758 9.02151685693959 9.06800711748749 + 9.09125060158878 11.7934016184302 11.8718757860649 + 18.0062952337581 25.7396105179665 25.8042094030630 + 25.8364530426921 27.6998517275562 27.7794709428754 + 44.8010455825396 78.3139732839680 78.3728662463369 + 110.188030229865 230.636285352038 230.669548601445 + 264.520968306948 385.902974648859 385.927738315176 + 385.940121369953 632.053302637847 688.551608527118 + 688.566484657780 1546.43677613051 0.802731323729683 + 2.32954370008776 4.50955294261162 4.53726894849407 + 5.77139243092227 12.2981086763965 12.3421649369904 + 13.7534073149020 19.8657502206110 19.9073453582980 + 19.9281496764871 30.9026790341777 30.9512655638136 + 32.8340886174997 80.3869872336135 122.932536474712 + 122.964266650477 197.430686293437 451.543080448177 + 451.557210151193 484.346662870273 1222.27757487862 + 0.243646298468343 0.990770640785251 1.81090581978678 + 1.84164805452509 2.84847759130020 4.96560244045719 + 5.02519172744203 7.27378277889020 9.02151685693959 + 9.06800711748750 9.09125060158857 11.7934016184302 + 11.8718757860648 18.0062952337546 25.7396105179662 + 25.8042094030629 25.8364530426918 27.6998517275561 + 27.7794709428752 44.8010455825263 78.3139732839677 + 78.3728662463360 110.188030229854 230.636285352036 + 230.669548601443 264.520968306957 385.902974648860 + 385.927738315175 385.940121369950 632.053302637847 + 688.551608527111 688.566484657781 1546.43677613052 + 0.802731323729341 2.32954370008807 4.50955294261160 + 4.53726894849396 5.77139243092237 12.2981086763966 + 12.3421649369901 13.7534073149023 19.8657502206110 + 19.9073453582979 19.9281496764867 30.9026790341777 + 30.9512655638134 32.8340886175004 80.3869872336135 + 122.932536474713 122.964266650477 197.430686293437 + 451.543080448176 451.557210151193 484.346662870271 + 1222.27757487862 0.782457800520497 2.28519554834642 + 4.48527140656783 4.52687736597744 5.71321464641748 + 12.2593286155657 12.3256731864591 13.6909630593431 + 19.8371608779565 19.8891455490719 19.9203474383928 + 30.8600570188187 30.9330600793694 32.7775371434526 + 80.3444051226868 122.904760826820 122.952369497653 + 197.403283766634 451.530717189369 451.551911481017 + 484.331344585564 1222.27050172120 1.83017269111282 + 5.00305850414311 9.04766978847869 9.08253388005918 + 11.8426147175072 25.7759668621544 25.8243656600966 + 27.7496803598786 78.3508003658037 230.657078200761 + 385.916903806580 385.935477630220 688.560905712016 + -20.6328948245116 -1.08546176374470 -0.526922566079172 + 0.109856390875749 0.603072408804321 0.832074452219108 + 0.834911050951116 2.08572034864177 2.40210964197053 + 2.41862250242061 4.52177204173474 4.54907859870403 + 4.55841217018408 5.85227272284689 5.85380643862168 + 6.14130527019033 12.3239405459089 12.3656228603433 + 12.3797617678656 13.7977556600948 13.8231628822053 + 17.2328992455767 19.8758017911598 19.9168093196411 + 19.9417167316103 19.9500683255069 30.9234035993651 + 30.9725263129589 30.9890753724738 32.8435774716800 + 32.8842639739682 45.6976710571303 80.3775612350648 + 80.4173682689412 111.937103292747 122.934444448125 + 122.970978387351 122.983196419404 197.417060048717 + 197.446710510045 256.130870069245 451.537792029700 + 451.556374180418 451.562573666128 484.336273481985 + 484.354279195635 567.633012756445 1222.27198136830 + 1222.28069445512 1269.33093428061 4066.62338107025 + 0.264056229656100 1.04684921358766 1.85149537535248 + 1.85989528632140 2.93525494037146 5.05615250086509 + 5.06890068294280 7.37673680680799 9.07738535817737 + 9.10346406452153 9.11226330234618 11.9066441508166 + 11.9256737330562 18.1067696744627 25.8195130126850 + 25.8552914706237 25.8673124637685 27.8021958668073 + 27.8256455511638 44.8815670093086 78.3792705882642 + 78.3999533484313 110.242853361631 230.666997107510 + 230.680629956777 264.554020486184 385.924824746255 + 385.941126216594 385.946563362684 632.070991310518 + 688.563505941516 688.570168405251 1546.44475194150 + 7.606255893128949E-002 0.325240490040006 1.10398522510541 + 1.84153607194507 1.85779509658954 2.96649924572225 + 5.04106354449093 5.06570825096198 7.37384419097374 + 9.05814652910463 9.09253938347751 9.11005856699320 + 11.8835921923875 11.9208884687451 18.0777551828399 + 25.7929669978504 25.8403314018974 25.8643028436011 + 27.7733031659153 27.8197585202468 44.8427018978457 + 78.3535468538314 78.3947744571751 110.208014720995 + 230.649984701681 230.677219925618 264.529275199738 + 385.912608522997 385.934332115736 385.945203921052 + 632.056355112520 688.555185350347 688.568502306319 + 1546.43774711329 0.832003469145133 2.40477330364644 + 4.53757244936522 4.55606815662982 5.85231648359051 + 12.3481177517793 12.3762160312960 13.8164218710460 + 19.8982766035791 19.9313115949995 19.9479781506008 + 30.9519611587068 30.9849301470207 32.8739086031941 + 80.4073487003332 122.955733791865 122.980140064557 + 197.439277054874 451.548628619777 451.561023543487 + 484.349771660412 1222.27851466750 7.606255893106634E-002 + 0.325240490039889 1.10398522510559 1.84153607194503 + 1.85779509658948 2.96649924572337 5.04106354449085 + 5.06570825096165 7.37384419097494 9.05814652910464 + 9.09253938347751 9.11005856699288 11.8835921923874 + 11.9208884687447 18.0777551828230 25.7929669978503 + 25.8403314018972 25.8643028436005 27.7733031659151 + 27.8197585202464 44.8427018978073 78.3535468538310 + 78.3947744571739 110.208014720969 230.649984701681 + 230.677219925617 264.529275199739 385.912608522998 + 385.934332115735 385.945203921048 632.056355112517 + 688.555185350343 688.568502306320 1546.43774711330 + 0.832003469145161 2.40477330364609 4.53757244936519 + 4.55606815662967 5.85231648359016 12.3481177517794 + 12.3762160312955 13.8164218710456 19.8982766035791 + 19.9313115949994 19.9479781506003 30.9519611587069 + 30.9849301470204 32.8739086031941 80.4073487003329 + 122.955733791866 122.980140064557 197.439277054875 + 451.548628619776 451.561023543486 484.349771660411 + 1222.27851466750 0.834911050951073 2.41862250242046 + 4.52177204173471 4.54907859870404 5.85380643862157 + 12.3239405459089 12.3656228603433 13.7977556600948 + 19.8758017911597 19.9168093196410 19.9417167316102 + 30.9234035993651 30.9725263129587 32.8435774716798 + 80.3775612350644 122.934444448124 122.970978387351 + 197.417060048716 451.537792029694 451.556374180414 + 484.336273481987 1222.27198136830 1.85149537535247 + 5.05615250086516 9.07738535817732 9.10346406452154 + 11.9066441508168 25.8195130126850 25.8552914706238 + 27.8021958668075 78.3792705882643 230.666997107509 + 385.924824746255 385.941126216593 688.563505941513 + @CHECKOUT-I, Total execution time (CPU/WALL): 29.00/ 152.60 seconds. +--executable xvtran finished with status 0 in 152.68 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 41397340 + PPPH 3684069 + PPHH 83949 + PHPH 51360 + PHHH 2487 + HHHH 33 + + TOTAL 45219238 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 42884046 + PPPH 2280474 + PPHH 32121 + PHPH 21840 + PHHH 744 + HHHH 13 + + TOTAL 45219238 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 84241998 + PPPH1H 3750006 + PPPH2H 2240978 + PPHH 102222 + PHPH1P 21480 + PHPH2P 52295 + PHHH1P 1096 + PHHH2P 1575 + HHHH 28 + + TOTAL 90411678 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812372743608 a.u. + E2(AA) = -0.039158779057 a.u. + E2(BB) = -0.007135754289 a.u. + E2(AB) = -0.183187391876 a.u. + E2(SINGLE) = -0.004538670852 a.u. + E2(TOT) = -0.229481925222 a.u. + Total MP2 energy = -75.046393339682 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 88 55]-0.01523 [ 5 3 143 55]-0.01523 [ 5 4 143 88]-0.01457 +[ 4 3 88 54] 0.01246 [ 5 3 143 54] 0.01246 [ 5 4 198 11] 0.01218 +[ 5 3 142 55] 0.01131 [ 4 3 87 55] 0.01131 [ 5 3 142 54]-0.01098 +[ 4 3 87 54]-0.01098 [ 5 4 197 8] 0.01093 [ 5 4 142 88] 0.01078 +[ 5 4 143 87] 0.01078 [ 4 3 121 12]-0.01029 [ 5 3 176 12]-0.01029 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 32589 symmetry allowed elements): 0.0805298844. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 175 141] 0.00913 [ 3 2 119 85] 0.00913 [ 3 2 53 5] 0.00878 +[ 3 2 176 141]-0.00845 [ 3 2 120 85]-0.00845 [ 3 2 53 8]-0.00811 +[ 3 2 52 5]-0.00780 [ 3 2 120 86]-0.00621 [ 3 2 176 142]-0.00621 +[ 3 2 52 8] 0.00586 [ 3 2 119 86] 0.00586 [ 3 2 175 142] 0.00586 +[ 3 2 56 8] 0.00566 [ 3 2 56 5]-0.00482 [ 3 2 53 4]-0.00464 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 10281 symmetry allowed elements): 0.0327528734. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 55 53]-0.02469 [ 3 3 54 53] 0.01902 [ 3 3 55 52] 0.01865 +[ 3 3 54 52]-0.01865 [ 4 3 88 53]-0.01818 [ 5 3 143 53]-0.01818 +[ 4 2 11 85] 0.01592 [ 4 2 198 141]-0.01592 [ 5 2 198 85]-0.01592 +[ 5 2 11 141]-0.01592 [ 3 2 176 141]-0.01587 [ 3 2 121 85]-0.01587 +[ 3 2 175 141] 0.01559 [ 3 2 120 85] 0.01559 [ 5 2 8 141] 0.01481 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 102222 symmetry allowed elements): 0.1549903190. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 23.86/ 59.43 seconds. +--executable xintprc finished with status 0 in 59.74 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.234082910326 a.u. + transposing abij + The total correlation energy is -0.247343192407 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.74492253E-02. + Largest element of DIIS residual : -0.74492253E-02. + transposing abij + The total correlation energy is -0.250435578783 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.42255042E-02. + Largest element of DIIS residual : -0.29894489E-02. + transposing abij + The total correlation energy is -0.251492886031 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.13231396E-02. + Largest element of DIIS residual : -0.11138081E-02. + transposing abij + The total correlation energy is -0.251716702910 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.81884010E-03. + Largest element of DIIS residual : -0.50817980E-03. + transposing abij + The total correlation energy is -0.251770294858 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.34926772E-03. + Largest element of DIIS residual : 0.23741564E-03. + transposing abij + The total correlation energy is -0.251780293892 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.10189424E-03. + Largest element of DIIS residual : -0.69449608E-04. + transposing abij + The total correlation energy is -0.251789270169 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26837085E-04. + Largest element of DIIS residual : -0.11659699E-04. + transposing abij + The total correlation energy is -0.251791218509 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.59487077E-05. + Largest element of DIIS residual : -0.54942924E-05. + transposing abij + The total correlation energy is -0.251791504516 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.30474089E-05. + Largest element of DIIS residual : 0.16234469E-05. + transposing abij + The total correlation energy is -0.251791465304 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.84921551E-06. + Largest element of DIIS residual : 0.52146670E-06. + transposing abij + The total correlation energy is -0.251791455735 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.37411817E-06. + Largest element of DIIS residual : -0.27373303E-06. + transposing abij + The total correlation energy is -0.251791472396 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.93409959E-07. + Largest element of DIIS residual : -0.54979934E-07. + transposing abij + The total correlation energy is -0.251791477650 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.87454396E-07. + Largest element of DIIS residual : -0.63786351E-07. + transposing abij + The total correlation energy is -0.251791482444 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.41052132E-07. + Largest element of DIIS residual : -0.12563431E-07. + transposing abij + The total correlation energy is -0.251791487012 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.11992581E-07. + Largest element of DIIS residual : -0.12843178E-07. + transposing abij + The total correlation energy is -0.251791487256 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.11944339E-07. + Largest element of DIIS residual : 0.26329334E-08. + transposing abij + The total correlation energy is -0.251791488094 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.28201295E-08. + Largest element of DIIS residual : -0.39203565E-09. + transposing abij + The total correlation energy is -0.251791488280 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.12077450E-08. + Largest element of DIIS residual : -0.25798885E-09. + transposing abij + The total correlation energy is -0.251791488359 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.49514881E-09. + Largest element of DIIS residual : -0.18171682E-09. + transposing abij + The total correlation energy is -0.251791488400 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.11217500E-09. + Largest element of DIIS residual : -0.84501552E-10. + transposing abij + The total correlation energy is -0.251791488417 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.41164133E-10. + Largest element of DIIS residual : -0.13096402E-10. + Amplitude equations converged in 21iterations. + The total correlation energy is -0.251791488420 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 12 ]-0.01520 [ 2 9 ] 0.01446 [ 2 7 ] 0.01247 +[ 3 55 ]-0.01220 [ 3 54 ] 0.01067 [ 2 10 ]-0.00896 +[ 2 6 ]-0.00773 [ 2 17 ]-0.00661 [ 3 58 ] 0.00655 +[ 4 87 ]-0.00515 [ 5 142 ]-0.00515 [ 3 57 ]-0.00493 +[ 3 60 ] 0.00414 [ 4 91 ] 0.00367 [ 5 146 ] 0.00367 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 195 symmetry allowed elements): 0.0351018955. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 143 55]-0.01602 [ 4 3 88 55]-0.01602 [ 5 4 143 88]-0.01581 +[ 5 3 143 54] 0.01302 [ 4 3 88 54] 0.01302 [ 5 3 142 55] 0.01233 +[ 4 3 87 55] 0.01233 [ 5 4 198 11] 0.01216 [ 5 4 143 87] 0.01201 +[ 5 4 142 88] 0.01201 [ 5 3 142 54]-0.01172 [ 4 3 87 54]-0.01172 +[ 5 4 197 8] 0.01116 [ 5 3 176 12]-0.01100 [ 4 3 121 12]-0.01100 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 32589 symmetry allowed elements): 0.0845641621. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 3 52 ]-0.02612 [ 2 5 ]-0.01656 [ 2 4 ] 0.01398 +[ 2 6 ]-0.01344 [ 2 9 ] 0.01275 [ 3 53 ] 0.01131 +[ 2 14 ] 0.00546 [ 2 8 ] 0.00536 [ 3 55 ] 0.00454 +[ 3 58 ]-0.00340 [ 3 59 ]-0.00261 [ 3 56 ] 0.00175 +[ 3 64 ] 0.00137 [ 2 21 ] 0.00109 [ 2 22 ]-0.00068 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 129 symmetry allowed elements): 0.0415826864. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 175 141] 0.01222 [ 3 2 119 85] 0.01222 [ 3 2 176 141]-0.00932 +[ 3 2 120 85]-0.00932 [ 3 2 53 5] 0.00806 [ 3 2 52 5]-0.00786 +[ 3 2 119 86] 0.00781 [ 3 2 175 142] 0.00781 [ 3 2 53 8]-0.00687 +[ 3 2 120 86]-0.00674 [ 3 2 176 142]-0.00674 [ 3 2 52 8] 0.00516 +[ 3 2 52 4] 0.00505 [ 3 2 56 8] 0.00491 [ 3 2 53 4]-0.00454 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 10281 symmetry allowed elements): 0.0352814265. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 55 53]-0.02857 [ 3 3 55 52] 0.02334 [ 3 3 54 53] 0.02217 +[ 3 3 54 52]-0.02193 [ 5 3 143 53]-0.02039 [ 4 3 88 53]-0.02039 +[ 5 2 8 141] 0.02022 [ 4 2 197 141] 0.02022 [ 5 2 197 85] 0.02022 +[ 4 2 8 85]-0.02022 [ 3 2 175 141] 0.01985 [ 3 2 120 85] 0.01985 +[ 4 2 11 85] 0.01967 [ 4 2 198 141]-0.01967 [ 5 2 198 85]-0.01967 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 102222 symmetry allowed elements): 0.1849769492. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.234082910326 -75.046455653933 DIIS + 1 -0.247343192407 -75.059715936015 DIIS + 2 -0.250435578783 -75.062808322391 DIIS + 3 -0.251492886031 -75.063865629639 DIIS + 4 -0.251716702910 -75.064089446518 DIIS + 5 -0.251770294858 -75.064143038465 DIIS + 6 -0.251780293892 -75.064153037499 DIIS + 7 -0.251789270169 -75.064162013777 DIIS + 8 -0.251791218509 -75.064163962117 DIIS + 9 -0.251791504516 -75.064164248124 DIIS + 10 -0.251791465304 -75.064164208912 DIIS + 11 -0.251791455735 -75.064164199343 DIIS + 12 -0.251791472396 -75.064164216004 DIIS + 13 -0.251791477650 -75.064164221257 DIIS + 14 -0.251791482444 -75.064164226052 DIIS + 15 -0.251791487012 -75.064164230620 DIIS + 16 -0.251791487256 -75.064164230864 DIIS + 17 -0.251791488094 -75.064164231702 DIIS + 18 -0.251791488280 -75.064164231888 DIIS + 19 -0.251791488359 -75.064164231967 DIIS + 20 -0.251791488400 -75.064164232008 DIIS + 21 -0.251791488420 -75.064164232028 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.81237274360775 a.u. + The correlation energy is -0.25179148842030 a.u. + The total energy is -75.06416423202806 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 6543.34/ 3688.01 seconds. +--executable xvcc finished with status 0 in 3688.14 seconds (walltime). + The final electronic energy is -75.064164232028062 a.u. + This computation required 4006.98 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 13:35:08 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/AE/aCV6Z-MOLP_CCSDpT.txt b/O/NR/CFOUR-CFOUR/AE/aCV6Z-MOLP_CCSDpT.txt new file mode 100644 index 0000000..87eaeec --- /dev/null +++ b/O/NR/CFOUR-CFOUR/AE/aCV6Z-MOLP_CCSDpT.txt @@ -0,0 +1,3701 @@ +Starting run at: Mon Mar 25 03:49:11 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra289 + Mon Mar 25 03:49:12 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCV6Z-MOLP + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 231 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 1.87 seconds. +--executable xjoda finished with status 0 in 1.93 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 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NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.14/ 0.14 SECONDS. + @TWOEL-I, 931614 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 8207064 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 4694161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 19773624 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 33606463. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 113.06/ 113.97 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 113.23/ 114.30 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 114.34 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 231 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 50 + 2 34 + 3 34 + 4 22 + 5 34 + 6 22 + 7 22 + 8 13 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 3566671 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 27 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 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0 0 0 + 437 -74.812372743607710 0.4310083934D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 438 -74.812372743607796 0.2151509199D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 439 -74.812372743608051 0.7340650760D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 440 -74.812372743607440 0.6572932199D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 441 -74.812372743607597 0.1750681822D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 442 -74.812372743607696 0.7414573622D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 443 -74.812372743607767 0.5596836994D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 444 -74.812372743607938 0.3321061426D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 445 -74.812372743607426 0.6603760094D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 446 -74.812372743607682 0.7814620506D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 447 -74.812372743607654 0.1266294847D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 448 -74.812372743607739 0.2544836231D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 449 -74.812372743607781 0.2538933397D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 450 -74.812372743607199 0.1551485052D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 451 -74.812372743607611 0.2544821021D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 452 -74.812372743607739 0.1963805896D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 453 -74.812372743607824 0.5480840559D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 454 -74.812372743607369 0.2784561581D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 455 -74.812372743607511 0.2048995529D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 456 -74.812372743607668 0.2597163373D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.812372743607753 0.7894349410D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 12 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 8 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 3 Partial Blocksize 1 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7058925596 -563.4359810779 Ag Ag (1) + 2 2 -1.4043241368 -38.2136025042 Ag Ag (1) + 3 85 -0.7026695331 -19.1206100675 u B3u (3) + 4 141 -0.7026695330 -19.1206100665 u B1u (5) + 5 51 -0.6065151241 -16.5041155791 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 0.1028737716 2.7993376410 Ag Ag (1) + 7 86 0.2436462985 6.6299528417 u B3u (3) + 8 142 0.2436462985 6.6299528419 u B1u (5) + 9 52 0.2583683241 7.0305595242 Au B2u (2) + 10 4 0.5729849025 15.5917118643 Ag Ag (1) + 11 197 0.7824578005 21.2917592045 g B2g (7) + 12 5 0.7824578005 21.2917592045 g Ag (1) + 13 175 0.8027313237 21.8434298174 g B3g (6) + 14 119 0.8027313237 21.8434298175 g B1g (4) + 15 6 0.8090010093 22.0140366347 Ag Ag (1) + 16 87 0.9907706408 26.9602397684 u B3u (3) + 17 143 0.9907706408 26.9602397688 u B1u (5) + 18 53 1.0286861302 27.9919726863 Au B2u (2) + 19 144 1.8109058198 49.2772525638 u B1u (5) + 20 88 1.8109058198 49.2772525638 u B3u (3) + 21 219 1.8301726911 49.8015307864 u Au (8) + 22 54 1.8301726911 49.8015307864 u B2u (2) + 23 89 1.8416480545 50.1137912998 u B3u (3) + 24 145 1.8416480545 50.1137912998 u B1u (5) + 25 55 1.8454265470 50.2166093071 Au B2u (2) + 26 7 2.0283115338 55.1931628021 Ag Ag (1) + 27 198 2.2851955484 62.1833322109 g B2g (7) + 28 8 2.2851955484 62.1833322109 g Ag (1) + 29 120 2.3295437001 63.3901067710 g B1g (4) + 30 176 2.3295437001 63.3901067710 g B3g (6) + 31 9 2.3430329223 63.7571671663 Ag Ag (1) + 32 90 2.8484775913 77.5110158443 u B3u (3) + 33 146 2.8484775914 77.5110158448 u B1u (5) + 34 56 2.9079603583 79.1296242222 Au B2u (2) + 35 199 4.4852714066 122.0504398978 g B2g (7) + 36 10 4.4852714066 122.0504398978 g Ag (1) + 37 121 4.5095529426 122.7111740846 g B1g (4) + 38 177 4.5095529426 122.7111740846 g B3g (6) + 39 200 4.5268773660 123.1825956110 g B2g (7) + 40 11 4.5268773660 123.1825956110 g Ag (1) + 41 122 4.5372689485 123.4653649469 g B1g (4) + 42 178 4.5372689485 123.4653649469 g B3g (6) + 43 12 4.5407327254 123.5596191082 Ag Ag (1) + 44 147 4.9656024405 135.1209118203 u B1u (5) + 45 91 4.9656024405 135.1209118203 u B3u (3) + 46 57 5.0030585042 136.1401431299 u B2u (2) + 47 220 5.0030585042 136.1401431299 u Au (8) + 48 92 5.0251917275 136.7424187549 u B3u (3) + 49 148 5.0251917275 136.7424187550 u B1u (5) + 50 58 5.0324597964 136.9401929652 Au B2u (2) + 51 201 5.7132146465 155.4644741919 g B2g (7) + 52 13 5.7132146465 155.4644741919 g Ag (1) + 53 123 5.7713924310 157.0475721913 g B1g (4) + 54 179 5.7713924310 157.0475721915 g B3g (6) + 55 14 5.7902338826 157.5602741558 Ag Ag (1) + 56 15 6.0737100234 165.2740521064 Ag Ag (1) + 57 93 7.2737827790 197.9296919667 u B3u (3) + 58 149 7.2737827790 197.9296919670 u B1u (5) + 59 59 7.3476405876 199.9394651159 Au B2u (2) + 60 150 9.0215168570 245.4879540448 u B1u (5) + 61 94 9.0215168570 245.4879540448 u B3u (3) + 62 221 9.0476697885 246.1996114919 Au (8) + 63 60 9.0476697885 246.1996114919 B2u (2) + 64 95 9.0680071175 246.7530183488 u B3u (3) + 65 151 9.0680071175 246.7530183489 u B1u (5) + 66 61 9.0825338801 247.1483116547 u B2u (2) + 67 222 9.0825338801 247.1483116547 u Au (8) + 68 96 9.0912506016 247.3855057062 u B3u (3) + 69 152 9.0912506016 247.3855057063 u B1u (5) + 70 62 9.0941563471 247.4645750593 Au B2u (2) + 71 153 11.7934016185 320.9147730313 u B1u (5) + 72 97 11.7934016185 320.9147730313 u B3u (3) + 73 223 11.8426147176 322.2539295387 u Au (8) + 74 63 11.8426147176 322.2539295387 u B2u (2) + 75 98 11.8718757861 323.0501636939 u B3u (3) + 76 154 11.8718757861 323.0501636939 u B1u (5) + 77 64 11.8815649107 323.3138181763 Au B2u (2) + 78 202 12.2593286156 333.5932911864 g B2g (7) + 79 16 12.2593286156 333.5932911864 g Ag (1) + 80 124 12.2981086765 334.6485502900 g B1g (4) + 81 180 12.2981086765 334.6485502900 g B3g (6) + 82 203 12.3256731865 335.3986187416 g B2g (7) + 83 17 12.3256731865 335.3986187416 g Ag (1) + 84 125 12.3421649371 335.8473820883 g B1g (4) + 85 181 12.3421649371 335.8473820883 g B3g (6) + 86 18 12.3476550246 335.9967749666 Ag Ag (1) + 87 204 13.6909630594 372.5500449256 g B2g (7) + 88 19 13.6909630594 372.5500449257 g Ag (1) + 89 126 13.7534073150 374.2492395048 g B1g (4) + 90 182 13.7534073150 374.2492395049 g B3g (6) + 91 20 13.7741441476 374.8135174069 Ag Ag (1) + 92 21 17.1798532053 467.4875723256 Ag Ag (1) + 93 155 18.0062952339 489.9762032221 u B1u (5) + 94 99 18.0062952339 489.9762032221 u B3u (3) + 95 65 18.0825790943 492.0519925965 Au B2u (2) + 96 205 19.8371608780 539.7965902192 XXXX XXXX (7) + 97 22 19.8371608780 539.7965902192 XXXX XXXX (1) + 98 183 19.8657502207 540.5745457834 XXXX XXXX (6) + 99 127 19.8657502207 540.5745457834 XXXX XXXX (4) + 100 206 19.8891455491 541.2111650359 g B2g (7) + 101 23 19.8891455491 541.2111650359 g Ag (1) + 102 184 19.9073453584 541.7064070226 g B3g (6) + 103 128 19.9073453584 541.7064070226 g B1g (4) + 104 207 19.9203474385 542.0602116091 g B2g (7) + 105 24 19.9203474385 542.0602116091 g Ag (1) + 106 185 19.9281496766 542.2725213013 g B3g (6) + 107 129 19.9281496766 542.2725213013 g B1g (4) + 108 25 19.9307505978 542.3432959653 Ag Ag (1) + 109 100 25.7396105181 700.4104103733 u B3u (3) + 110 156 25.7396105181 700.4104103733 u B1u (5) + 111 224 25.7759668622 701.3997167942 Au (8) + 112 66 25.7759668622 701.3997167942 B2u (2) + 113 101 25.8042094032 702.1682354031 u B3u (3) + 114 157 25.8042094032 702.1682354031 u B1u (5) + 115 225 25.8243656602 702.7167150413 u Au (8) + 116 67 25.8243656602 702.7167150413 u B2u (2) + 117 158 25.8364530428 703.0456294434 u B1u (5) + 118 102 25.8364530428 703.0456294434 u B3u (3) + 119 68 25.8404811477 703.1552397511 Au B2u (2) + 120 159 27.6998517277 753.7512854846 u B1u (5) + 121 103 27.6998517277 753.7512854846 u B3u (3) + 122 226 27.7496803600 755.1071915033 u Au (8) + 123 69 27.7496803600 755.1071915033 u B2u (2) + 124 160 27.7794709430 755.9178344790 u B1u (5) + 125 104 27.7794709430 755.9178344791 u B3u (3) + 126 70 27.7893817904 756.1875223468 Au B2u (2) + 127 208 30.8600570189 839.7448432877 g B2g (7) + 128 26 30.8600570189 839.7448432877 g Ag (1) + 129 130 30.9026790343 840.9046472891 g B1g (4) + 130 186 30.9026790343 840.9046472891 g B3g (6) + 131 27 30.9330600795 841.7313575581 g Ag (1) + 132 209 30.9330600795 841.7313575581 g B2g (7) + 133 187 30.9512655639 842.2267539753 g B3g (6) + 134 131 30.9512655639 842.2267539754 g B1g (4) + 135 28 30.9573303974 842.3917864842 Ag Ag (1) + 136 29 32.7775371436 891.9221301216 g Ag (1) + 137 210 32.7775371436 891.9221301216 g B2g (7) + 138 188 32.8340886176 893.4609739639 g B3g (6) + 139 132 32.8340886176 893.4609739640 g B1g (4) + 140 30 32.8529332917 893.9737636155 Ag Ag (1) + 141 161 44.8010455827 1219.0984280708 u B1u (5) + 142 105 44.8010455827 1219.0984280709 u B3u (3) + 143 71 44.8659335153 1220.8641184840 Au B2u (2) + 144 31 45.6667110482 1242.6543829498 Ag Ag (1) + 145 162 78.3139732841 2131.0315526112 u B1u (5) + 146 106 78.3139732841 2131.0315526112 u B3u (3) + 147 227 78.3508003660 2132.0336684548 u Au (8) + 148 72 78.3508003660 2132.0336684548 u B2u (2) + 149 163 78.3728662465 2132.6341115901 u B1u (5) + 150 107 78.3728662465 2132.6341115903 u B3u (3) + 151 73 78.3802165521 2132.8341235747 Au B2u (2) + 152 32 80.3444051228 2186.2824118422 g Ag (1) + 153 211 80.3444051228 2186.2824118423 g B2g (7) + 154 189 80.3869872338 2187.4411299889 g B3g (6) + 155 133 80.3869872338 2187.4411299890 g B1g (4) + 156 33 80.4011715189 2187.8271040098 Ag Ag (1) + 157 164 110.1880302300 2998.3687366800 u B1u (5) + 158 108 110.1880302300 2998.3687366803 u B3u (3) + 159 74 110.2347796011 2999.6408517388 Au B2u (2) + 160 34 111.9218341589 3045.5479401296 Ag Ag (1) + 161 212 122.9047608270 3344.4085685478 g B2g (7) + 162 35 122.9047608270 3344.4085685478 g Ag (1) + 163 190 122.9325364749 3345.1643823520 g B3g (6) + 164 134 122.9325364749 3345.1643823520 g B1g (4) + 165 36 122.9523694978 3345.7040663434 g Ag (1) + 166 213 122.9523694978 3345.7040663434 g B2g (7) + 167 191 122.9642666506 3346.0278043303 g B3g (6) + 168 135 122.9642666506 3346.0278043305 g B1g (4) + 169 37 122.9682319271 3346.1357049893 Ag Ag (1) + 170 38 197.4032837668 5371.6164389973 g Ag (1) + 171 214 197.4032837668 5371.6164389973 g B2g (7) + 172 192 197.4306862936 5372.3620996604 g B3g (6) + 173 136 197.4306862936 5372.3620996606 g B1g (4) + 174 39 197.4398160943 5372.6105341684 Ag Ag (1) + 175 165 230.6362853522 6275.9323866704 u B1u (5) + 176 109 230.6362853522 6275.9323866705 u B3u (3) + 177 228 230.6570782009 6276.4981888493 u Au (8) + 178 75 230.6570782009 6276.4981888493 u B2u (2) + 179 166 230.6695486016 6276.8375257035 u B1u (5) + 180 110 230.6695486016 6276.8375257037 u B3u (3) + 181 76 230.6737045159 6276.9506138817 Au B2u (2) + 182 40 256.1239936809 6969.4881899890 Ag Ag (1) + 183 167 264.5209683071 7197.9814859442 u B1u (5) + 184 111 264.5209683071 7197.9814859443 u B3u (3) + 185 77 264.5504904315 7198.7848237893 Au B2u (2) + 186 168 385.9029746490 10500.9537983749 u B1u (5) + 187 112 385.9029746490 10500.9537983750 u B3u (3) + 188 78 385.9169038067 10501.3328300263 B2u (2) + 189 229 385.9169038067 10501.3328300263 Au (8) + 190 169 385.9277383153 10501.6276519937 u B1u (5) + 191 113 385.9277383153 10501.6276519938 u B3u (3) + 192 230 385.9354776304 10501.8382494627 u Au (8) + 193 79 385.9354776304 10501.8382494628 u B2u (2) + 194 170 385.9401213701 10501.9646120450 u B1u (5) + 195 114 385.9401213701 10501.9646120452 u B3u (3) + 196 80 385.9416693083 10502.0067335854 Au B2u (2) + 197 215 451.5307171895 12286.7754623215 g B2g (7) + 198 41 451.5307171895 12286.7754623216 g Ag (1) + 199 193 451.5430804484 12287.1118836971 g B3g (6) + 200 137 451.5430804484 12287.1118836972 g B1g (4) + 201 216 451.5519114812 12287.3521883177 g B2g (7) + 202 42 451.5519114812 12287.3521883178 g Ag (1) + 203 194 451.5572101514 12287.4963724634 g B3g (6) + 204 138 451.5572101514 12287.4963724635 g B1g (4) + 205 43 451.5589763828 12287.5444340649 Ag Ag (1) + 206 217 484.3313445857 13179.3259101602 g B2g (7) + 207 44 484.3313445857 13179.3259101603 g Ag (1) + 208 195 484.3466628705 13179.7427418785 g B3g (6) + 209 139 484.3466628705 13179.7427418786 g B1g (4) + 210 45 484.3517679943 13179.8816593619 Ag Ag (1) + 211 46 567.6301634070 15446.0020058729 Ag Ag (1) + 212 115 632.0533026380 17199.0447473195 u B3u (3) + 213 171 632.0533026380 17199.0447473196 u B1u (5) + 214 81 632.0696495835 17199.4895703201 Au B2u (2) + 215 172 688.5516085273 18736.4418103232 u B1u (5) + 216 116 688.5516085273 18736.4418103232 u B3u (3) + 217 231 688.5609057122 18736.6947995861 u Au (8) + 218 82 688.5609057122 18736.6947995861 u B2u (2) + 219 173 688.5664846580 18736.8466104182 u B1u (5) + 220 117 688.5664846580 18736.8466104183 u B3u (3) + 221 83 688.5683444098 18736.8972168379 Au B2u (2) + 222 218 1222.2705017214 33259.6712408512 g B2g (7) + 223 47 1222.2705017214 33259.6712408513 g Ag (1) + 224 196 1222.2775748788 33259.8637112498 g B3g (6) + 225 140 1222.2775748788 33259.8637112498 g B1g (4) + 226 48 1222.2799321649 33259.9278562655 Ag Ag (1) + 227 49 1269.3298829067 34540.2221048510 Ag Ag (1) + 228 174 1546.4367761307 42080.6840191527 u B1u (5) + 229 118 1546.4367761308 42080.6840191538 u B3u (3) + 230 84 1546.4443163340 42080.8891985157 Au B2u (2) + 231 50 4066.6230942098 110658.4401598382 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6328948244 -561.4496117173 Ag Ag (1) + 2 2 -1.0854617637 -29.5369162180 Ag Ag (1) + 3 51 -0.5269225660 -14.3382919665 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 141 0.0760625590 2.0697674544 u B1u (5) + 5 85 0.0760625590 2.0697674544 u B3u (3) + 6 3 0.1098563909 2.9893443711 Ag Ag (1) + 7 52 0.2640562297 7.1853353043 Au B2u (2) + 8 142 0.3252404901 8.8502436723 u B1u (5) + 9 86 0.3252404901 8.8502436723 u B3u (3) + 10 4 0.6030724088 16.4104345341 Ag Ag (1) + 11 119 0.8320034692 22.6399653893 g B1g (4) + 12 175 0.8320034692 22.6399653894 g B3g (6) + 13 5 0.8320744522 22.6418969370 Ag Ag (1) + 14 197 0.8349110510 22.7190847127 g B2g (7) + 15 6 0.8349110510 22.7190847127 g Ag (1) + 16 53 1.0468492136 28.4862153132 Au B2u (2) + 17 87 1.1039852251 30.0409652290 u B3u (3) + 18 143 1.1039852251 30.0409652291 u B1u (5) + 19 144 1.8415360720 50.1107440990 u B1u (5) + 20 88 1.8415360720 50.1107440990 u B3u (3) + 21 54 1.8514953754 50.3817505224 u B2u (2) + 22 219 1.8514953754 50.3817505224 u Au (8) + 23 89 1.8577950966 50.5531746522 u B3u (3) + 24 145 1.8577950966 50.5531746523 u B1u (5) + 25 55 1.8598952863 50.6103237202 Au B2u (2) + 26 7 2.0857203487 56.7553360727 Ag Ag (1) + 27 8 2.4021096420 65.3647264374 Ag Ag (1) + 28 120 2.4047733037 65.4372083565 g B1g (4) + 29 176 2.4047733037 65.4372083565 g B3g (6) + 30 198 2.4186225025 65.8140642142 g B2g (7) + 31 9 2.4186225025 65.8140642142 g Ag (1) + 32 56 2.9352549404 79.8723475602 Au B2u (2) + 33 90 2.9664992458 80.7225483325 u B3u (3) + 34 146 2.9664992458 80.7225483325 u B1u (5) + 35 199 4.5217720418 123.0436726758 g B2g (7) + 36 10 4.5217720418 123.0436726758 g Ag (1) + 37 121 4.5375724494 123.4736236256 g B1g (4) + 38 177 4.5375724494 123.4736236256 g B3g (6) + 39 11 4.5490785987 123.7867218667 g Ag (1) + 40 200 4.5490785987 123.7867218667 g B2g (7) + 41 122 4.5560681566 123.9769174071 g B1g (4) + 42 178 4.5560681567 123.9769174072 g B3g (6) + 43 12 4.5584121702 124.0407012587 Ag Ag (1) + 44 147 5.0410635445 137.1743128540 u B1u (5) + 45 91 5.0410635445 137.1743128540 u B3u (3) + 46 220 5.0561525009 137.5849042310 u Au (8) + 47 57 5.0561525009 137.5849042310 u B2u (2) + 48 92 5.0657082510 137.8449294105 u B3u (3) + 49 148 5.0657082510 137.8449294105 u B1u (5) + 50 58 5.0689006830 137.9317999011 Au B2u (2) + 51 13 5.8522727229 159.2484368243 Ag Ag (1) + 52 179 5.8523164836 159.2496276147 g B3g (6) + 53 123 5.8523164836 159.2496276147 g B1g (4) + 54 14 5.8538064387 159.2901713523 g Ag (1) + 55 201 5.8538064387 159.2901713523 g B2g (7) + 56 15 6.1413052702 167.1134122852 Ag Ag (1) + 57 149 7.3738441910 200.6525014144 u B1u (5) + 58 93 7.3738441910 200.6525014145 u B3u (3) + 59 59 7.3767368069 200.7312134930 Au B2u (2) + 60 94 9.0581465291 246.4846980979 u B3u (3) + 61 150 9.0581465291 246.4846980979 u B1u (5) + 62 60 9.0773853582 247.0082132519 B2u (2) + 63 221 9.0773853582 247.0082132519 Au (8) + 64 95 9.0925393835 247.4205752444 u B3u (3) + 65 151 9.0925393835 247.4205752444 u B1u (5) + 66 61 9.1034640646 247.7178509288 u B2u (2) + 67 222 9.1034640646 247.7178509288 u Au (8) + 68 96 9.1100585670 247.8972964638 u B3u (3) + 69 152 9.1100585670 247.8972964639 u B1u (5) + 70 62 9.1122633024 247.9572903629 Au B2u (2) + 71 153 11.8835921925 323.3689833182 u B1u (5) + 72 97 11.8835921925 323.3689833182 u B3u (3) + 73 223 11.9066441509 323.9962589972 u Au (8) + 74 63 11.9066441509 323.9962589972 u B2u (2) + 75 154 11.9208884688 324.3838665937 u B1u (5) + 76 98 11.9208884688 324.3838665938 u B3u (3) + 77 64 11.9256737331 324.5140802556 Au B2u (2) + 78 202 12.3239405460 335.3514711952 g B2g (7) + 79 16 12.3239405460 335.3514711952 g Ag (1) + 80 124 12.3481177518 336.0093664137 g B1g (4) + 81 180 12.3481177518 336.0093664137 g B3g (6) + 82 17 12.3656228604 336.4857046344 g Ag (1) + 83 203 12.3656228604 336.4857046344 g B2g (7) + 84 181 12.3762160314 336.7739594706 g B3g (6) + 85 125 12.3762160314 336.7739594706 g B1g (4) + 86 18 12.3797617679 336.8704438678 Ag Ag (1) + 87 204 13.7977556602 375.4560193287 g B2g (7) + 88 19 13.7977556602 375.4560193287 g Ag (1) + 89 182 13.8164218711 375.9639527516 g B3g (6) + 90 126 13.8164218711 375.9639527518 g B1g (4) + 91 20 13.8231628823 376.1473849910 Ag Ag (1) + 92 21 17.2328992457 468.9310284694 Ag Ag (1) + 93 155 18.0777551829 491.9207272937 u B1u (5) + 94 99 18.0777551829 491.9207272941 u B3u (3) + 95 65 18.1067696746 492.7102517504 Au B2u (2) + 96 205 19.8758017912 540.8480629233 XXXX XXXX (7) + 97 22 19.8758017912 540.8480629233 XXXX XXXX (1) + 98 183 19.8982766036 541.4596336609 XXXX XXXX (6) + 99 127 19.8982766036 541.4596336609 XXXX XXXX (4) + 100 206 19.9168093197 541.9639345032 g B2g (7) + 101 23 19.9168093197 541.9639345032 g Ag (1) + 102 184 19.9313115951 542.3585614781 g B3g (6) + 103 128 19.9313115951 542.3585614781 g B1g (4) + 104 207 19.9417167317 542.6416996398 g B2g (7) + 105 24 19.9417167317 542.6416996398 g Ag (1) + 106 185 19.9479781507 542.8120815126 g B3g (6) + 107 129 19.9479781507 542.8120815126 g B1g (4) + 108 25 19.9500683256 542.8689580633 Ag Ag (1) + 109 100 25.7929669979 701.8623140043 u B3u (3) + 110 156 25.7929669979 701.8623140043 u B1u (5) + 111 224 25.8195130128 702.5846677918 Au (8) + 112 66 25.8195130128 702.5846677918 B2u (2) + 113 101 25.8403314020 703.1511649625 u B3u (3) + 114 157 25.8403314020 703.1511649625 u B1u (5) + 115 225 25.8552914707 703.5582491284 u Au (8) + 116 67 25.8552914707 703.5582491284 u B2u (2) + 117 158 25.8643028437 703.8034610534 u B1u (5) + 118 102 25.8643028437 703.8034610536 u B3u (3) + 119 68 25.8673124639 703.8853569818 Au B2u (2) + 120 159 27.7733031660 755.7500007349 u B1u (5) + 121 103 27.7733031660 755.7500007349 u B3u (3) + 122 226 27.8021958669 756.5362110966 u Au (8) + 123 69 27.8021958669 756.5362110966 u B2u (2) + 124 160 27.8197585204 757.0141151929 u B1u (5) + 125 104 27.8197585204 757.0141151932 u B3u (3) + 126 70 27.8256455513 757.1743094485 Au B2u (2) + 127 208 30.9234035995 841.4685913779 g B2g (7) + 128 26 30.9234035995 841.4685913779 g Ag (1) + 129 130 30.9519611588 842.2456820744 g B1g (4) + 130 186 30.9519611588 842.2456820744 g B3g (6) + 131 27 30.9725263131 842.8052883715 g Ag (1) + 132 209 30.9725263131 842.8052883715 g B2g (7) + 133 187 30.9849301471 843.1428138558 g B3g (6) + 134 131 30.9849301471 843.1428138560 g B1g (4) + 135 28 30.9890753726 843.2556111750 Ag Ag (1) + 136 210 32.8435774718 893.7191788126 g B2g (7) + 137 29 32.8435774718 893.7191788126 g Ag (1) + 138 188 32.8739086033 894.5445308614 g B3g (6) + 139 132 32.8739086033 894.5445308617 g B1g (4) + 140 30 32.8842639741 894.8263148261 Ag Ag (1) + 141 161 44.8427018979 1220.2319540367 u B1u (5) + 142 105 44.8427018980 1220.2319540371 u B3u (3) + 143 71 44.8815670095 1221.2895274872 Au B2u (2) + 144 31 45.6976710577 1243.4968476387 Ag Ag (1) + 145 106 78.3535468540 2132.1084041931 u B3u (3) + 146 162 78.3535468540 2132.1084041931 u B1u (5) + 147 72 78.3792705884 2132.8083825936 u B2u (2) + 148 227 78.3792705884 2132.8083825936 u Au (8) + 149 163 78.3947744573 2133.2302643147 u B1u (5) + 150 107 78.3947744573 2133.2302643150 u B3u (3) + 151 73 78.3999533486 2133.3711891105 Au B2u (2) + 152 211 80.3775612352 2187.1846355281 g B2g (7) + 153 32 80.3775612352 2187.1846355281 g Ag (1) + 154 189 80.4073487005 2187.9951936663 g B3g (6) + 155 133 80.4073487005 2187.9951936665 g B1g (4) + 156 33 80.4173682691 2188.2678399894 Ag Ag (1) + 157 164 110.2080147211 2998.9125423297 u B1u (5) + 158 108 110.2080147212 2998.9125423302 u B3u (3) + 159 74 110.2428533618 2999.8605499374 Au B2u (2) + 160 34 111.9371032928 3045.9634343851 Ag Ag (1) + 161 212 122.9344444483 3345.2163009477 g B2g (7) + 162 35 122.9344444483 3345.2163009477 g Ag (1) + 163 190 122.9557337920 3345.7956134428 g B3g (6) + 164 134 122.9557337920 3345.7956134428 g B1g (4) + 165 36 122.9709783875 3346.2104399756 g Ag (1) + 166 213 122.9709783875 3346.2104399756 g B2g (7) + 167 191 122.9801400647 3346.4597418866 g B3g (6) + 168 135 122.9801400647 3346.4597418869 g B1g (4) + 169 37 122.9831964196 3346.5429095303 Ag Ag (1) + 170 214 197.4170600489 5371.9913106907 g B2g (7) + 171 38 197.4170600489 5371.9913106908 g Ag (1) + 172 192 197.4392770550 5372.5958661635 g B3g (6) + 173 136 197.4392770550 5372.5958661637 g B1g (4) + 174 39 197.4467105102 5372.7981407623 Ag Ag (1) + 175 165 230.6499847018 6276.3051649259 u B1u (5) + 176 109 230.6499847018 6276.3051649259 u B3u (3) + 177 228 230.6669971077 6276.7680960237 u Au (8) + 178 75 230.6669971077 6276.7680960237 u B2u (2) + 179 166 230.6772199258 6277.0462730467 u B1u (5) + 180 110 230.6772199258 6277.0462730469 u B3u (3) + 181 76 230.6806299569 6277.1390647120 Au B2u (2) + 182 40 256.1308700705 6969.6753060630 Ag Ag (1) + 183 167 264.5292751999 7198.2075279886 u B1u (5) + 184 111 264.5292751999 7198.2075279887 u B3u (3) + 185 77 264.5540204863 7198.8808814655 Au B2u (2) + 186 168 385.9126085232 10501.2159494178 u B1u (5) + 187 112 385.9126085232 10501.2159494178 u B3u (3) + 188 78 385.9248247464 10501.5483697526 B2u (2) + 189 229 385.9248247464 10501.5483697526 Au (8) + 190 169 385.9343321159 10501.8070784288 u B1u (5) + 191 113 385.9343321159 10501.8070784289 u B3u (3) + 192 230 385.9411262168 10501.9919553122 u Au (8) + 193 79 385.9411262168 10501.9919553122 u B2u (2) + 194 170 385.9452039212 10502.1029152915 u B1u (5) + 195 114 385.9452039212 10502.1029152918 u B3u (3) + 196 80 385.9465633629 10502.1399075791 Au B2u (2) + 197 215 451.5377920299 12286.9679785141 g B2g (7) + 198 41 451.5377920299 12286.9679785142 g Ag (1) + 199 193 451.5486286200 12287.2628571217 g B3g (6) + 200 137 451.5486286200 12287.2628571217 g B1g (4) + 201 216 451.5563741806 12287.4736245419 g B2g (7) + 202 42 451.5563741806 12287.4736245421 g Ag (1) + 203 194 451.5610235437 12287.6001401431 g B3g (6) + 204 138 451.5610235437 12287.6001401433 g B1g (4) + 205 43 451.5625736663 12287.6423211248 Ag Ag (1) + 206 217 484.3362734822 13179.4600322505 g B2g (7) + 207 44 484.3362734822 13179.4600322506 g Ag (1) + 208 195 484.3497716606 13179.8273363589 g B3g (6) + 209 139 484.3497716606 13179.8273363590 g B1g (4) + 210 45 484.3542791958 13179.9499926281 Ag Ag (1) + 211 46 567.6330127567 15446.0795406196 Ag Ag (1) + 212 115 632.0563551127 17199.1278093781 u B3u (3) + 213 171 632.0563551127 17199.1278093782 u B1u (5) + 214 81 632.0709913107 17199.5260805734 Au B2u (2) + 215 172 688.5551853505 18736.5391406313 u B1u (5) + 216 116 688.5551853505 18736.5391406314 u B3u (3) + 217 231 688.5635059417 18736.7655554278 u Au (8) + 218 82 688.5635059417 18736.7655554279 u B2u (2) + 219 173 688.5685023065 18736.9015134261 u B1u (5) + 220 117 688.5685023065 18736.9015134263 u B3u (3) + 221 83 688.5701684054 18736.9468502832 Au B2u (2) + 222 218 1222.2719813685 33259.7115040960 g B2g (7) + 223 47 1222.2719813685 33259.7115040960 g Ag (1) + 224 196 1222.2785146677 33259.8892842053 g B3g (6) + 225 140 1222.2785146677 33259.8892842054 g B1g (4) + 226 48 1222.2806944553 33259.9485992422 Ag Ag (1) + 227 49 1269.3309342810 34540.2507142003 Ag Ag (1) + 228 174 1546.4377471135 42080.7104409374 u B1u (5) + 229 118 1546.4377471135 42080.7104409386 u B3u (3) + 230 84 1546.4447519417 42080.9010520037 Au B2u (2) + 231 50 4066.6233819465 110658.4479895503 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 365.05/ 97.83 seconds. +--executable xvscf finished with status 0 in 97.87 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 931614 AO integrals were read. + 1445959 MO integrals (Spin case AAAA) were written to HF2AA. + 1445959 MO integrals (Spin case BBBB) were written to HF2BB. + 2888008 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 4694161 AO integrals were read. + 6200046 MO integrals (Spin case AAAA) were written to HF2AA. + 6200046 MO integrals (Spin case BBBB) were written to HF2BB. + 12400092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 8207064 AO integrals were read. + 11662089 MO integrals (Spin case AAAA) were written to HF2AA. + 11662089 MO integrals (Spin case BBBB) were written to HF2BB. + 23301292 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 19773624 AO integrals were read. + 25911144 MO integrals (Spin case AAAA) were written to HF2AA. + 25911144 MO integrals (Spin case BBBB) were written to HF2BB. + 51822287 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7058926 1 117 688.5516085 3 + 2 -1.4043241 1 118 688.5664847 3 + 3 -0.6065151 2 119 1546.4367761 3 + 4 -0.7026695 3 120 0.8027313 4 + 5 -0.7026695 5 121 2.3295437 4 + 6 0.1028738 1 122 4.5095529 4 + 7 0.5729849 1 123 4.5372689 4 + 8 0.7824578 1 124 5.7713924 4 + 9 0.8090010 1 125 12.2981087 4 + 10 2.0283115 1 126 12.3421649 4 + 11 2.2851955 1 127 13.7534073 4 + 12 2.3430329 1 128 19.8657502 4 + 13 4.4852714 1 129 19.9073454 4 + 14 4.5268774 1 130 19.9281497 4 + 15 4.5407327 1 131 30.9026790 4 + 16 5.7132146 1 132 30.9512656 4 + 17 5.7902339 1 133 32.8340886 4 + 18 6.0737100 1 134 80.3869872 4 + 19 12.2593286 1 135 122.9325365 4 + 20 12.3256732 1 136 122.9642667 4 + 21 12.3476550 1 137 197.4306863 4 + 22 13.6909631 1 138 451.5430804 4 + 23 13.7741441 1 139 451.5572102 4 + 24 17.1798532 1 140 484.3466629 4 + 25 19.8371609 1 141 1222.2775749 4 + 26 19.8891455 1 142 0.2436463 5 + 27 19.9203474 1 143 0.9907706 5 + 28 19.9307506 1 144 1.8109058 5 + 29 30.8600570 1 145 1.8416481 5 + 30 30.9330601 1 146 2.8484776 5 + 31 30.9573304 1 147 4.9656024 5 + 32 32.7775371 1 148 5.0251917 5 + 33 32.8529333 1 149 7.2737828 5 + 34 45.6667110 1 150 9.0215169 5 + 35 80.3444051 1 151 9.0680071 5 + 36 80.4011715 1 152 9.0912506 5 + 37 111.9218342 1 153 11.7934016 5 + 38 122.9047608 1 154 11.8718758 5 + 39 122.9523695 1 155 18.0062952 5 + 40 122.9682319 1 156 25.7396105 5 + 41 197.4032838 1 157 25.8042094 5 + 42 197.4398161 1 158 25.8364530 5 + 43 256.1239937 1 159 27.6998517 5 + 44 451.5307172 1 160 27.7794709 5 + 45 451.5519115 1 161 44.8010456 5 + 46 451.5589764 1 162 78.3139733 5 + 47 484.3313446 1 163 78.3728662 5 + 48 484.3517680 1 164 110.1880302 5 + 49 567.6301634 1 165 230.6362854 5 + 50 1222.2705017 1 166 230.6695486 5 + 51 1222.2799322 1 167 264.5209683 5 + 52 1269.3298829 1 168 385.9029746 5 + 53 4066.6230942 1 169 385.9277383 5 + 54 0.2583683 2 170 385.9401214 5 + 55 1.0286861 2 171 632.0533026 5 + 56 1.8301727 2 172 688.5516085 5 + 57 1.8454265 2 173 688.5664847 5 + 58 2.9079604 2 174 1546.4367761 5 + 59 5.0030585 2 175 0.8027313 6 + 60 5.0324598 2 176 2.3295437 6 + 61 7.3476406 2 177 4.5095529 6 + 62 9.0476698 2 178 4.5372689 6 + 63 9.0825339 2 179 5.7713924 6 + 64 9.0941563 2 180 12.2981087 6 + 65 11.8426147 2 181 12.3421649 6 + 66 11.8815649 2 182 13.7534073 6 + 67 18.0825791 2 183 19.8657502 6 + 68 25.7759669 2 184 19.9073454 6 + 69 25.8243657 2 185 19.9281497 6 + 70 25.8404811 2 186 30.9026790 6 + 71 27.7496804 2 187 30.9512656 6 + 72 27.7893818 2 188 32.8340886 6 + 73 44.8659335 2 189 80.3869872 6 + 74 78.3508004 2 190 122.9325365 6 + 75 78.3802166 2 191 122.9642667 6 + 76 110.2347796 2 192 197.4306863 6 + 77 230.6570782 2 193 451.5430804 6 + 78 230.6737045 2 194 451.5572102 6 + 79 264.5504904 2 195 484.3466629 6 + 80 385.9169038 2 196 1222.2775749 6 + 81 385.9354776 2 197 0.7824578 7 + 82 385.9416693 2 198 2.2851955 7 + 83 632.0696496 2 199 4.4852714 7 + 84 688.5609057 2 200 4.5268774 7 + 85 688.5683444 2 201 5.7132146 7 + 86 1546.4443163 2 202 12.2593286 7 + 87 0.2436463 3 203 12.3256732 7 + 88 0.9907706 3 204 13.6909631 7 + 89 1.8109058 3 205 19.8371609 7 + 90 1.8416481 3 206 19.8891455 7 + 91 2.8484776 3 207 19.9203474 7 + 92 4.9656024 3 208 30.8600570 7 + 93 5.0251917 3 209 30.9330601 7 + 94 7.2737828 3 210 32.7775371 7 + 95 9.0215169 3 211 80.3444051 7 + 96 9.0680071 3 212 122.9047608 7 + 97 9.0912506 3 213 122.9523695 7 + 98 11.7934016 3 214 197.4032838 7 + 99 11.8718758 3 215 451.5307172 7 + 100 18.0062952 3 216 451.5519115 7 + 101 25.7396105 3 217 484.3313446 7 + 102 25.8042094 3 218 1222.2705017 7 + 103 25.8364530 3 219 1.8301727 8 + 104 27.6998517 3 220 5.0030585 8 + 105 27.7794709 3 221 9.0476698 8 + 106 44.8010456 3 222 9.0825339 8 + 107 78.3139733 3 223 11.8426147 8 + 108 78.3728662 3 224 25.7759669 8 + 109 110.1880302 3 225 25.8243657 8 + 110 230.6362854 3 226 27.7496804 8 + 111 230.6695486 3 227 78.3508004 8 + 112 264.5209683 3 228 230.6570782 8 + 113 385.9029746 3 229 385.9169038 8 + 114 385.9277383 3 230 385.9354776 8 + 115 385.9401214 3 231 688.5609057 8 + 116 632.0533026 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6328948 1 117 688.5685023 3 + 2 -1.0854618 1 118 1546.4377471 3 + 3 -0.5269226 2 119 0.8320035 4 + 4 0.1098564 1 120 2.4047733 4 + 5 0.6030724 1 121 4.5375724 4 + 6 0.8320745 1 122 4.5560682 4 + 7 0.8349111 1 123 5.8523165 4 + 8 2.0857203 1 124 12.3481178 4 + 9 2.4021096 1 125 12.3762160 4 + 10 2.4186225 1 126 13.8164219 4 + 11 4.5217720 1 127 19.8982766 4 + 12 4.5490786 1 128 19.9313116 4 + 13 4.5584122 1 129 19.9479782 4 + 14 5.8522727 1 130 30.9519612 4 + 15 5.8538064 1 131 30.9849301 4 + 16 6.1413053 1 132 32.8739086 4 + 17 12.3239405 1 133 80.4073487 4 + 18 12.3656229 1 134 122.9557338 4 + 19 12.3797618 1 135 122.9801401 4 + 20 13.7977557 1 136 197.4392771 4 + 21 13.8231629 1 137 451.5486286 4 + 22 17.2328992 1 138 451.5610235 4 + 23 19.8758018 1 139 484.3497717 4 + 24 19.9168093 1 140 1222.2785147 4 + 25 19.9417167 1 141 0.0760626 5 + 26 19.9500683 1 142 0.3252405 5 + 27 30.9234036 1 143 1.1039852 5 + 28 30.9725263 1 144 1.8415361 5 + 29 30.9890754 1 145 1.8577951 5 + 30 32.8435775 1 146 2.9664992 5 + 31 32.8842640 1 147 5.0410635 5 + 32 45.6976711 1 148 5.0657083 5 + 33 80.3775612 1 149 7.3738442 5 + 34 80.4173683 1 150 9.0581465 5 + 35 111.9371033 1 151 9.0925394 5 + 36 122.9344444 1 152 9.1100586 5 + 37 122.9709784 1 153 11.8835922 5 + 38 122.9831964 1 154 11.9208885 5 + 39 197.4170600 1 155 18.0777552 5 + 40 197.4467105 1 156 25.7929670 5 + 41 256.1308701 1 157 25.8403314 5 + 42 451.5377920 1 158 25.8643028 5 + 43 451.5563742 1 159 27.7733032 5 + 44 451.5625737 1 160 27.8197585 5 + 45 484.3362735 1 161 44.8427019 5 + 46 484.3542792 1 162 78.3535469 5 + 47 567.6330128 1 163 78.3947745 5 + 48 1222.2719814 1 164 110.2080147 5 + 49 1222.2806945 1 165 230.6499847 5 + 50 1269.3309343 1 166 230.6772199 5 + 51 4066.6233819 1 167 264.5292752 5 + 52 0.2640562 2 168 385.9126085 5 + 53 1.0468492 2 169 385.9343321 5 + 54 1.8514954 2 170 385.9452039 5 + 55 1.8598953 2 171 632.0563551 5 + 56 2.9352549 2 172 688.5551854 5 + 57 5.0561525 2 173 688.5685023 5 + 58 5.0689007 2 174 1546.4377471 5 + 59 7.3767368 2 175 0.8320035 6 + 60 9.0773854 2 176 2.4047733 6 + 61 9.1034641 2 177 4.5375724 6 + 62 9.1122633 2 178 4.5560682 6 + 63 11.9066442 2 179 5.8523165 6 + 64 11.9256737 2 180 12.3481178 6 + 65 18.1067697 2 181 12.3762160 6 + 66 25.8195130 2 182 13.8164219 6 + 67 25.8552915 2 183 19.8982766 6 + 68 25.8673125 2 184 19.9313116 6 + 69 27.8021959 2 185 19.9479782 6 + 70 27.8256456 2 186 30.9519612 6 + 71 44.8815670 2 187 30.9849301 6 + 72 78.3792706 2 188 32.8739086 6 + 73 78.3999533 2 189 80.4073487 6 + 74 110.2428534 2 190 122.9557338 6 + 75 230.6669971 2 191 122.9801401 6 + 76 230.6806300 2 192 197.4392771 6 + 77 264.5540205 2 193 451.5486286 6 + 78 385.9248247 2 194 451.5610235 6 + 79 385.9411262 2 195 484.3497717 6 + 80 385.9465634 2 196 1222.2785147 6 + 81 632.0709913 2 197 0.8349111 7 + 82 688.5635059 2 198 2.4186225 7 + 83 688.5701684 2 199 4.5217720 7 + 84 1546.4447519 2 200 4.5490786 7 + 85 0.0760626 3 201 5.8538064 7 + 86 0.3252405 3 202 12.3239405 7 + 87 1.1039852 3 203 12.3656229 7 + 88 1.8415361 3 204 13.7977557 7 + 89 1.8577951 3 205 19.8758018 7 + 90 2.9664992 3 206 19.9168093 7 + 91 5.0410635 3 207 19.9417167 7 + 92 5.0657083 3 208 30.9234036 7 + 93 7.3738442 3 209 30.9725263 7 + 94 9.0581465 3 210 32.8435775 7 + 95 9.0925394 3 211 80.3775612 7 + 96 9.1100586 3 212 122.9344444 7 + 97 11.8835922 3 213 122.9709784 7 + 98 11.9208885 3 214 197.4170600 7 + 99 18.0777552 3 215 451.5377920 7 + 100 25.7929670 3 216 451.5563742 7 + 101 25.8403314 3 217 484.3362735 7 + 102 25.8643028 3 218 1222.2719814 7 + 103 27.7733032 3 219 1.8514954 8 + 104 27.8197585 3 220 5.0561525 8 + 105 44.8427019 3 221 9.0773854 8 + 106 78.3535469 3 222 9.1034641 8 + 107 78.3947745 3 223 11.9066442 8 + 108 110.2080147 3 224 25.8195130 8 + 109 230.6499847 3 225 25.8552915 8 + 110 230.6772199 3 226 27.8021959 8 + 111 264.5292752 3 227 78.3792706 8 + 112 385.9126085 3 228 230.6669971 8 + 113 385.9343321 3 229 385.9248247 8 + 114 385.9452039 3 230 385.9411262 8 + 115 632.0563551 3 231 688.5635059 8 + 116 688.5551854 3 +------------------------------------------------------------------------ + -20.7058925595793 -1.40432413679383 -0.606515124075615 + -0.702669533056650 -0.702669533020319 0.102873771605396 + 0.572984902497761 0.782457800530022 0.809001009287833 + 2.02831153384512 2.28519554837954 2.34303292225651 + 4.48527140659235 4.52687736599798 4.54073272541433 + 5.71321464648316 5.79023388262684 6.07371002337114 + 12.2593286156278 12.3256731865240 12.3476550246454 + 13.6909630594397 13.7741441475904 17.1798532053185 + 19.8371608780176 19.8891455491356 19.9203474384579 + 19.9307505977559 30.8600570189209 30.9330600794842 + 30.9573303974020 32.7775371435748 32.8529332917168 + 45.6667110482088 80.3444051228298 80.4011715188952 + 111.921834158919 122.904760826963 122.952369497811 + 122.968231927130 197.403283766795 197.439816094332 + 256.123993680858 451.530717189544 451.551911481200 + 451.558976382835 484.331344585747 484.351767994343 + 567.630163407013 1222.27050172140 1222.27993216491 + 1269.32988290669 4066.62309420984 0.258368324052929 + 1.02868613017003 1.83017269112280 1.84542654700458 + 2.90796035831661 5.00305850418035 5.03245979641057 + 7.34764058764779 9.04766978851534 9.08253388009404 + 9.09415634705701 11.8426147175838 11.8815649106712 + 18.0825790943233 25.7759668622427 25.8243656601912 + 25.8404811477203 27.7496803599947 27.7893817903722 + 44.8659335153114 78.3508003659528 78.3802165521191 + 110.234779601055 230.657078200932 230.673704515944 + 264.550490431491 385.916903806745 385.935477630395 + 385.941669308346 632.069649583495 688.560905712206 + 688.568344409784 1546.44431633401 0.243646298472459 + 0.990770640804484 1.81090581979904 1.84164805453315 + 2.84847759134208 4.96560244049571 5.02519172747789 + 7.27378277896228 9.02151685697757 9.06800711752308 + 9.09125060162207 11.7934016185045 11.8718757861426 + 18.0062952338594 25.7396105180500 25.8042094031550 + 25.8364530427894 27.6998517276646 27.7794709429978 + 44.8010455826688 78.3139732841070 78.3728662464944 + 110.188030230036 230.636285352199 230.669548601622 + 264.520968307119 385.902974649020 385.927738315347 + 385.940121370132 632.053302638024 688.551608527306 + 688.566484657972 1546.43677613075 0.802731323740613 + 2.32954370011931 4.50955294263379 4.53726894851243 + 5.77139243098116 12.2981086764602 12.3421649370558 + 13.7534073149994 19.8657502206734 19.9073453583624 + 19.9281496765524 30.9026790342871 30.9512655639333 + 32.8340886176326 80.3869872337706 122.932536474864 + 122.964266650642 197.430686293611 451.543080448354 + 451.557210151378 484.346662870460 1222.27757487882 + 0.243646298477967 0.990770640819969 1.81090581979900 + 1.84164805453425 2.84847759136163 4.96560244049559 + 5.02519172747942 7.27378277897610 9.02151685697757 + 9.06800711752312 9.09125060162422 11.7934016185042 + 11.8718757861433 18.0062952338590 25.7396105180500 + 25.8042094031550 25.8364530427866 27.6998517276644 + 27.7794709429948 44.8010455826665 78.3139732841069 + 78.3728662464888 110.188030230024 230.636285352197 + 230.669548601615 264.520968307118 385.902974649019 + 385.927738315343 385.940121370123 632.053302638029 + 688.551608527304 688.566484657968 1546.43677613071 + 0.802731323738946 2.32954370011995 4.50955294263381 + 4.53726894851460 5.77139243098729 12.2981086764603 + 12.3421649370561 13.7534073150026 19.8657502206734 + 19.9073453583623 19.9281496765523 30.9026790342872 + 30.9512655639294 32.8340886176307 80.3869872337656 + 122.932536474864 122.964266650636 197.430686293605 + 451.543080448351 451.557210151372 484.346662870457 + 1222.27757487882 0.782457800529999 2.28519554837953 + 4.48527140659232 4.52687736599796 5.71321464648315 + 12.2593286156277 12.3256731865240 13.6909630594396 + 19.8371608780174 19.8891455491354 19.9203474384578 + 30.8600570189207 30.9330600794843 32.7775371435751 + 80.3444051228301 122.904760826963 122.952369497811 + 197.403283766795 451.530717189539 451.551911481196 + 484.331344585745 1222.27050172139 1.83017269112279 + 5.00305850418038 9.04766978851528 9.08253388009407 + 11.8426147175837 25.7759668622427 25.8243656601911 + 27.7496803599946 78.3508003659528 230.657078200930 + 385.916903806746 385.935477630392 688.560905712205 + -20.6328948243515 -1.08546176369589 -0.526922566036164 + 0.109856390876051 0.603072408809628 0.832074452229797 + 0.834911050964054 2.08572034866569 2.40210964200239 + 2.41862250245598 4.52177204176228 4.54907859872633 + 4.55841217020472 5.85227272290514 5.85380643868054 + 6.14130527024926 12.3239405459699 12.3656228604076 + 12.3797617679310 13.7977556601824 13.8231628823014 + 17.2328992457403 19.8758017912209 19.9168093197046 + 19.9417167316752 19.9500683255725 30.9234035994622 + 30.9725263130703 30.9890753725900 32.8435774717955 + 32.8842639741003 45.6976710577193 80.3775612352046 + 80.4173682690981 111.937103292774 122.934444448264 + 122.970978387507 122.983196419566 197.417060048875 + 197.446710510218 256.130870070464 451.537792029868 + 451.556374180597 451.562573666313 484.336273482170 + 484.354279195821 567.633012756698 1222.27198136850 + 1222.28069445533 1269.33093428099 4066.62338194648 + 0.264056229656185 1.04684921359770 1.85149537536445 + 1.85989528633083 2.93525494040809 5.05615250090355 + 5.06890068298000 7.37673680688195 9.07738535821548 + 9.10346406455751 9.11226330238148 11.9066441508902 + 11.9256737331327 18.1067696745780 25.8195130127712 + 25.8552914707169 25.8673124638637 27.8021958669188 + 27.8256455512830 44.8815670094608 78.3792705884098 + 78.3999533485863 110.242853361782 230.666997107678 + 230.680629956948 264.554020486349 385.924824746418 + 385.941126216766 385.946563362858 632.070991310696 + 688.563505941703 688.570168405446 1546.44475194171 + 7.606255896711256E-002 0.325240490062566 1.10398522513332 + 1.84153607196029 1.85779509659756 2.96649924577028 + 5.04106354453110 5.06570825099809 7.37384419104919 + 9.05814652914454 9.09253938351432 9.11005856702681 + 11.8835921924572 11.9208884688222 18.0777551829325 + 25.7929669979312 25.8403314019876 25.8643028436978 + 27.7733031660169 27.8197585203681 44.8427018979545 + 78.3535468539657 78.3947744573315 110.208014721155 + 230.649984701840 230.677219925795 264.529275199906 + 385.912608523159 385.934332115907 385.945203921231 + 632.056355112696 688.555185350532 688.568502306512 + 1546.43774711353 0.832003469155301 2.40477330367824 + 4.53757244938959 4.55606815664857 5.85231648364945 + 12.3481177518422 12.3762160313612 13.8164218711427 + 19.8982766036415 19.9313115950639 19.9479781506661 + 30.9519611588123 30.9849301471394 32.8739086033261 + 80.4073487004896 122.955733792014 122.980140064722 + 197.439277055047 451.548628619952 451.561023543671 + 484.349771660600 1222.27851466770 7.606255896670590E-002 + 0.325240490061899 1.10398522513387 1.84153607196026 + 1.85779509660159 2.96649924577086 5.04106354453103 + 5.06570825100057 7.37384419104616 9.05814652914455 + 9.09253938351437 9.11005856703017 11.8835921924571 + 11.9208884688190 18.0777551829157 25.7929669979313 + 25.8403314019876 25.8643028436932 27.7733031660167 + 27.8197585203597 44.8427018979393 78.3535468539658 + 78.3947744573220 110.208014721136 230.649984701839 + 230.677219925787 264.529275199900 385.912608523158 + 385.934332115904 385.945203921221 632.056355112700 + 688.555185350530 688.568502306507 1546.43774711349 + 0.832003469158667 2.40477330368032 4.53757244938963 + 4.55606815665295 5.85231648364733 12.3481177518423 + 12.3762160313605 13.8164218711362 19.8982766036413 + 19.9313115950638 19.9479781506659 30.9519611588125 + 30.9849301471318 32.8739086033173 80.4073487004810 + 122.955733792014 122.980140064713 197.439277055040 + 451.548628619951 451.561023543665 484.349771660595 + 1222.27851466770 0.834911050964027 2.41862250245595 + 4.52177204176226 4.54907859872633 5.85380643868059 + 12.3239405459699 12.3656228604076 13.7977556601823 + 19.8758017912209 19.9168093197045 19.9417167316751 + 30.9234035994620 30.9725263130703 32.8435774717954 + 80.3775612352039 122.934444448264 122.970978387507 + 197.417060048875 451.537792029863 451.556374180592 + 484.336273482166 1222.27198136850 1.85149537536447 + 5.05615250090354 9.07738535821549 9.10346406455754 + 11.9066441508901 25.8195130127711 25.8552914707168 + 27.8021958669187 78.3792705884100 230.666997107676 + 385.924824746420 385.941126216764 688.563505941701 + @CHECKOUT-I, Total execution time (CPU/WALL): 74.46/ 265.64 seconds. +--executable xvtran finished with status 0 in 265.69 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 41397340 + PPPH 3684069 + PPHH 83949 + PHPH 51360 + PHHH 2487 + HHHH 33 + + TOTAL 45219238 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 42884046 + PPPH 2280474 + PPHH 32121 + PHPH 21840 + PHHH 744 + HHHH 13 + + TOTAL 45219238 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 84241998 + PPPH1H 3750006 + PPPH2H 2240979 + PPHH 102222 + PHPH1P 21480 + PHPH2P 52295 + PHHH1P 1096 + PHHH2P 1575 + HHHH 28 + + TOTAL 90411679 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812372743608 a.u. + E2(AA) = -0.039158779057 a.u. + E2(BB) = -0.007135754289 a.u. + E2(AB) = -0.183187391877 a.u. + E2(SINGLE) = -0.004538670851 a.u. + E2(TOT) = -0.229481925224 a.u. + Total MP2 energy = -75.046393339683 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 143 55]-0.01523 [ 4 3 88 55]-0.01523 [ 5 4 143 88]-0.01457 +[ 5 3 143 54] 0.01246 [ 4 3 88 54] 0.01246 [ 5 4 198 11] 0.01218 +[ 4 3 87 55] 0.01131 [ 5 3 142 55] 0.01131 [ 4 3 87 54]-0.01098 +[ 5 3 142 54]-0.01098 [ 5 4 197 8] 0.01093 [ 5 4 143 87] 0.01078 +[ 5 4 142 88] 0.01078 [ 5 3 176 12]-0.01029 [ 4 3 121 12]-0.01029 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 32589 symmetry allowed elements): 0.0805298844. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 175 141] 0.00913 [ 3 2 119 85] 0.00913 [ 3 2 53 5] 0.00878 +[ 3 2 176 141]-0.00845 [ 3 2 120 85]-0.00845 [ 3 2 53 8]-0.00811 +[ 3 2 52 5]-0.00780 [ 3 2 120 86]-0.00621 [ 3 2 176 142]-0.00621 +[ 3 2 52 8] 0.00586 [ 3 2 119 86] 0.00586 [ 3 2 175 142] 0.00586 +[ 3 2 56 8] 0.00566 [ 3 2 56 5]-0.00482 [ 3 2 53 4]-0.00464 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 10281 symmetry allowed elements): 0.0327528734. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 55 53]-0.02469 [ 3 3 54 53] 0.01902 [ 3 3 55 52] 0.01865 +[ 3 3 54 52]-0.01865 [ 5 3 143 53]-0.01818 [ 4 3 88 53]-0.01818 +[ 5 2 11 141]-0.01592 [ 4 2 198 141]-0.01592 [ 5 2 198 85]-0.01592 +[ 4 2 11 85] 0.01592 [ 3 2 176 141]-0.01587 [ 3 2 121 85]-0.01587 +[ 3 2 175 141] 0.01559 [ 3 2 120 85] 0.01559 [ 5 2 8 141] 0.01481 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 102222 symmetry allowed elements): 0.1549903190. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 34.80/ 35.89 seconds. +--executable xintprc finished with status 0 in 36.10 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.234082910327 a.u. + The total correlation energy is -0.243511504372 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.79825715E-02. + Largest element of DIIS residual : -0.79825715E-02. + The total correlation energy is -0.246071511496 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.35264072E-02. + Largest element of DIIS residual : -0.21126556E-02. + The total correlation energy is -0.246786588718 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.13303815E-02. + Largest element of DIIS residual : -0.84452971E-03. + The total correlation energy is -0.246969443555 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.57269639E-03. + Largest element of DIIS residual : -0.35876244E-03. + The total correlation energy is -0.246984624944 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.23280026E-03. + Largest element of DIIS residual : -0.15314272E-03. + The total correlation energy is -0.246990968206 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.79365885E-04. + Largest element of DIIS residual : 0.49310560E-04. + The total correlation energy is -0.246993421083 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.23488667E-04. + Largest element of DIIS residual : -0.13515424E-04. + The total correlation energy is -0.246994125827 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.47343570E-05. + Largest element of DIIS residual : -0.21068046E-05. + The total correlation energy is -0.246994297617 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.10558217E-05. + Largest element of DIIS residual : 0.75866551E-06. + The total correlation energy is -0.246994263658 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.40415135E-06. + Largest element of DIIS residual : 0.30541149E-06. + The total correlation energy is -0.246994250744 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.12763079E-06. + Largest element of DIIS residual : 0.82572244E-07. + The total correlation energy is -0.246994245021 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.40116192E-07. + Largest element of DIIS residual : 0.22628037E-07. + The total correlation energy is -0.246994243208 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.14432542E-07. + Largest element of DIIS residual : -0.92879577E-08. + The total correlation energy is -0.246994243303 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.50921269E-08. + Largest element of DIIS residual : -0.41747538E-08. + The total correlation energy is -0.246994243426 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.28734435E-08. + Largest element of DIIS residual : -0.18909457E-08. + The total correlation energy is -0.246994243596 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.12620056E-08. + Largest element of DIIS residual : -0.61032752E-09. + The total correlation energy is -0.246994243669 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.37872216E-09. + Largest element of DIIS residual : 0.22834491E-09. + The total correlation energy is -0.246994243688 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : 0.92186064E-10. + Largest element of DIIS residual : 0.10218105E-09. + Amplitude equations converged in 18iterations. + The total correlation energy is -0.246994243690 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 12 ]-0.01518 [ 2 9 ] 0.01439 [ 3 55 ]-0.01246 +[ 2 7 ] 0.01232 [ 3 54 ] 0.01104 [ 2 10 ]-0.00902 +[ 2 6 ]-0.00760 [ 3 58 ] 0.00680 [ 2 17 ]-0.00661 +[ 5 142 ]-0.00513 [ 4 87 ]-0.00513 [ 3 57 ]-0.00500 +[ 3 60 ] 0.00416 [ 5 146 ] 0.00389 [ 4 91 ] 0.00389 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 195 symmetry allowed elements): 0.0353330570. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 143 55]-0.01523 [ 4 3 88 55]-0.01523 [ 5 4 143 88]-0.01513 +[ 5 3 143 54] 0.01202 [ 4 3 88 54] 0.01202 [ 5 4 198 11] 0.01187 +[ 4 3 87 55] 0.01142 [ 5 3 142 55] 0.01142 [ 5 4 143 87] 0.01122 +[ 5 4 142 88] 0.01122 [ 5 3 176 12]-0.01074 [ 4 3 121 12]-0.01074 +[ 5 4 197 8] 0.01035 [ 5 3 142 54]-0.01030 [ 4 3 87 54]-0.01030 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 32589 symmetry allowed elements): 0.0810050303. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 3 52 ]-0.02561 [ 2 5 ]-0.01658 [ 2 4 ] 0.01403 +[ 2 6 ]-0.01348 [ 2 9 ] 0.01272 [ 3 53 ] 0.01098 +[ 2 14 ] 0.00546 [ 2 8 ] 0.00526 [ 3 55 ] 0.00451 +[ 3 58 ]-0.00338 [ 3 59 ]-0.00268 [ 3 56 ] 0.00196 +[ 3 64 ] 0.00137 [ 2 21 ] 0.00109 [ 2 22 ]-0.00069 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 129 symmetry allowed elements): 0.0411999764. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 175 141] 0.01108 [ 3 2 119 85] 0.01108 [ 3 2 176 141]-0.00889 +[ 3 2 120 85]-0.00889 [ 3 2 53 5] 0.00749 [ 3 2 119 86] 0.00722 +[ 3 2 175 142] 0.00722 [ 3 2 52 5]-0.00700 [ 3 2 53 8]-0.00657 +[ 3 2 120 86]-0.00645 [ 3 2 176 142]-0.00645 [ 3 2 52 8] 0.00488 +[ 3 2 56 8] 0.00476 [ 3 2 52 4] 0.00434 [ 3 2 53 4]-0.00415 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 10281 symmetry allowed elements): 0.0330837989. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 55 53]-0.02768 [ 3 3 55 52] 0.02212 [ 3 3 54 53] 0.02097 +[ 3 3 54 52]-0.01993 [ 5 3 143 53]-0.01951 [ 4 3 88 53]-0.01951 +[ 4 2 198 141]-0.01908 [ 5 2 11 141]-0.01908 [ 4 2 11 85] 0.01908 +[ 5 2 198 85]-0.01908 [ 5 2 8 141] 0.01894 [ 5 2 197 85] 0.01894 +[ 4 2 197 141] 0.01894 [ 4 2 8 85]-0.01894 [ 3 2 176 141]-0.01853 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 102222 symmetry allowed elements): 0.1780009778. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.234082910327 -75.046455653934 DIIS + 1 -0.243511504372 -75.055884247979 DIIS + 2 -0.246071511496 -75.058444255104 DIIS + 3 -0.246786588718 -75.059159332326 DIIS + 4 -0.246969443555 -75.059342187163 DIIS + 5 -0.246984624944 -75.059357368552 DIIS + 6 -0.246990968206 -75.059363711813 DIIS + 7 -0.246993421083 -75.059366164690 DIIS + 8 -0.246994125827 -75.059366869435 DIIS + 9 -0.246994297617 -75.059367041224 DIIS + 10 -0.246994263658 -75.059367007266 DIIS + 11 -0.246994250744 -75.059366994352 DIIS + 12 -0.246994245021 -75.059366988629 DIIS + 13 -0.246994243208 -75.059366986816 DIIS + 14 -0.246994243303 -75.059366986911 DIIS + 15 -0.246994243426 -75.059366987034 DIIS + 16 -0.246994243596 -75.059366987203 DIIS + 17 -0.246994243669 -75.059366987277 DIIS + 18 -0.246994243690 -75.059366987297 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000028619516811 + @TRPS2-I, E4ST B 0.000008457718041 + E(CCSD) = -75.059366987297 + E(CCSD(T)) = -75.063891862565 + @CHECKOUT-I, Total execution time (CPU/WALL): 174.91/ 45.55 seconds. +--executable xvcc finished with status 0 in 45.62 seconds (walltime). + The final electronic energy is -75.063891862564901 a.u. + This computation required 561.71 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 03:58:33 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/AE/aCVDZ-EMSL_CCSDT.txt b/O/NR/CFOUR-CFOUR/AE/aCVDZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..02e857e --- /dev/null +++ b/O/NR/CFOUR-CFOUR/AE/aCVDZ-EMSL_CCSDT.txt @@ -0,0 +1,1025 @@ +Starting run at: Mon Mar 18 12:01:53 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1054 + Mon Mar 18 12:01:53 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 27 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.19/ 2.85 seconds. +--executable xjoda finished with status 0 in 2.89 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 8.21500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.0560000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 634 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 2993 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2170 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 3304 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 9101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.43 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.45 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.49 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 27 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 9 + 2 4 + 3 4 + 4 2 + 5 4 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 70036 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -71.228685994142907 0.4854746730D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -71.422816370417550 0.4152347302D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -74.141377943401551 0.1709963309D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -73.937861152339920 0.1440952778D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.666685339098052 0.9305550900D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.783093724694197 0.4377211546D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.789765113060653 0.7249283330D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.790551146075359 0.5640388301D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.791026737452540 0.2363574017D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.791028845979781 0.2003367060D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.791028972394827 0.3618183748D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.791028973011592 0.2336129408D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.791028973011976 0.6142398818D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.791028973011862 0.2710069243D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.791028973011890 0.4361844663D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.791028973011947 0.1807913819D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000000 + E(ROHF)= -74.791028973011919 0.1947397799D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7171150204 -563.7413597623 Ag Ag (1) + 2 2 -1.4089869011 -38.3404827713 Ag Ag (1) + 3 14 -0.7029405795 -19.1279856157 u B3u (3) + 4 20 -0.7029405795 -19.1279856157 u B1u (5) + 5 10 -0.6066197326 -16.5069621224 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 0.1801739948 4.9027836510 Ag Ag (1) + 7 15 0.1839812022 5.0063830313 u B3u (3) + 8 21 0.1839812022 5.0063830313 u B1u (5) + 9 11 0.1969631580 5.3596400091 Au B2u (2) + 10 26 0.9164387516 24.9375662327 g B2g (7) + 11 4 0.9164387516 24.9375662327 g Ag (1) + 12 18 0.9435225985 25.6745551744 g B1g (4) + 13 24 0.9435225985 25.6745551744 g B3g (6) + 14 5 0.9519415762 25.9036472040 Ag Ag (1) + 15 22 1.2429836617 33.8233049774 u B1u (5) + 16 16 1.2429836617 33.8233049774 u B3u (3) + 17 12 1.3043699491 35.4937107807 Au B2u (2) + 18 6 1.6328819632 44.4329771477 Ag Ag (1) + 19 7 3.3889102967 92.2169373917 g Ag (1) + 20 27 3.3889102967 92.2169373917 g B2g (7) + 21 19 3.4498882344 93.8762314330 g B1g (4) + 22 25 3.4498882344 93.8762314330 g B3g (6) + 23 8 3.4704818149 94.4366112474 Ag Ag (1) + 24 9 34.1341036222 928.8361806787 Ag Ag (1) + 25 23 39.1147843030 1064.3673922772 u B1u (5) + 26 17 39.1147843030 1064.3673922772 u B3u (3) + 27 13 39.1542772922 1065.4420511475 Au B2u (2) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6444513513 -561.7640808035 Ag Ag (1) + 2 2 -1.0915592306 -29.7028367281 Ag Ag (1) + 3 10 -0.5266509372 -14.3309005700 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 20 0.0643147113 1.7500922662 u B1u (5) + 5 14 0.0643147113 1.7500922662 u B3u (3) + 6 3 0.1976911054 5.3794484649 Ag Ag (1) + 7 11 0.2017796138 5.4907024342 Au B2u (2) + 8 15 0.2666264862 7.2552755398 u B3u (3) + 9 21 0.2666264862 7.2552755398 u B1u (5) + 10 4 0.9863043889 26.8387068742 Ag Ag (1) + 11 18 0.9882135487 26.8906577560 g B1g (4) + 12 24 0.9882135487 26.8906577560 g B3g (6) + 13 26 0.9943938189 27.0588314564 g B2g (7) + 14 5 0.9943938189 27.0588314564 g Ag (1) + 15 12 1.3373459256 36.3910327209 Au B2u (2) + 16 16 1.4357704914 39.0693013160 u B3u (3) + 17 22 1.4357704914 39.0693013160 u B1u (5) + 18 6 1.7182748590 46.7566359743 Ag Ag (1) + 19 7 3.5533498940 96.6915663186 Ag Ag (1) + 20 19 3.5598485866 96.8684047364 g B1g (4) + 21 25 3.5598485866 96.8684047364 g B3g (6) + 22 8 3.5799311547 97.4148791968 g Ag (1) + 23 27 3.5799311547 97.4148791968 g B2g (7) + 24 9 34.1844978551 930.2074774722 Ag Ag (1) + 25 13 39.1692738422 1065.8501280197 Au B2u (2) + 26 23 39.1846044320 1066.2672945759 u B1u (5) + 27 17 39.1846044320 1066.2672945759 u B3u (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.11/ 0.47 seconds. +--executable xvscf finished with status 0 in 0.51 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 634 AO integrals were read. + 1218 MO integrals (Spin case AAAA) were written to HF2AA. + 1218 MO integrals (Spin case BBBB) were written to HF2BB. + 2352 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2170 AO integrals were read. + 2352 MO integrals (Spin case AAAA) were written to HF2AA. + 2352 MO integrals (Spin case BBBB) were written to HF2BB. + 4704 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 2993 AO integrals were read. + 3273 MO integrals (Spin case AAAA) were written to HF2AA. + 3273 MO integrals (Spin case BBBB) were written to HF2BB. + 6252 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 3304 AO integrals were read. + 3384 MO integrals (Spin case AAAA) were written to HF2AA. + 3384 MO integrals (Spin case BBBB) were written to HF2BB. + 6768 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7171150 1 15 39.1542773 2 + 2 -1.4089869 1 16 0.1839812 3 + 3 -0.6066197 2 17 1.2429837 3 + 4 -0.7029406 3 18 39.1147843 3 + 5 -0.7029406 5 19 0.9435226 4 + 6 0.1801740 1 20 3.4498882 4 + 7 0.9164388 1 21 0.1839812 5 + 8 0.9519416 1 22 1.2429837 5 + 9 1.6328820 1 23 39.1147843 5 + 10 3.3889103 1 24 0.9435226 6 + 11 3.4704818 1 25 3.4498882 6 + 12 34.1341036 1 26 0.9164388 7 + 13 0.1969632 2 27 3.3889103 7 + 14 1.3043699 2 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6444514 1 15 0.2666265 3 + 2 -1.0915592 1 16 1.4357705 3 + 3 -0.5266509 2 17 39.1846044 3 + 4 0.1976911 1 18 0.9882135 4 + 5 0.9863044 1 19 3.5598486 4 + 6 0.9943938 1 20 0.0643147 5 + 7 1.7182749 1 21 0.2666265 5 + 8 3.5533499 1 22 1.4357705 5 + 9 3.5799312 1 23 39.1846044 5 + 10 34.1844979 1 24 0.9882135 6 + 11 0.2017796 2 25 3.5598486 6 + 12 1.3373459 2 26 0.9943938 7 + 13 39.1692738 2 27 3.5799312 7 + 14 0.0643147 3 +------------------------------------------------------------------------ + -20.7171150204093 -1.40898690109744 -0.606619732621201 + -0.702940579483122 -0.702940579483122 0.180173994790545 + 0.916438751609081 0.951941576185903 1.63288196320362 + 3.38891029670102 3.47048181487759 34.1341036221871 + 0.196963158040201 1.30436994910928 39.1542772921838 + 0.183981202195004 1.24298366166044 39.1147843030003 + 0.943522598500422 3.44988823438540 0.183981202195005 + 1.24298366166043 39.1147843030003 0.943522598500423 + 3.44988823438541 0.916438751609080 3.38891029670104 + -20.6444513513239 -1.09155923061655 -0.526650937194682 + 0.197691105440395 0.986304388851930 0.994393818889076 + 1.71827485897986 3.55334989395021 3.57993115472228 + 34.1844978551214 0.201779613828021 1.33734592563409 + 39.1692738422011 6.431471125476557E-002 0.266626486170168 + 1.43577049140217 39.1846044319780 0.988213548744106 + 3.55984858661874 6.431471125476507E-002 0.266626486170170 + 1.43577049140219 39.1846044319779 0.988213548744107 + 3.55984858661875 0.994393818889075 3.57993115472229 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 5.87 seconds. +--executable xvtran finished with status 0 in 5.90 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 4528 + PPPH 3866 + PPHH 921 + PHPH 609 + PHHH 270 + HHHH 33 + + TOTAL 10227 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6303 + PPPH 3052 + PPHH 439 + PHPH 326 + PHHH 94 + HHHH 13 + + TOTAL 10227 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 10392 + PPPH1H 4578 + PPPH2H 2600 + PPHH 1164 + PHPH1P 286 + PHPH2P 714 + PHHH1P 126 + PHHH2P 188 + HHHH 28 + + TOTAL 20076 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.791028973012 a.u. + E2(AA) = -0.027413646796 a.u. + E2(BB) = -0.004708996922 a.u. + E2(AB) = -0.118957176299 a.u. + E2(SINGLE) = -0.003910295768 a.u. + E2(TOT) = -0.151079820017 a.u. + Total MP2 energy = -74.946019088797 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 22 14]-0.02401 [ 4 3 17 14]-0.02401 [ 5 4 22 17]-0.02365 +[ 5 4 26 7] 0.01436 [ 3 2 14 9]-0.01365 [ 5 3 22 13]-0.01358 +[ 4 3 17 13]-0.01358 [ 5 2 22 9]-0.01336 [ 4 2 17 9]-0.01336 +[ 4 3 19 8] 0.01284 [ 5 3 24 8] 0.01284 [ 5 4 27 10] 0.01240 +[ 5 3 21 14]-0.01176 [ 4 3 16 14]-0.01176 [ 5 4 22 16]-0.01157 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 312 symmetry allowed elements): 0.0771319891. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 12 7]-0.01454 [ 3 2 24 20] 0.00970 [ 3 2 18 14] 0.00970 +[ 3 2 12 4] 0.00843 [ 3 2 18 15] 0.00784 [ 3 2 24 21] 0.00784 +[ 3 2 11 7]-0.00782 [ 3 2 25 20]-0.00696 [ 3 2 19 14]-0.00696 +[ 3 2 11 4] 0.00649 [ 3 2 19 15]-0.00638 [ 3 2 25 21]-0.00638 +[ 3 2 19 16]-0.00357 [ 3 2 25 22]-0.00357 [ 3 2 12 8] 0.00290 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 113 symmetry allowed elements): 0.0307820958. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 14 12]-0.03754 [ 5 3 22 12]-0.02855 [ 4 3 17 12]-0.02855 +[ 3 2 14 7]-0.02264 [ 5 2 22 7]-0.02227 [ 4 2 17 7]-0.02227 +[ 2 3 9 12]-0.02164 [ 3 3 13 12]-0.01939 [ 3 3 14 11]-0.01906 +[ 3 3 8 5]-0.01737 [ 3 2 24 20] 0.01686 [ 3 2 19 14] 0.01686 +[ 2 2 9 7]-0.01683 [ 3 3 13 11]-0.01663 [ 5 2 7 20] 0.01615 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1164 symmetry allowed elements): 0.1431746579. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.35/ 18.11 seconds. +--executable xintprc finished with status 0 in 18.16 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.155046713575 a.u. + transposing abij + The total correlation energy is -0.170782296409 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.14775333E-01. + Largest element of DIIS residual : -0.14775333E-01. + transposing abij + The total correlation energy is -0.173790250128 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.59915027E-02. + Largest element of DIIS residual : -0.22408696E-02. + transposing abij + The total correlation energy is -0.175010545767 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.21709457E-02. + Largest element of DIIS residual : -0.12015878E-02. + transposing abij + The total correlation energy is -0.175272948000 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.89636602E-03. + Largest element of DIIS residual : -0.68508434E-03. + transposing abij + The total correlation energy is -0.175301078198 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50026375E-03. + Largest element of DIIS residual : -0.23669174E-03. + transposing abij + The total correlation energy is -0.175333162204 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.15477941E-03. + Largest element of DIIS residual : 0.70196749E-04. + transposing abij + The total correlation energy is -0.175338755975 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.36495673E-04. + Largest element of DIIS residual : -0.13708669E-04. + transposing abij + The total correlation energy is -0.175343845551 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.73148439E-05. + Largest element of DIIS residual : 0.64428114E-05. + transposing abij + The total correlation energy is -0.175343892460 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.42009247E-05. + Largest element of DIIS residual : 0.22908678E-05. + transposing abij + The total correlation energy is -0.175343902861 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.17900388E-05. + Largest element of DIIS residual : -0.81616082E-06. + transposing abij + The total correlation energy is -0.175343765566 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.45678314E-06. + Largest element of DIIS residual : -0.26951587E-06. + transposing abij + The total correlation energy is -0.175343803189 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.22874490E-06. + Largest element of DIIS residual : -0.19032083E-06. + transposing abij + The total correlation energy is -0.175343816596 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.64946169E-07. + Largest element of DIIS residual : -0.34014971E-07. + transposing abij + The total correlation energy is -0.175343825605 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.23259726E-07. + Largest element of DIIS residual : -0.11751013E-07. + transposing abij + The total correlation energy is -0.175343828584 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.92727298E-08. + Largest element of DIIS residual : 0.26610871E-08. + transposing abij + The total correlation energy is -0.175343829455 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.42975561E-08. + Largest element of DIIS residual : -0.18281824E-08. + transposing abij + The total correlation energy is -0.175343830069 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.13876969E-08. + Largest element of DIIS residual : 0.49473324E-09. + transposing abij + The total correlation energy is -0.175343830071 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.29759013E-08. + Largest element of DIIS residual : -0.38757046E-09. + transposing abij + The total correlation energy is -0.175343830282 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.32857764E-09. + Largest element of DIIS residual : -0.22044902E-09. + transposing abij + The total correlation energy is -0.175343830317 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.59444221E-09. + Largest element of DIIS residual : 0.86837140E-10. + transposing abij + The total correlation energy is -0.175343830381 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : 0.15076051E-09. + Largest element of DIIS residual : -0.29552221E-10. + transposing abij + The total correlation energy is -0.175343830375 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.23585449E-09. + Largest element of DIIS residual : -0.15760951E-10. + transposing abij + The total correlation energy is -0.175343830390 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.58009434E-10. + Largest element of DIIS residual : 0.74132168E-11. + Amplitude equations converged in 23iterations. + The total correlation energy is -0.175343830395 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.01618 [ 2 11 ]-0.01388 [ 2 9 ] 0.01355 +[ 3 14 ] 0.00992 [ 2 6 ]-0.00978 [ 4 16 ]-0.00868 +[ 5 21 ]-0.00868 [ 3 13 ] 0.00391 [ 1 9 ] 0.00119 +[ 1 11 ]-0.00058 [ 4 17 ]-0.00044 [ 5 22 ]-0.00044 +[ 1 6 ]-0.00042 [ 1 12 ]-0.00041 [ 1 8 ]-0.00017 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 23 symmetry allowed elements): 0.0316299308. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 4 22 17]-0.02506 [ 4 3 17 14]-0.02473 [ 5 3 22 14]-0.02473 +[ 5 4 26 7] 0.01461 [ 4 3 19 8] 0.01425 [ 5 3 24 8] 0.01425 +[ 5 3 22 13]-0.01423 [ 4 3 17 13]-0.01423 [ 5 2 22 9]-0.01386 +[ 4 2 17 9]-0.01386 [ 3 2 14 9]-0.01376 [ 5 4 22 16]-0.01297 +[ 5 4 21 17]-0.01297 [ 4 3 16 14]-0.01291 [ 5 3 21 14]-0.01291 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 312 symmetry allowed elements): 0.0810089720. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 3 11 ]-0.03803 [ 2 4 ] 0.02305 [ 3 12 ]-0.01478 +[ 2 5 ] 0.01443 [ 2 7 ]-0.01119 [ 2 8 ] 0.01087 +[ 1 7 ]-0.00074 [ 1 8 ] 0.00053 [ 2 10 ]-0.00043 +[ 1 10 ] 0.00037 [ 3 13 ]-0.00035 [ 1 4 ] 0.00026 +[ 1 5 ] 0.00017 [ 2 6 ]-0.00000 [ 2 9 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 17 symmetry allowed elements): 0.0514697477. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 24 20] 0.01244 [ 3 2 18 14] 0.01244 [ 3 2 12 7]-0.01216 +[ 3 2 18 15] 0.00988 [ 3 2 24 21] 0.00988 [ 3 2 12 4] 0.00777 +[ 3 2 11 4] 0.00743 [ 3 2 11 7]-0.00715 [ 3 2 25 20]-0.00696 +[ 3 2 19 14]-0.00696 [ 3 2 19 15]-0.00633 [ 3 2 25 21]-0.00633 +[ 3 2 19 16]-0.00352 [ 3 2 25 22]-0.00352 [ 3 2 11 5] 0.00292 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 113 symmetry allowed elements): 0.0328124682. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 14 12]-0.04352 [ 4 3 17 12]-0.03128 [ 5 3 22 12]-0.03128 +[ 3 3 14 11]-0.02574 [ 2 3 9 12]-0.02448 [ 3 2 14 7]-0.02420 +[ 5 2 22 7]-0.02383 [ 4 2 17 7]-0.02383 [ 3 3 13 12]-0.02358 +[ 5 2 7 20] 0.02248 [ 4 2 26 20] 0.02248 [ 5 2 26 14] 0.02248 +[ 4 2 7 14]-0.02248 [ 3 2 24 20] 0.02176 [ 3 2 19 14] 0.02176 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1164 symmetry allowed elements): 0.1789811787. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.155046713575 -74.946075686587 DIIS + 1 -0.170782296409 -74.961811269421 DIIS + 2 -0.173790250128 -74.964819223140 DIIS + 3 -0.175010545767 -74.966039518779 DIIS + 4 -0.175272948000 -74.966301921012 DIIS + 5 -0.175301078198 -74.966330051210 DIIS + 6 -0.175333162204 -74.966362135216 DIIS + 7 -0.175338755975 -74.966367728987 DIIS + 8 -0.175343845551 -74.966372818563 DIIS + 9 -0.175343892460 -74.966372865472 DIIS + 10 -0.175343902861 -74.966372875873 DIIS + 11 -0.175343765566 -74.966372738578 DIIS + 12 -0.175343803189 -74.966372776201 DIIS + 13 -0.175343816596 -74.966372789608 DIIS + 14 -0.175343825605 -74.966372798617 DIIS + 15 -0.175343828584 -74.966372801596 DIIS + 16 -0.175343829455 -74.966372802467 DIIS + 17 -0.175343830069 -74.966372803081 DIIS + 18 -0.175343830071 -74.966372803083 DIIS + 19 -0.175343830282 -74.966372803294 DIIS + 20 -0.175343830317 -74.966372803329 DIIS + 21 -0.175343830381 -74.966372803392 DIIS + 22 -0.175343830375 -74.966372803387 DIIS + 23 -0.175343830395 -74.966372803407 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.79102897301192 a.u. + The correlation energy is -0.17534383039543 a.u. + The total energy is -74.96637280340735 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.87/ 2.00 seconds. +--executable xvcc finished with status 0 in 2.04 seconds (walltime). + The final electronic energy is -74.966372803407353 a.u. + This computation required 30.09 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 18 12:02:23 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/AE/aCVDZ-EMSL_CCSDpT.txt b/O/NR/CFOUR-CFOUR/AE/aCVDZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..174bed8 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/AE/aCVDZ-EMSL_CCSDpT.txt @@ -0,0 +1,983 @@ +Starting run at: Mon Mar 18 11:51:29 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra721 + Mon Mar 18 11:51:30 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 27 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.17/ 0.86 seconds. +--executable xjoda finished with status 0 in 0.95 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 8.21500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.0560000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 634 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 2993 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2170 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 3304 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 9101. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.03 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.06 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.13 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 27 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 9 + 2 4 + 3 4 + 4 2 + 5 4 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 70036 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -71.228685994142907 0.4854746730D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -71.422816370417550 0.4152347302D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -74.141377943401551 0.1709963309D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -73.937861152339920 0.1440952778D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.666685339098052 0.9305550900D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.783093724694197 0.4377211546D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.789765113060653 0.7249283330D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.790551146075359 0.5640388301D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.791026737452540 0.2363574017D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.791028845979781 0.2003367060D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.791028972394827 0.3618183748D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.791028973011592 0.2336129408D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.791028973011976 0.6142398818D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.791028973011862 0.2710069243D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.791028973011890 0.4361844663D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.791028973011947 0.1807913819D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000000 + E(ROHF)= -74.791028973011919 0.1947397799D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 1 + @PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7171150204 -563.7413597623 Ag Ag (1) + 2 2 -1.4089869011 -38.3404827713 Ag Ag (1) + 3 14 -0.7029405795 -19.1279856157 u B3u (3) + 4 20 -0.7029405795 -19.1279856157 u B1u (5) + 5 10 -0.6066197326 -16.5069621224 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 0.1801739948 4.9027836510 Ag Ag (1) + 7 15 0.1839812022 5.0063830313 u B3u (3) + 8 21 0.1839812022 5.0063830313 u B1u (5) + 9 11 0.1969631580 5.3596400091 Au B2u (2) + 10 26 0.9164387516 24.9375662327 g B2g (7) + 11 4 0.9164387516 24.9375662327 g Ag (1) + 12 18 0.9435225985 25.6745551744 g B1g (4) + 13 24 0.9435225985 25.6745551744 g B3g (6) + 14 5 0.9519415762 25.9036472040 Ag Ag (1) + 15 22 1.2429836617 33.8233049774 u B1u (5) + 16 16 1.2429836617 33.8233049774 u B3u (3) + 17 12 1.3043699491 35.4937107807 Au B2u (2) + 18 6 1.6328819632 44.4329771477 Ag Ag (1) + 19 7 3.3889102967 92.2169373917 g Ag (1) + 20 27 3.3889102967 92.2169373917 g B2g (7) + 21 19 3.4498882344 93.8762314330 g B1g (4) + 22 25 3.4498882344 93.8762314330 g B3g (6) + 23 8 3.4704818149 94.4366112474 Ag Ag (1) + 24 9 34.1341036222 928.8361806787 Ag Ag (1) + 25 23 39.1147843030 1064.3673922772 u B1u (5) + 26 17 39.1147843030 1064.3673922772 u B3u (3) + 27 13 39.1542772922 1065.4420511475 Au B2u (2) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6444513513 -561.7640808035 Ag Ag (1) + 2 2 -1.0915592306 -29.7028367281 Ag Ag (1) + 3 10 -0.5266509372 -14.3309005700 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 20 0.0643147113 1.7500922662 u B1u (5) + 5 14 0.0643147113 1.7500922662 u B3u (3) + 6 3 0.1976911054 5.3794484649 Ag Ag (1) + 7 11 0.2017796138 5.4907024342 Au B2u (2) + 8 15 0.2666264862 7.2552755398 u B3u (3) + 9 21 0.2666264862 7.2552755398 u B1u (5) + 10 4 0.9863043889 26.8387068742 Ag Ag (1) + 11 18 0.9882135487 26.8906577560 g B1g (4) + 12 24 0.9882135487 26.8906577560 g B3g (6) + 13 26 0.9943938189 27.0588314564 g B2g (7) + 14 5 0.9943938189 27.0588314564 g Ag (1) + 15 12 1.3373459256 36.3910327209 Au B2u (2) + 16 16 1.4357704914 39.0693013160 u B3u (3) + 17 22 1.4357704914 39.0693013160 u B1u (5) + 18 6 1.7182748590 46.7566359743 Ag Ag (1) + 19 7 3.5533498940 96.6915663186 Ag Ag (1) + 20 19 3.5598485866 96.8684047364 g B1g (4) + 21 25 3.5598485866 96.8684047364 g B3g (6) + 22 8 3.5799311547 97.4148791968 g Ag (1) + 23 27 3.5799311547 97.4148791968 g B2g (7) + 24 9 34.1844978551 930.2074774722 Ag Ag (1) + 25 13 39.1692738422 1065.8501280197 Au B2u (2) + 26 23 39.1846044320 1066.2672945759 u B1u (5) + 27 17 39.1846044320 1066.2672945759 u B3u (3) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 0.15 seconds. +--executable xvscf finished with status 0 in 0.23 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 634 AO integrals were read. + 1218 MO integrals (Spin case AAAA) were written to HF2AA. + 1218 MO integrals (Spin case BBBB) were written to HF2BB. + 2352 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2170 AO integrals were read. + 2352 MO integrals (Spin case AAAA) were written to HF2AA. + 2352 MO integrals (Spin case BBBB) were written to HF2BB. + 4704 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 2993 AO integrals were read. + 3273 MO integrals (Spin case AAAA) were written to HF2AA. + 3273 MO integrals (Spin case BBBB) were written to HF2BB. + 6252 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 3304 AO integrals were read. + 3384 MO integrals (Spin case AAAA) were written to HF2AA. + 3384 MO integrals (Spin case BBBB) were written to HF2BB. + 6768 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7171150 1 15 39.1542773 2 + 2 -1.4089869 1 16 0.1839812 3 + 3 -0.6066197 2 17 1.2429837 3 + 4 -0.7029406 3 18 39.1147843 3 + 5 -0.7029406 5 19 0.9435226 4 + 6 0.1801740 1 20 3.4498882 4 + 7 0.9164388 1 21 0.1839812 5 + 8 0.9519416 1 22 1.2429837 5 + 9 1.6328820 1 23 39.1147843 5 + 10 3.3889103 1 24 0.9435226 6 + 11 3.4704818 1 25 3.4498882 6 + 12 34.1341036 1 26 0.9164388 7 + 13 0.1969632 2 27 3.3889103 7 + 14 1.3043699 2 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6444514 1 15 0.2666265 3 + 2 -1.0915592 1 16 1.4357705 3 + 3 -0.5266509 2 17 39.1846044 3 + 4 0.1976911 1 18 0.9882135 4 + 5 0.9863044 1 19 3.5598486 4 + 6 0.9943938 1 20 0.0643147 5 + 7 1.7182749 1 21 0.2666265 5 + 8 3.5533499 1 22 1.4357705 5 + 9 3.5799312 1 23 39.1846044 5 + 10 34.1844979 1 24 0.9882135 6 + 11 0.2017796 2 25 3.5598486 6 + 12 1.3373459 2 26 0.9943938 7 + 13 39.1692738 2 27 3.5799312 7 + 14 0.0643147 3 +------------------------------------------------------------------------ + -20.7171150204093 -1.40898690109744 -0.606619732621201 + -0.702940579483122 -0.702940579483122 0.180173994790545 + 0.916438751609081 0.951941576185903 1.63288196320362 + 3.38891029670102 3.47048181487759 34.1341036221871 + 0.196963158040201 1.30436994910928 39.1542772921838 + 0.183981202195004 1.24298366166044 39.1147843030003 + 0.943522598500422 3.44988823438540 0.183981202195005 + 1.24298366166043 39.1147843030003 0.943522598500423 + 3.44988823438541 0.916438751609080 3.38891029670104 + -20.6444513513239 -1.09155923061655 -0.526650937194682 + 0.197691105440395 0.986304388851930 0.994393818889076 + 1.71827485897986 3.55334989395021 3.57993115472228 + 34.1844978551214 0.201779613828021 1.33734592563409 + 39.1692738422011 6.431471125476557E-002 0.266626486170168 + 1.43577049140217 39.1846044319780 0.988213548744106 + 3.55984858661874 6.431471125476507E-002 0.266626486170170 + 1.43577049140219 39.1846044319779 0.988213548744107 + 3.55984858661875 0.994393818889075 3.57993115472229 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.72 seconds. +--executable xvtran finished with status 0 in 0.80 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 4528 + PPPH 3866 + PPHH 921 + PHPH 609 + PHHH 270 + HHHH 33 + + TOTAL 10227 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 6303 + PPPH 3052 + PPHH 439 + PHPH 326 + PHHH 94 + HHHH 13 + + TOTAL 10227 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 10392 + PPPH1H 4578 + PPPH2H 2600 + PPHH 1164 + PHPH1P 286 + PHPH2P 714 + PHHH1P 126 + PHHH2P 188 + HHHH 28 + + TOTAL 20076 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.791028973012 a.u. + E2(AA) = -0.027413646796 a.u. + E2(BB) = -0.004708996922 a.u. + E2(AB) = -0.118957176299 a.u. + E2(SINGLE) = -0.003910295768 a.u. + E2(TOT) = -0.151079820017 a.u. + Total MP2 energy = -74.946019088797 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 22 14]-0.02401 [ 4 3 17 14]-0.02401 [ 5 4 22 17]-0.02365 +[ 5 4 26 7] 0.01436 [ 3 2 14 9]-0.01365 [ 5 3 22 13]-0.01358 +[ 4 3 17 13]-0.01358 [ 5 2 22 9]-0.01336 [ 4 2 17 9]-0.01336 +[ 4 3 19 8] 0.01284 [ 5 3 24 8] 0.01284 [ 5 4 27 10] 0.01240 +[ 5 3 21 14]-0.01176 [ 4 3 16 14]-0.01176 [ 5 4 22 16]-0.01157 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 312 symmetry allowed elements): 0.0771319891. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 12 7]-0.01454 [ 3 2 24 20] 0.00970 [ 3 2 18 14] 0.00970 +[ 3 2 12 4] 0.00843 [ 3 2 18 15] 0.00784 [ 3 2 24 21] 0.00784 +[ 3 2 11 7]-0.00782 [ 3 2 25 20]-0.00696 [ 3 2 19 14]-0.00696 +[ 3 2 11 4] 0.00649 [ 3 2 19 15]-0.00638 [ 3 2 25 21]-0.00638 +[ 3 2 19 16]-0.00357 [ 3 2 25 22]-0.00357 [ 3 2 12 8] 0.00290 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 113 symmetry allowed elements): 0.0307820958. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 14 12]-0.03754 [ 5 3 22 12]-0.02855 [ 4 3 17 12]-0.02855 +[ 3 2 14 7]-0.02264 [ 5 2 22 7]-0.02227 [ 4 2 17 7]-0.02227 +[ 2 3 9 12]-0.02164 [ 3 3 13 12]-0.01939 [ 3 3 14 11]-0.01906 +[ 3 3 8 5]-0.01737 [ 3 2 24 20] 0.01686 [ 3 2 19 14] 0.01686 +[ 2 2 9 7]-0.01683 [ 3 3 13 11]-0.01663 [ 5 2 7 20] 0.01615 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1164 symmetry allowed elements): 0.1431746579. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.38/ 26.27 seconds. +--executable xintprc finished with status 0 in 26.35 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.155046713575 a.u. + The total correlation energy is -0.169216581321 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.16517294E-01. + Largest element of DIIS residual : -0.16517294E-01. + The total correlation energy is -0.171840804989 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.54472727E-02. + Largest element of DIIS residual : -0.24703245E-02. + The total correlation energy is -0.172767380461 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.26457816E-02. + Largest element of DIIS residual : -0.15019613E-02. + The total correlation energy is -0.173011384758 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.74570361E-03. + Largest element of DIIS residual : -0.51905412E-03. + The total correlation energy is -0.173038488416 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.35017969E-03. + Largest element of DIIS residual : 0.16611358E-03. + The total correlation energy is -0.173048621776 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.11945362E-03. + Largest element of DIIS residual : 0.59915551E-04. + The total correlation energy is -0.173054497889 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.27121437E-04. + Largest element of DIIS residual : -0.10294206E-04. + The total correlation energy is -0.173055927633 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.50902182E-05. + Largest element of DIIS residual : -0.47518891E-05. + The total correlation energy is -0.173055884734 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14266215E-05. + Largest element of DIIS residual : 0.11027070E-05. + The total correlation energy is -0.173055776108 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.66285700E-06. + Largest element of DIIS residual : 0.38417931E-06. + The total correlation energy is -0.173055730138 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.18710873E-06. + Largest element of DIIS residual : 0.15034838E-06. + The total correlation energy is -0.173055716396 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10236715E-06. + Largest element of DIIS residual : 0.95641807E-07. + The total correlation energy is -0.173055710173 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.63839884E-07. + Largest element of DIIS residual : 0.39573563E-07. + The total correlation energy is -0.173055707031 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.26069130E-07. + Largest element of DIIS residual : -0.21535348E-07. + The total correlation energy is -0.173055705782 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.99978612E-08. + Largest element of DIIS residual : 0.38917002E-08. + The total correlation energy is -0.173055705292 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.21361319E-08. + Largest element of DIIS residual : 0.17863518E-08. + The total correlation energy is -0.173055705271 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.65428178E-09. + Largest element of DIIS residual : -0.43342271E-09. + The total correlation energy is -0.173055705256 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.23363670E-09. + Largest element of DIIS residual : -0.14026802E-09. + The total correlation energy is -0.173055705254 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.66248081E-10. + Largest element of DIIS residual : -0.55454085E-10. + Amplitude equations converged in 19iterations. + The total correlation energy is -0.173055705253 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 8 ]-0.01610 [ 2 11 ]-0.01387 [ 2 9 ] 0.01318 +[ 4 16 ]-0.00996 [ 5 21 ]-0.00996 [ 3 14 ] 0.00927 +[ 2 6 ]-0.00906 [ 3 13 ] 0.00313 [ 4 17 ]-0.00133 +[ 5 22 ]-0.00133 [ 1 9 ] 0.00119 [ 1 11 ]-0.00058 +[ 1 6 ]-0.00042 [ 1 12 ]-0.00041 [ 1 8 ]-0.00017 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 23 symmetry allowed elements): 0.0317307846. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 4 22 17]-0.02470 [ 5 3 22 14]-0.02436 [ 4 3 17 14]-0.02436 +[ 5 4 26 7] 0.01395 [ 5 2 22 9]-0.01382 [ 4 2 17 9]-0.01382 +[ 3 2 14 9]-0.01375 [ 5 3 22 13]-0.01354 [ 4 3 17 13]-0.01354 +[ 4 3 19 8] 0.01352 [ 5 3 24 8] 0.01352 [ 5 4 22 16]-0.01248 +[ 5 4 21 17]-0.01248 [ 4 3 16 14]-0.01243 [ 5 3 21 14]-0.01243 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 312 symmetry allowed elements): 0.0789579102. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 3 11 ]-0.03914 [ 2 4 ] 0.02375 [ 3 12 ]-0.01545 +[ 2 5 ] 0.01451 [ 2 7 ]-0.01146 [ 2 8 ] 0.01080 +[ 1 7 ]-0.00074 [ 1 8 ] 0.00053 [ 2 10 ]-0.00043 +[ 1 10 ] 0.00037 [ 3 13 ]-0.00035 [ 1 4 ] 0.00026 +[ 1 5 ] 0.00017 [ 2 6 ]-0.00000 [ 2 9 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 17 symmetry allowed elements): 0.0528654880. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 12 7]-0.01196 [ 3 2 24 20] 0.01178 [ 3 2 18 14] 0.01178 +[ 3 2 18 15] 0.00952 [ 3 2 24 21] 0.00952 [ 3 2 12 4] 0.00743 +[ 3 2 25 20]-0.00696 [ 3 2 19 14]-0.00696 [ 3 2 11 7]-0.00687 +[ 3 2 11 4] 0.00648 [ 3 2 19 15]-0.00630 [ 3 2 25 21]-0.00630 +[ 3 2 19 16]-0.00345 [ 3 2 25 22]-0.00345 [ 3 2 18 16] 0.00274 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 113 symmetry allowed elements): 0.0316720257. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 14 12]-0.04320 [ 4 3 17 12]-0.03092 [ 5 3 22 12]-0.03092 +[ 3 3 14 11]-0.02505 [ 2 3 9 12]-0.02440 [ 3 2 14 7]-0.02400 +[ 5 2 22 7]-0.02359 [ 4 2 17 7]-0.02359 [ 3 3 13 12]-0.02289 +[ 5 2 7 20] 0.02157 [ 4 2 26 20] 0.02157 [ 5 2 26 14] 0.02157 +[ 4 2 7 14]-0.02157 [ 3 2 24 20] 0.02081 [ 3 2 19 14] 0.02081 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1164 symmetry allowed elements): 0.1742561988. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.155046713575 -74.946075686587 DIIS + 1 -0.169216581321 -74.960245554333 DIIS + 2 -0.171840804989 -74.962869778001 DIIS + 3 -0.172767380461 -74.963796353473 DIIS + 4 -0.173011384758 -74.964040357770 DIIS + 5 -0.173038488416 -74.964067461428 DIIS + 6 -0.173048621776 -74.964077594788 DIIS + 7 -0.173054497889 -74.964083470901 DIIS + 8 -0.173055927633 -74.964084900645 DIIS + 9 -0.173055884734 -74.964084857746 DIIS + 10 -0.173055776108 -74.964084749120 DIIS + 11 -0.173055730138 -74.964084703150 DIIS + 12 -0.173055716396 -74.964084689407 DIIS + 13 -0.173055710173 -74.964084683185 DIIS + 14 -0.173055707031 -74.964084680043 DIIS + 15 -0.173055705782 -74.964084678794 DIIS + 16 -0.173055705292 -74.964084678304 DIIS + 17 -0.173055705271 -74.964084678283 DIIS + 18 -0.173055705256 -74.964084678268 DIIS + 19 -0.173055705253 -74.964084678265 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000035986544610 + @TRPS2-I, E4ST B 0.000013457500113 + E(CCSD) = -74.964084678265 + E(CCSD(T)) = -74.966099165350 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.13/ 0.14 seconds. +--executable xvcc finished with status 0 in 0.24 seconds (walltime). + The final electronic energy is -74.966099165350244 a.u. + This computation required 28.84 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 18 11:51:59 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/AE/aCVQZ-EMSL_CCSDT.txt b/O/NR/CFOUR-CFOUR/AE/aCVQZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..224ace3 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/AE/aCVQZ-EMSL_CCSDT.txt @@ -0,0 +1,1427 @@ +Starting run at: Sat Mar 16 08:13:40 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra584 + Sat Mar 16 08:13:41 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +#OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + There are 109 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 1.70 seconds. +--executable xjoda finished with status 0 in 1.75 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 16 9 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.9740000000000 0.000000000000000E+000 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0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.4750000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 42.7300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 126.140000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.9270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.5440000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.4830000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.03 SECONDS. + @TWOEL-I, 58779 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 458861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 269470 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 971729 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1758839. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3.40/ 3.57 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.45/ 4.14 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 4.18 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 109 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 27 + 2 16 + 3 16 + 4 10 + 5 16 + 6 10 + 7 10 + 8 4 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: CORE + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Memory information: 654862 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 4 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 1 1 1 0 0 0 0 0 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 1 1 1 0 0 0 0 0 + 1 -65.361481170298106 0.8763662935D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 1 1 1 0 0 0 0 0 + 2 -66.037418702506443 0.8763662935D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -72.970291114434545 0.2900399739D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.386580150182056 0.2882564844D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.322232907799773 0.1736393089D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.798295645270784 0.7003575933D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.811044853853772 0.7869614758D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.811105081167256 0.8916768181D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.811112191813294 0.2796318583D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.811112704488465 0.1010655073D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.811112817009032 0.4425322587D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.811112818968539 0.3694783958D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.811112818999348 0.6498195953D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.811112818999305 0.4200203474D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.811112818999504 0.1649840981D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.811112818999746 0.2701551301D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.811112818999817 0.1874692179D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.811112818999945 0.3124199046D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000002 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.811112818999661 0.7628887062D-10 + + + Final occupancies: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7067769920 -563.4600477083 Ag Ag (1) + 2 2 -1.4047294337 -38.2246311942 Ag Ag (1) + 3 70 -0.7027417395 -19.1225749037 u B1u (5) + 4 44 -0.7027417395 -19.1225749037 u B3u (3) + 5 28 -0.6065883499 -16.5061081549 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 71 0.1324149584 3.6031941998 u B1u (5) + 7 45 0.1324149584 3.6031941998 u B3u (3) + 8 3 0.1354438666 3.6856149824 Ag Ag (1) + 9 29 0.1400646652 3.8113533052 Au B2u (2) + 10 96 0.4604798260 12.5302930927 g B2g (7) + 11 4 0.4604798260 12.5302930927 g Ag (1) + 12 86 0.4709507782 12.8152221876 g B3g (6) + 13 60 0.4709507782 12.8152221876 g B1g (4) + 14 5 0.4741458509 12.9021645354 Ag Ag (1) + 15 72 0.6770627728 18.4238146954 u B1u (5) + 16 46 0.6770627728 18.4238146954 u B3u (3) + 17 30 0.7111084961 19.3502459257 Au B2u (2) + 18 6 0.8660046596 23.5651848173 Ag Ag (1) + 19 73 1.3086709740 35.6107476183 u B1u (5) + 20 47 1.3086709740 35.6107476183 u B3u (3) + 21 31 1.3226124161 35.9901135452 u B2u (2) + 22 106 1.3226124161 35.9901135452 u Au (8) + 23 74 1.3309957900 36.2182367463 u B1u (5) + 24 48 1.3309957900 36.2182367463 u B3u (3) + 25 32 1.3337744817 36.2938487895 Au B2u (2) + 26 7 1.4655158481 39.8787136221 g Ag (1) + 27 97 1.4655158481 39.8787136221 g B2g (7) + 28 61 1.5002388452 40.8235744084 g B1g (4) + 29 87 1.5002388452 40.8235744084 g B3g (6) + 30 8 1.5102915361 41.0971220358 Ag Ag (1) + 31 75 2.6373019825 71.7646353883 u B1u (5) + 32 49 2.6373019825 71.7646353883 u B3u (3) + 33 33 2.7046528226 73.5973449201 Au B2u (2) + 34 9 3.5909476095 97.7146521726 g Ag (1) + 35 98 3.5909476095 97.7146521726 g B2g (7) + 36 88 3.6114009229 98.2712151235 g B3g (6) + 37 62 3.6114009229 98.2712151235 g B1g (4) + 38 10 3.6260078182 98.6686889520 g Ag (1) + 39 99 3.6260078182 98.6686889520 g B2g (7) + 40 89 3.6347708851 98.9071441254 g B3g (6) + 41 63 3.6347708851 98.9071441254 g B1g (4) + 42 11 3.6376917403 98.9866246371 Ag Ag (1) + 43 12 3.7164413717 101.1295110500 Ag Ag (1) + 44 76 3.9651034341 107.8959497651 u B1u (5) + 45 50 3.9651034341 107.8959497651 u B3u (3) + 46 34 4.0001352329 108.8492134754 u B2u (2) + 47 107 4.0001352329 108.8492134754 u Au (8) + 48 77 4.0210627422 109.4186799522 u B1u (5) + 49 51 4.0210627422 109.4186799522 u B3u (3) + 50 35 4.0279527567 109.6061667794 Au B2u (2) + 51 13 4.2078530027 114.5015013468 g Ag (1) + 52 100 4.2078530027 114.5015013468 g B2g (7) + 53 90 4.2669253579 116.1089418521 g B3g (6) + 54 64 4.2669253579 116.1089418521 g B1g (4) + 55 14 4.2856057834 116.6172620743 Ag Ag (1) + 56 52 9.2111163566 250.6472187215 u B3u (3) + 57 78 9.2111163566 250.6472187215 u B1u (5) + 58 36 9.2894118237 252.7777466945 Au B2u (2) + 59 15 10.4925052496 285.5155831722 g Ag (1) + 60 101 10.4925052496 285.5155831722 g B2g (7) + 61 91 10.5303572066 286.5455872882 g B3g (6) + 62 65 10.5303572066 286.5455872882 g B1g (4) + 63 16 10.5573287107 287.2795192279 g Ag (1) + 64 102 10.5573287107 287.2795192279 g B2g (7) + 65 66 10.5734850457 287.7191554517 g B1g (4) + 66 92 10.5734850457 287.7191554517 g B3g (6) + 67 17 10.5788660918 287.8655811606 Ag Ag (1) + 68 53 11.7077591991 318.5843243224 u B3u (3) + 69 79 11.7077591991 318.5843243224 u B1u (5) + 70 37 11.7596211726 319.9955603670 u B2u (2) + 71 108 11.7596211726 319.9955603670 u Au (8) + 72 80 11.7906258160 320.8392396049 u B1u (5) + 73 54 11.7906258160 320.8392396049 u B3u (3) + 74 38 11.8009083323 321.1190410979 Au B2u (2) + 75 18 12.4921444169 339.9285312176 g Ag (1) + 76 103 12.4921444169 339.9285312176 g B2g (7) + 77 67 12.5563320679 341.6751659961 g B1g (4) + 78 93 12.5563320679 341.6751659961 g B3g (6) + 79 19 12.5774100364 342.2487266787 Ag Ag (1) + 80 20 16.3480196250 444.8522298457 Ag Ag (1) + 81 55 33.0575827096 899.5425573880 u B3u (3) + 82 81 33.0575827096 899.5425573881 u B1u (5) + 83 39 33.1190210166 901.2143787164 Au B2u (2) + 84 104 46.9374155482 1277.2320102859 g B2g (7) + 85 21 46.9374155482 1277.2320102859 g Ag (1) + 86 94 46.9823415981 1278.4545102570 g B3g (6) + 87 68 46.9823415981 1278.4545102570 g B1g (4) + 88 22 46.9972349182 1278.8597780982 Ag Ag (1) + 89 23 62.9647438608 1713.3577858784 Ag Ag (1) + 90 82 103.2325741379 2809.1011542357 u B1u (5) + 91 56 103.2325741379 2809.1011542357 u B3u (3) + 92 109 103.2607655686 2809.8682820640 u Au (8) + 93 40 103.2607655686 2809.8682820640 u B2u (2) + 94 83 103.2776567319 2810.3279139857 u B1u (5) + 95 57 103.2776567319 2810.3279139857 u B3u (3) + 96 41 103.2832831728 2810.4810172252 Au B2u (2) + 97 58 116.4531320296 3168.8508237877 u B3u (3) + 98 84 116.4531320296 3168.8508237877 u B1u (5) + 99 42 116.4885990998 3169.8159318340 Au B2u (2) + 100 24 198.4886880074 5401.1517899320 g Ag (1) + 101 105 198.4886880074 5401.1517899320 g B2g (7) + 102 69 198.5083967599 5401.6880923532 g B1g (4) + 103 95 198.5083967599 5401.6880923532 g B3g (6) + 104 25 198.5149466063 5401.8663227337 Ag Ag (1) + 105 26 215.5785650971 5866.1909876779 Ag Ag (1) + 106 59 395.0582711997 10750.0820829559 u B3u (3) + 107 85 395.0582711997 10750.0820829559 u B1u (5) + 108 43 395.0740142841 10750.5104740622 Au B2u (2) + 109 27 894.4049017923 24337.9946975095 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6338340532 -561.4751694330 Ag Ag (1) + 2 2 -1.0858936129 -29.5486674312 Ag Ag (1) + 3 28 -0.5270182053 -14.3408944431 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 70 0.0611079355 1.6628314610 u B1u (5) + 5 44 0.0611079355 1.6628314610 u B3u (3) + 6 29 0.1423927528 3.8747037903 Au B2u (2) + 7 3 0.1460052030 3.9730035570 Ag Ag (1) + 8 71 0.1948732392 5.3027704271 u B1u (5) + 9 45 0.1948732392 5.3027704271 u B3u (3) + 10 96 0.4784144085 13.0183178949 g B2g (7) + 11 4 0.4784144085 13.0183178949 g Ag (1) + 12 86 0.4809245283 13.0866217264 g B3g (6) + 13 60 0.4809245283 13.0866217264 g B1g (4) + 14 5 0.4821413722 13.1197337314 Ag Ag (1) + 15 30 0.7276802955 19.8011875134 Au B2u (2) + 16 72 0.7989133211 21.7395366840 u B1u (5) + 17 46 0.7989133211 21.7395366840 u B3u (3) + 18 6 0.9132369278 24.8504401780 Ag Ag (1) + 19 73 1.3263695373 36.0923500098 u B1u (5) + 20 47 1.3263695373 36.0923500098 u B3u (3) + 21 106 1.3349089979 36.3247205471 u Au (8) + 22 31 1.3349089979 36.3247205471 u B2u (2) + 23 74 1.3402790241 36.4708463866 u B1u (5) + 24 48 1.3402790241 36.4708463866 u B3u (3) + 25 32 1.3420678140 36.5195218359 Au B2u (2) + 26 7 1.5576369375 42.3854559043 Ag Ag (1) + 27 87 1.5602152619 42.4556156778 g B3g (6) + 28 61 1.5602152619 42.4556156778 g B1g (4) + 29 8 1.5724269988 42.7879139335 g Ag (1) + 30 97 1.5724269988 42.7879139335 g B2g (7) + 31 33 2.7385585389 74.5199663663 Au B2u (2) + 32 49 2.7881499279 75.8694166649 u B3u (3) + 33 75 2.7881499279 75.8694166649 u B1u (5) + 34 9 3.6188663528 98.4743598000 g Ag (1) + 35 98 3.6188663528 98.4743598000 g B2g (7) + 36 88 3.6328126175 98.8538569556 g B3g (6) + 37 62 3.6328126175 98.8538569556 g B1g (4) + 38 99 3.6429590301 99.1299548792 g B2g (7) + 39 10 3.6429590301 99.1299548792 g Ag (1) + 40 89 3.6491210352 99.2976315632 g B3g (6) + 41 63 3.6491210352 99.2976315632 g B1g (4) + 42 11 3.6511870051 99.3538494615 Ag Ag (1) + 43 12 3.7977002052 103.3406763208 Ag Ag (1) + 44 76 4.0381216573 109.8828766315 u B1u (5) + 45 50 4.0381216573 109.8828766315 u B3u (3) + 46 34 4.0513131641 110.2418357821 u B2u (2) + 47 107 4.0513131641 110.2418357821 u Au (8) + 48 77 4.0598135366 110.4731426764 u B1u (5) + 49 51 4.0598135366 110.4731426764 u B3u (3) + 50 35 4.0626590696 110.5505735652 Au B2u (2) + 51 13 4.3599347584 118.6398563111 Ag Ag (1) + 52 64 4.3627880142 118.7174973480 g B1g (4) + 53 90 4.3627880142 118.7174973480 g B3g (6) + 54 100 4.3759948509 119.0768736450 g B2g (7) + 55 14 4.3759948509 119.0768736450 g Ag (1) + 56 36 9.3229507780 253.6903880391 Au B2u (2) + 57 52 9.3264264103 253.7849648032 u B3u (3) + 58 78 9.3264264103 253.7849648033 u B1u (5) + 59 101 10.5600269169 287.3529411489 g B2g (7) + 60 15 10.5600269169 287.3529411490 g Ag (1) + 61 91 10.5825040351 287.9645746312 g B3g (6) + 62 65 10.5825040351 287.9645746312 g B1g (4) + 63 102 10.5988548913 288.4095040482 g B2g (7) + 64 16 10.5988548913 288.4095040482 g Ag (1) + 65 66 10.6087836797 288.6796801150 g B1g (4) + 66 92 10.6087836797 288.6796801150 g B3g (6) + 67 17 10.6121129953 288.7702753982 Ag Ag (1) + 68 53 11.8177138791 321.5763432757 u B3u (3) + 69 79 11.8177138791 321.5763432757 u B1u (5) + 70 37 11.8374115435 322.1123439726 u B2u (2) + 71 108 11.8374115435 322.1123439726 u Au (8) + 72 80 11.8497492238 322.4480693226 u B1u (5) + 73 54 11.8497492238 322.4480693226 u B3u (3) + 74 38 11.8539118428 322.5613399443 Au B2u (2) + 75 18 12.6248046589 343.5383999233 g Ag (1) + 76 103 12.6248046589 343.5383999233 g B2g (7) + 77 67 12.6338356863 343.7841466727 g B1g (4) + 78 93 12.6338356863 343.7841466727 g B3g (6) + 79 19 12.6374077093 343.8813463586 Ag Ag (1) + 80 20 16.4115549286 446.5811133528 Ag Ag (1) + 81 55 33.1150355462 901.1059285531 u B3u (3) + 82 81 33.1150355462 901.1059285532 u B1u (5) + 83 39 33.1385093670 901.7446836898 Au B2u (2) + 84 104 46.9976893211 1278.8721430305 g B2g (7) + 85 21 46.9976893211 1278.8721430305 g Ag (1) + 86 94 47.0182614252 1279.4319384413 g B3g (6) + 87 68 47.0182614252 1279.4319384413 g B1g (4) + 88 22 47.0252272630 1279.6214885269 Ag Ag (1) + 89 23 62.9906843432 1714.0636622916 Ag Ag (1) + 90 82 103.2703510589 2810.1291165172 u B1u (5) + 91 56 103.2703510589 2810.1291165172 u B3u (3) + 92 109 103.2877074296 2810.6014073725 u Au (8) + 93 40 103.2877074296 2810.6014073725 u B2u (2) + 94 83 103.2981570535 2810.8857560973 u B1u (5) + 95 57 103.2981570535 2810.8857560974 u B3u (3) + 96 41 103.3016460334 2810.9806960646 Au B2u (2) + 97 58 116.4727816169 3169.3855162406 u B3u (3) + 98 84 116.4727816169 3169.3855162406 u B1u (5) + 99 42 116.4960721112 3170.0192828122 Au B2u (2) + 100 24 198.5028866741 5401.5381552957 g Ag (1) + 101 105 198.5028866741 5401.5381552957 g B2g (7) + 102 69 198.5170256113 5401.9228953376 g B1g (4) + 103 95 198.5170256113 5401.9228953376 g B3g (6) + 104 25 198.5217502984 5402.0514606075 Ag Ag (1) + 105 26 215.5864802940 5866.4063711354 Ag Ag (1) + 106 59 395.0633889008 10750.2213426822 u B3u (3) + 107 85 395.0633889008 10750.2213426822 u B1u (5) + 108 43 395.0761016072 10750.5672730110 Au B2u (2) + 109 27 894.4069370601 24338.0500799609 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.61/ 2.25 seconds. +--executable xvscf finished with status 0 in 2.28 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 58779 AO integrals were read. + 104254 MO integrals (Spin case AAAA) were written to HF2AA. + 104254 MO integrals (Spin case BBBB) were written to HF2BB. + 207547 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 269470 AO integrals were read. + 357987 MO integrals (Spin case AAAA) were written to HF2AA. + 357987 MO integrals (Spin case BBBB) were written to HF2BB. + 715974 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 458861 AO integrals were read. + 634683 MO integrals (Spin case AAAA) were written to HF2AA. + 634683 MO integrals (Spin case BBBB) were written to HF2BB. + 1264332 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 971729 AO integrals were read. + 1195752 MO integrals (Spin case AAAA) were written to HF2AA. + 1195752 MO integrals (Spin case BBBB) were written to HF2BB. + 2391504 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7067770 1 56 33.0575827 3 + 2 -1.4047294 1 57 103.2325741 3 + 3 -0.6065883 2 58 103.2776567 3 + 4 -0.7027417 3 59 116.4531320 3 + 5 -0.7027417 5 60 395.0582712 3 + 6 0.1354439 1 61 0.4709508 4 + 7 0.4604798 1 62 1.5002388 4 + 8 0.4741459 1 63 3.6114009 4 + 9 0.8660047 1 64 3.6347709 4 + 10 1.4655158 1 65 4.2669254 4 + 11 1.5102915 1 66 10.5303572 4 + 12 3.5909476 1 67 10.5734850 4 + 13 3.6260078 1 68 12.5563321 4 + 14 3.6376917 1 69 46.9823416 4 + 15 3.7164414 1 70 198.5083968 4 + 16 4.2078530 1 71 0.1324150 5 + 17 4.2856058 1 72 0.6770628 5 + 18 10.4925052 1 73 1.3086710 5 + 19 10.5573287 1 74 1.3309958 5 + 20 10.5788661 1 75 2.6373020 5 + 21 12.4921444 1 76 3.9651034 5 + 22 12.5774100 1 77 4.0210627 5 + 23 16.3480196 1 78 9.2111164 5 + 24 46.9374155 1 79 11.7077592 5 + 25 46.9972349 1 80 11.7906258 5 + 26 62.9647439 1 81 33.0575827 5 + 27 198.4886880 1 82 103.2325741 5 + 28 198.5149466 1 83 103.2776567 5 + 29 215.5785651 1 84 116.4531320 5 + 30 894.4049018 1 85 395.0582712 5 + 31 0.1400647 2 86 0.4709508 6 + 32 0.7111085 2 87 1.5002388 6 + 33 1.3226124 2 88 3.6114009 6 + 34 1.3337745 2 89 3.6347709 6 + 35 2.7046528 2 90 4.2669254 6 + 36 4.0001352 2 91 10.5303572 6 + 37 4.0279528 2 92 10.5734850 6 + 38 9.2894118 2 93 12.5563321 6 + 39 11.7596212 2 94 46.9823416 6 + 40 11.8009083 2 95 198.5083968 6 + 41 33.1190210 2 96 0.4604798 7 + 42 103.2607656 2 97 1.4655158 7 + 43 103.2832832 2 98 3.5909476 7 + 44 116.4885991 2 99 3.6260078 7 + 45 395.0740143 2 100 4.2078530 7 + 46 0.1324150 3 101 10.4925052 7 + 47 0.6770628 3 102 10.5573287 7 + 48 1.3086710 3 103 12.4921444 7 + 49 1.3309958 3 104 46.9374155 7 + 50 2.6373020 3 105 198.4886880 7 + 51 3.9651034 3 106 1.3226124 8 + 52 4.0210627 3 107 4.0001352 8 + 53 9.2111164 3 108 11.7596212 8 + 54 11.7077592 3 109 103.2607656 8 + 55 11.7906258 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6338341 1 56 103.2703511 3 + 2 -1.0858936 1 57 103.2981571 3 + 3 -0.5270182 2 58 116.4727816 3 + 4 0.1460052 1 59 395.0633889 3 + 5 0.4784144 1 60 0.4809245 4 + 6 0.4821414 1 61 1.5602153 4 + 7 0.9132369 1 62 3.6328126 4 + 8 1.5576369 1 63 3.6491210 4 + 9 1.5724270 1 64 4.3627880 4 + 10 3.6188664 1 65 10.5825040 4 + 11 3.6429590 1 66 10.6087837 4 + 12 3.6511870 1 67 12.6338357 4 + 13 3.7977002 1 68 47.0182614 4 + 14 4.3599348 1 69 198.5170256 4 + 15 4.3759949 1 70 0.0611079 5 + 16 10.5600269 1 71 0.1948732 5 + 17 10.5988549 1 72 0.7989133 5 + 18 10.6121130 1 73 1.3263695 5 + 19 12.6248047 1 74 1.3402790 5 + 20 12.6374077 1 75 2.7881499 5 + 21 16.4115549 1 76 4.0381217 5 + 22 46.9976893 1 77 4.0598135 5 + 23 47.0252273 1 78 9.3264264 5 + 24 62.9906843 1 79 11.8177139 5 + 25 198.5028867 1 80 11.8497492 5 + 26 198.5217503 1 81 33.1150355 5 + 27 215.5864803 1 82 103.2703511 5 + 28 894.4069371 1 83 103.2981571 5 + 29 0.1423928 2 84 116.4727816 5 + 30 0.7276803 2 85 395.0633889 5 + 31 1.3349090 2 86 0.4809245 6 + 32 1.3420678 2 87 1.5602153 6 + 33 2.7385585 2 88 3.6328126 6 + 34 4.0513132 2 89 3.6491210 6 + 35 4.0626591 2 90 4.3627880 6 + 36 9.3229508 2 91 10.5825040 6 + 37 11.8374115 2 92 10.6087837 6 + 38 11.8539118 2 93 12.6338357 6 + 39 33.1385094 2 94 47.0182614 6 + 40 103.2877074 2 95 198.5170256 6 + 41 103.3016460 2 96 0.4784144 7 + 42 116.4960721 2 97 1.5724270 7 + 43 395.0761016 2 98 3.6188664 7 + 44 0.0611079 3 99 3.6429590 7 + 45 0.1948732 3 100 4.3759949 7 + 46 0.7989133 3 101 10.5600269 7 + 47 1.3263695 3 102 10.5988549 7 + 48 1.3402790 3 103 12.6248047 7 + 49 2.7881499 3 104 46.9976893 7 + 50 4.0381217 3 105 198.5028867 7 + 51 4.0598135 3 106 1.3349090 8 + 52 9.3264264 3 107 4.0513132 8 + 53 11.8177139 3 108 11.8374115 8 + 54 11.8497492 3 109 103.2877074 8 + 55 33.1150355 3 +------------------------------------------------------------------------ + -20.7067769920239 -1.40472943372069 -0.606588349891053 + -0.702741739462222 -0.702741739462413 0.135443866570992 + 0.460479825978245 0.474145850864263 0.866004659553518 + 1.46551584812335 1.51029153614286 3.59094760954431 + 3.62600781818298 3.63769174032837 3.71644137173858 + 4.20785300268016 4.28560578343509 10.4925052495562 + 10.5573287107452 10.5788660917766 12.4921444169428 + 12.5774100363702 16.3480196249657 46.9374155481512 + 46.9972349181704 62.9647438607762 198.488688007388 + 198.514946606270 215.578565097057 894.404901792295 + 0.140064665188322 0.711108496076740 1.32261241614117 + 1.33377448165646 2.70465282261767 4.00013523293943 + 4.02795275669093 9.28941182367597 11.7596211726247 + 11.8009083322772 33.1190210166389 103.260765568575 + 103.283283172777 116.488599099815 395.074014284116 + 0.132414958357729 0.677062772758000 1.30867097401167 + 1.33099579002920 2.63730198253196 3.96510343406974 + 4.02106274215537 9.21111635660010 11.7077591991291 + 11.7906258159937 33.0575827095937 103.232574137913 + 103.277656731915 116.453132029578 395.058271199687 + 0.470950778181810 1.50023884520460 3.61140092287649 + 3.63477088509157 4.26692535786840 10.5303572066176 + 10.5734850456616 12.5563320678532 46.9823415981479 + 198.508396759909 0.132414958357717 0.677062772757881 + 1.30867097401167 1.33099579002919 2.63730198253195 + 3.96510343406970 4.02106274215535 9.21111635660293 + 11.7077591991291 11.7906258159937 33.0575827095978 + 103.232574137913 103.277656731914 116.453132029579 + 395.058271199688 0.470950778181800 1.50023884520465 + 3.61140092287648 3.63477088509153 4.26692535786839 + 10.5303572066175 10.5734850456616 12.5563320678533 + 46.9823415981476 198.508396759909 0.460479825978228 + 1.46551584812335 3.59094760954432 3.62600781818299 + 4.20785300268016 10.4925052495562 10.5573287107452 + 12.4921444169429 46.9374155481510 198.488688007389 + 1.32261241614117 4.00013523293947 11.7596211726247 + 103.260765568574 + -20.6338340531773 -1.08589361286043 -0.527018205296607 + 0.146005202993242 0.478414408539834 0.482141372180713 + 0.913236927822306 1.55763693749954 1.57242699882210 + 3.61886635282193 3.64295903012448 3.65118700512138 + 3.79770020515570 4.35993475844884 4.37599485092767 + 10.5600269168583 10.5988548913034 10.6121129952605 + 12.6248046588946 12.6374077092543 16.4115549286190 + 46.9976893211002 47.0252272630473 62.9906843432163 + 198.502886674099 198.521750298353 215.586480293957 + 894.406937060058 0.142392752816329 0.727680295496166 + 1.33490899794216 1.34206781401106 2.73855853893323 + 4.05131316411130 4.06265906955657 9.32295077798527 + 11.8374115434562 11.8539118428013 33.1385093669961 + 103.287707429551 103.301646033352 116.496072111209 + 395.076101607203 6.110793547510988E-002 0.194873239228701 + 0.798913321105657 1.32636953730926 1.34027902405600 + 2.78814992790639 4.03812165725922 4.05981353657921 + 9.32642641032403 11.8177138790998 11.8497492237963 + 33.1150355462290 103.270351058932 103.298157053542 + 116.472781616850 395.063388900773 0.480924528314437 + 1.56021526188748 3.63281261751613 3.64912103524929 + 4.36278801422451 10.5825040351032 10.6087836796651 + 12.6338356863070 47.0182614251549 198.517025611333 + 6.110793547509005E-002 0.194873239228694 0.798913321105643 + 1.32636953730925 1.34027902405597 2.78814992790652 + 4.03812165725917 4.05981353657917 9.32642641032767 + 11.8177138790999 11.8497492237963 33.1150355462338 + 103.270351058932 103.298157053542 116.472781616851 + 395.063388900773 0.480924528314428 1.56021526188747 + 3.63281261751612 3.64912103524923 4.36278801422454 + 10.5825040351032 10.6087836796652 12.6338356863071 + 47.0182614251546 198.517025611333 0.478414408539822 + 1.57242699882210 3.61886635282194 3.64295903012447 + 4.37599485092765 10.5600269168582 10.5988548913034 + 12.6248046588946 46.9976893210999 198.502886674099 + 1.33490899794216 4.05131316411134 11.8374115434562 + 103.287707429551 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.82/ 830.99 seconds. +--executable xvtran finished with status 0 in 831.02 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 1895455 + PPPH 366345 + PPHH 18306 + PHPH 11355 + PHHH 1182 + HHHH 33 + + TOTAL 2292676 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2045224 + PPPH 234737 + PPHH 7294 + PHPH 5038 + PHHH 370 + HHHH 13 + + TOTAL 2292676 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 3932135 + PPPH1H 380621 + PPPH2H 226145 + PPHH 22468 + PHPH1P 4870 + PHPH2P 11796 + PHHH1P 530 + PHHH2P 764 + HHHH 28 + + TOTAL 4579357 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.811112819000 a.u. + E2(AA) = -0.038600867717 a.u. + E2(BB) = -0.007021531162 a.u. + E2(AB) = -0.175244702584 a.u. + E2(SINGLE) = -0.004536866629 a.u. + E2(TOT) = -0.220867101462 a.u. + Total MP2 energy = -75.036516787091 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 47 32]-0.01838 [ 5 3 72 32]-0.01838 [ 5 4 72 47]-0.01700 +[ 5 4 97 10] 0.01417 [ 4 3 62 11]-0.01217 [ 5 3 87 11]-0.01217 +[ 5 3 75 32]-0.01168 [ 4 3 50 32]-0.01168 [ 5 4 75 47]-0.01099 +[ 5 4 72 50]-0.01099 [ 5 4 75 50]-0.01080 [ 4 3 47 35]-0.01070 +[ 5 3 72 35]-0.01070 [ 5 3 75 35]-0.01061 [ 4 3 50 35]-0.01061 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6951 symmetry allowed elements): 0.0804947104. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 30 7]-0.01139 [ 3 2 61 44] 0.00851 [ 3 2 87 70] 0.00851 +[ 3 2 61 45] 0.00799 [ 3 2 87 71] 0.00799 [ 3 2 33 7]-0.00709 +[ 3 2 30 4] 0.00666 [ 3 2 30 13] 0.00643 [ 3 2 33 13] 0.00629 +[ 3 2 29 7]-0.00588 [ 3 2 60 44]-0.00521 [ 3 2 86 70]-0.00521 +[ 3 2 90 70]-0.00480 [ 3 2 64 44]-0.00480 [ 3 2 64 45]-0.00477 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2256 symmetry allowed elements): 0.0327422816. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 32 30]-0.03000 [ 4 3 47 30]-0.02172 [ 5 3 72 30]-0.02172 +[ 3 3 35 33]-0.01800 [ 3 2 32 7]-0.01748 [ 3 3 32 33]-0.01649 +[ 2 3 9 30]-0.01634 [ 3 3 35 30]-0.01628 [ 4 2 47 7]-0.01624 +[ 5 2 72 7]-0.01624 [ 3 3 11 8]-0.01613 [ 3 2 87 70] 0.01547 +[ 3 2 62 44] 0.01547 [ 3 3 31 30]-0.01530 [ 4 2 10 44]-0.01519 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 22468 symmetry allowed elements): 0.1544256574. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.06/ 142.21 seconds. +--executable xintprc finished with status 0 in 142.27 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.225466300235 a.u. + transposing abij + The total correlation energy is -0.240451388596 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.73065554E-02. + Largest element of DIIS residual : -0.73065554E-02. + transposing abij + The total correlation energy is -0.243557995568 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.36222755E-02. + Largest element of DIIS residual : -0.21461272E-02. + transposing abij + The total correlation energy is -0.244670466662 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.12607527E-02. + Largest element of DIIS residual : -0.80019314E-03. + transposing abij + The total correlation energy is -0.244893458514 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.60675114E-03. + Largest element of DIIS residual : -0.41830254E-03. + transposing abij + The total correlation energy is -0.244942588510 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.29813837E-03. + Largest element of DIIS residual : 0.16130007E-03. + transposing abij + The total correlation energy is -0.244955722534 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.98756410E-04. + Largest element of DIIS residual : -0.50478268E-04. + transposing abij + The total correlation energy is -0.244963993670 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.36422590E-04. + Largest element of DIIS residual : 0.15080938E-04. + transposing abij + The total correlation energy is -0.244966571408 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.80900205E-05. + Largest element of DIIS residual : -0.69883292E-05. + transposing abij + The total correlation energy is -0.244966448669 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.45631298E-05. + Largest element of DIIS residual : 0.27350816E-05. + transposing abij + The total correlation energy is -0.244966394297 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13154211E-05. + Largest element of DIIS residual : 0.68522333E-06. + transposing abij + The total correlation energy is -0.244966357895 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.38034671E-06. + Largest element of DIIS residual : 0.36498079E-06. + transposing abij + The total correlation energy is -0.244966365265 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.12400504E-06. + Largest element of DIIS residual : 0.12149858E-06. + transposing abij + The total correlation energy is -0.244966358519 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.36096181E-07. + Largest element of DIIS residual : -0.21760120E-07. + transposing abij + The total correlation energy is -0.244966357801 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.20740846E-07. + Largest element of DIIS residual : -0.12029850E-07. + transposing abij + The total correlation energy is -0.244966358578 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.12513551E-07. + Largest element of DIIS residual : -0.78785788E-08. + transposing abij + The total correlation energy is -0.244966359456 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.57526469E-08. + Largest element of DIIS residual : -0.38751726E-08. + transposing abij + The total correlation energy is -0.244966360135 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.16540897E-08. + Largest element of DIIS residual : -0.10107645E-08. + transposing abij + The total correlation energy is -0.244966360226 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.22571716E-08. + Largest element of DIIS residual : -0.49469823E-09. + transposing abij + The total correlation energy is -0.244966360417 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : 0.23499365E-09. + Largest element of DIIS residual : -0.10691683E-09. + transposing abij + The total correlation energy is -0.244966360406 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.79161853E-09. + Largest element of DIIS residual : -0.78925870E-10. + transposing abij + The total correlation energy is -0.244966360436 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.33217758E-09. + Largest element of DIIS residual : 0.39176280E-10. + transposing abij + The total correlation energy is -0.244966360457 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.28923695E-10. + Largest element of DIIS residual : 0.19590848E-10. + Amplitude equations converged in 22iterations. + The total correlation energy is -0.244966360455 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 11 ] 0.01695 [ 2 9 ] 0.01388 [ 3 32 ] 0.01311 +[ 2 17 ]-0.01037 [ 2 6 ]-0.00906 [ 2 8 ]-0.00863 +[ 3 35 ] 0.00786 [ 3 31 ] 0.00659 [ 2 15 ]-0.00604 +[ 3 37 ]-0.00510 [ 4 46 ]-0.00505 [ 5 71 ]-0.00505 +[ 3 34 ] 0.00424 [ 4 50 ] 0.00418 [ 5 75 ] 0.00418 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 95 symmetry allowed elements): 0.0347687756. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 47 32]-0.01949 [ 5 3 72 32]-0.01949 [ 5 4 72 47]-0.01871 +[ 5 4 97 10] 0.01426 [ 5 3 87 11]-0.01325 [ 4 3 62 11]-0.01325 +[ 4 3 50 32]-0.01189 [ 5 3 75 32]-0.01189 [ 5 4 72 50]-0.01172 +[ 5 4 75 47]-0.01172 [ 5 4 75 50]-0.01132 [ 4 3 47 35]-0.01127 +[ 5 3 72 35]-0.01127 [ 4 3 50 35]-0.01096 [ 5 3 75 35]-0.01096 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6951 symmetry allowed elements): 0.0845579879. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 3 29 ]-0.02321 [ 3 30 ]-0.01971 [ 2 4 ] 0.01674 +[ 2 7 ]-0.01601 [ 2 8 ]-0.01463 [ 2 6 ] 0.00873 +[ 2 14 ] 0.00845 [ 3 32 ]-0.00415 [ 3 35 ] 0.00406 +[ 3 36 ] 0.00240 [ 3 38 ]-0.00161 [ 2 20 ]-0.00153 +[ 3 33 ] 0.00135 [ 2 21 ] 0.00089 [ 2 13 ] 0.00089 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 65 symmetry allowed elements): 0.0432998472. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 30 7]-0.01042 [ 3 2 87 70] 0.01015 [ 3 2 61 44] 0.01015 +[ 3 2 61 45] 0.00944 [ 3 2 87 71] 0.00944 [ 3 2 86 70]-0.00761 +[ 3 2 60 44]-0.00761 [ 3 2 30 4] 0.00673 [ 3 2 60 45]-0.00664 +[ 3 2 86 71]-0.00664 [ 3 2 33 7]-0.00615 [ 3 2 29 7]-0.00591 +[ 3 2 87 72] 0.00552 [ 3 2 61 46] 0.00552 [ 3 2 33 13] 0.00544 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2256 symmetry allowed elements): 0.0353951693. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 32 30]-0.03537 [ 4 3 47 30]-0.02514 [ 5 3 72 30]-0.02514 +[ 4 2 10 44]-0.01970 [ 4 2 97 70] 0.01970 [ 5 2 97 44] 0.01970 +[ 5 2 10 70] 0.01970 [ 3 3 35 30]-0.01958 [ 3 3 35 33]-0.01931 +[ 3 2 87 70] 0.01923 [ 3 2 62 44] 0.01923 [ 2 3 9 30]-0.01904 +[ 3 3 32 29]-0.01902 [ 3 2 32 7]-0.01880 [ 3 3 32 33]-0.01875 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 22468 symmetry allowed elements): 0.1856696275. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.225466300235 -75.036579119234 DIIS + 1 -0.240451388596 -75.051564207596 DIIS + 2 -0.243557995568 -75.054670814567 DIIS + 3 -0.244670466662 -75.055783285662 DIIS + 4 -0.244893458514 -75.056006277514 DIIS + 5 -0.244942588510 -75.056055407510 DIIS + 6 -0.244955722534 -75.056068541534 DIIS + 7 -0.244963993670 -75.056076812670 DIIS + 8 -0.244966571408 -75.056079390408 DIIS + 9 -0.244966448669 -75.056079267668 DIIS + 10 -0.244966394297 -75.056079213296 DIIS + 11 -0.244966357895 -75.056079176895 DIIS + 12 -0.244966365265 -75.056079184264 DIIS + 13 -0.244966358519 -75.056079177519 DIIS + 14 -0.244966357801 -75.056079176801 DIIS + 15 -0.244966358578 -75.056079177577 DIIS + 16 -0.244966359456 -75.056079178456 DIIS + 17 -0.244966360135 -75.056079179134 DIIS + 18 -0.244966360226 -75.056079179225 DIIS + 19 -0.244966360417 -75.056079179416 DIIS + 20 -0.244966360406 -75.056079179405 DIIS + 21 -0.244966360436 -75.056079179436 DIIS + 22 -0.244966360455 -75.056079179455 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.81111281899966 a.u. + The correlation energy is -0.24496636045502 a.u. + The total energy is -75.05607917945468 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 282.15/ 299.05 seconds. +--executable xvcc finished with status 0 in 299.09 seconds (walltime). + The final electronic energy is -75.056079179454684 a.u. + This computation required 1280.67 seconds (walltime). +Program finished with exit code 0 at: Sat Mar 16 08:35:01 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/AE/aCVQZ-EMSL_CCSDpT.txt b/O/NR/CFOUR-CFOUR/AE/aCVQZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..e0aa4e0 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/AE/aCVQZ-EMSL_CCSDpT.txt @@ -0,0 +1,1396 @@ +Starting run at: Sat Mar 16 08:10:50 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra641 + Sat Mar 16 08:10:51 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +#OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + There are 109 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 3.35 seconds. +--executable xjoda finished with status 0 in 3.39 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 16 9 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 12.9740000000000 0.000000000000000E+000 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0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.4750000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 42.7300000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 126.140000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 6 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.9270000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.5440000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 26.4830000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 58779 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 458861 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 269470 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 971729 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1758839. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 3.39/ 3.60 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 3.43/ 3.67 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 3.71 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 109 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 27 + 2 16 + 3 16 + 4 10 + 5 16 + 6 10 + 7 10 + 8 4 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: CORE + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Memory information: 654862 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 4 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 1 1 1 0 0 0 0 0 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 1 1 1 0 0 0 0 0 + 1 -65.361481170298106 0.8763662935D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 1 1 1 0 0 0 0 0 + 2 -66.037418702506443 0.8763662935D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -72.970291114434545 0.2900399739D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.386580150182056 0.2882564844D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.322232907799773 0.1736393089D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.798295645270784 0.7003575933D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.811044853853772 0.7869614758D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.811105081167256 0.8916768181D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.811112191813294 0.2796318583D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.811112704488465 0.1010655073D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.811112817009032 0.4425322587D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.811112818968539 0.3694783958D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.811112818999348 0.6498195953D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.811112818999305 0.4200203474D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.811112818999504 0.1649840981D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.811112818999746 0.2701551301D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.811112818999817 0.1874692179D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.811112818999945 0.3124199046D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000002 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.811112818999661 0.7628887062D-10 + + + Final occupancies: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 4 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 1 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7067769920 -563.4600477083 Ag Ag (1) + 2 2 -1.4047294337 -38.2246311942 Ag Ag (1) + 3 70 -0.7027417395 -19.1225749037 u B1u (5) + 4 44 -0.7027417395 -19.1225749037 u B3u (3) + 5 28 -0.6065883499 -16.5061081549 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 71 0.1324149584 3.6031941998 u B1u (5) + 7 45 0.1324149584 3.6031941998 u B3u (3) + 8 3 0.1354438666 3.6856149824 Ag Ag (1) + 9 29 0.1400646652 3.8113533052 Au B2u (2) + 10 96 0.4604798260 12.5302930927 g B2g (7) + 11 4 0.4604798260 12.5302930927 g Ag (1) + 12 86 0.4709507782 12.8152221876 g B3g (6) + 13 60 0.4709507782 12.8152221876 g B1g (4) + 14 5 0.4741458509 12.9021645354 Ag Ag (1) + 15 72 0.6770627728 18.4238146954 u B1u (5) + 16 46 0.6770627728 18.4238146954 u B3u (3) + 17 30 0.7111084961 19.3502459257 Au B2u (2) + 18 6 0.8660046596 23.5651848173 Ag Ag (1) + 19 73 1.3086709740 35.6107476183 u B1u (5) + 20 47 1.3086709740 35.6107476183 u B3u (3) + 21 31 1.3226124161 35.9901135452 u B2u (2) + 22 106 1.3226124161 35.9901135452 u Au (8) + 23 74 1.3309957900 36.2182367463 u B1u (5) + 24 48 1.3309957900 36.2182367463 u B3u (3) + 25 32 1.3337744817 36.2938487895 Au B2u (2) + 26 7 1.4655158481 39.8787136221 g Ag (1) + 27 97 1.4655158481 39.8787136221 g B2g (7) + 28 61 1.5002388452 40.8235744084 g B1g (4) + 29 87 1.5002388452 40.8235744084 g B3g (6) + 30 8 1.5102915361 41.0971220358 Ag Ag (1) + 31 75 2.6373019825 71.7646353883 u B1u (5) + 32 49 2.6373019825 71.7646353883 u B3u (3) + 33 33 2.7046528226 73.5973449201 Au B2u (2) + 34 9 3.5909476095 97.7146521726 g Ag (1) + 35 98 3.5909476095 97.7146521726 g B2g (7) + 36 88 3.6114009229 98.2712151235 g B3g (6) + 37 62 3.6114009229 98.2712151235 g B1g (4) + 38 10 3.6260078182 98.6686889520 g Ag (1) + 39 99 3.6260078182 98.6686889520 g B2g (7) + 40 89 3.6347708851 98.9071441254 g B3g (6) + 41 63 3.6347708851 98.9071441254 g B1g (4) + 42 11 3.6376917403 98.9866246371 Ag Ag (1) + 43 12 3.7164413717 101.1295110500 Ag Ag (1) + 44 76 3.9651034341 107.8959497651 u B1u (5) + 45 50 3.9651034341 107.8959497651 u B3u (3) + 46 34 4.0001352329 108.8492134754 u B2u (2) + 47 107 4.0001352329 108.8492134754 u Au (8) + 48 77 4.0210627422 109.4186799522 u B1u (5) + 49 51 4.0210627422 109.4186799522 u B3u (3) + 50 35 4.0279527567 109.6061667794 Au B2u (2) + 51 13 4.2078530027 114.5015013468 g Ag (1) + 52 100 4.2078530027 114.5015013468 g B2g (7) + 53 90 4.2669253579 116.1089418521 g B3g (6) + 54 64 4.2669253579 116.1089418521 g B1g (4) + 55 14 4.2856057834 116.6172620743 Ag Ag (1) + 56 52 9.2111163566 250.6472187215 u B3u (3) + 57 78 9.2111163566 250.6472187215 u B1u (5) + 58 36 9.2894118237 252.7777466945 Au B2u (2) + 59 15 10.4925052496 285.5155831722 g Ag (1) + 60 101 10.4925052496 285.5155831722 g B2g (7) + 61 91 10.5303572066 286.5455872882 g B3g (6) + 62 65 10.5303572066 286.5455872882 g B1g (4) + 63 16 10.5573287107 287.2795192279 g Ag (1) + 64 102 10.5573287107 287.2795192279 g B2g (7) + 65 66 10.5734850457 287.7191554517 g B1g (4) + 66 92 10.5734850457 287.7191554517 g B3g (6) + 67 17 10.5788660918 287.8655811606 Ag Ag (1) + 68 53 11.7077591991 318.5843243224 u B3u (3) + 69 79 11.7077591991 318.5843243224 u B1u (5) + 70 37 11.7596211726 319.9955603670 u B2u (2) + 71 108 11.7596211726 319.9955603670 u Au (8) + 72 80 11.7906258160 320.8392396049 u B1u (5) + 73 54 11.7906258160 320.8392396049 u B3u (3) + 74 38 11.8009083323 321.1190410979 Au B2u (2) + 75 18 12.4921444169 339.9285312176 g Ag (1) + 76 103 12.4921444169 339.9285312176 g B2g (7) + 77 67 12.5563320679 341.6751659961 g B1g (4) + 78 93 12.5563320679 341.6751659961 g B3g (6) + 79 19 12.5774100364 342.2487266787 Ag Ag (1) + 80 20 16.3480196250 444.8522298457 Ag Ag (1) + 81 55 33.0575827096 899.5425573880 u B3u (3) + 82 81 33.0575827096 899.5425573881 u B1u (5) + 83 39 33.1190210166 901.2143787164 Au B2u (2) + 84 104 46.9374155482 1277.2320102859 g B2g (7) + 85 21 46.9374155482 1277.2320102859 g Ag (1) + 86 94 46.9823415981 1278.4545102570 g B3g (6) + 87 68 46.9823415981 1278.4545102570 g B1g (4) + 88 22 46.9972349182 1278.8597780982 Ag Ag (1) + 89 23 62.9647438608 1713.3577858784 Ag Ag (1) + 90 82 103.2325741379 2809.1011542357 u B1u (5) + 91 56 103.2325741379 2809.1011542357 u B3u (3) + 92 109 103.2607655686 2809.8682820640 u Au (8) + 93 40 103.2607655686 2809.8682820640 u B2u (2) + 94 83 103.2776567319 2810.3279139857 u B1u (5) + 95 57 103.2776567319 2810.3279139857 u B3u (3) + 96 41 103.2832831728 2810.4810172252 Au B2u (2) + 97 58 116.4531320296 3168.8508237877 u B3u (3) + 98 84 116.4531320296 3168.8508237877 u B1u (5) + 99 42 116.4885990998 3169.8159318340 Au B2u (2) + 100 24 198.4886880074 5401.1517899320 g Ag (1) + 101 105 198.4886880074 5401.1517899320 g B2g (7) + 102 69 198.5083967599 5401.6880923532 g B1g (4) + 103 95 198.5083967599 5401.6880923532 g B3g (6) + 104 25 198.5149466063 5401.8663227337 Ag Ag (1) + 105 26 215.5785650971 5866.1909876779 Ag Ag (1) + 106 59 395.0582711997 10750.0820829559 u B3u (3) + 107 85 395.0582711997 10750.0820829559 u B1u (5) + 108 43 395.0740142841 10750.5104740622 Au B2u (2) + 109 27 894.4049017923 24337.9946975095 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6338340532 -561.4751694330 Ag Ag (1) + 2 2 -1.0858936129 -29.5486674312 Ag Ag (1) + 3 28 -0.5270182053 -14.3408944431 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 70 0.0611079355 1.6628314610 u B1u (5) + 5 44 0.0611079355 1.6628314610 u B3u (3) + 6 29 0.1423927528 3.8747037903 Au B2u (2) + 7 3 0.1460052030 3.9730035570 Ag Ag (1) + 8 71 0.1948732392 5.3027704271 u B1u (5) + 9 45 0.1948732392 5.3027704271 u B3u (3) + 10 96 0.4784144085 13.0183178949 g B2g (7) + 11 4 0.4784144085 13.0183178949 g Ag (1) + 12 86 0.4809245283 13.0866217264 g B3g (6) + 13 60 0.4809245283 13.0866217264 g B1g (4) + 14 5 0.4821413722 13.1197337314 Ag Ag (1) + 15 30 0.7276802955 19.8011875134 Au B2u (2) + 16 72 0.7989133211 21.7395366840 u B1u (5) + 17 46 0.7989133211 21.7395366840 u B3u (3) + 18 6 0.9132369278 24.8504401780 Ag Ag (1) + 19 73 1.3263695373 36.0923500098 u B1u (5) + 20 47 1.3263695373 36.0923500098 u B3u (3) + 21 106 1.3349089979 36.3247205471 u Au (8) + 22 31 1.3349089979 36.3247205471 u B2u (2) + 23 74 1.3402790241 36.4708463866 u B1u (5) + 24 48 1.3402790241 36.4708463866 u B3u (3) + 25 32 1.3420678140 36.5195218359 Au B2u (2) + 26 7 1.5576369375 42.3854559043 Ag Ag (1) + 27 87 1.5602152619 42.4556156778 g B3g (6) + 28 61 1.5602152619 42.4556156778 g B1g (4) + 29 8 1.5724269988 42.7879139335 g Ag (1) + 30 97 1.5724269988 42.7879139335 g B2g (7) + 31 33 2.7385585389 74.5199663663 Au B2u (2) + 32 49 2.7881499279 75.8694166649 u B3u (3) + 33 75 2.7881499279 75.8694166649 u B1u (5) + 34 9 3.6188663528 98.4743598000 g Ag (1) + 35 98 3.6188663528 98.4743598000 g B2g (7) + 36 88 3.6328126175 98.8538569556 g B3g (6) + 37 62 3.6328126175 98.8538569556 g B1g (4) + 38 99 3.6429590301 99.1299548792 g B2g (7) + 39 10 3.6429590301 99.1299548792 g Ag (1) + 40 89 3.6491210352 99.2976315632 g B3g (6) + 41 63 3.6491210352 99.2976315632 g B1g (4) + 42 11 3.6511870051 99.3538494615 Ag Ag (1) + 43 12 3.7977002052 103.3406763208 Ag Ag (1) + 44 76 4.0381216573 109.8828766315 u B1u (5) + 45 50 4.0381216573 109.8828766315 u B3u (3) + 46 34 4.0513131641 110.2418357821 u B2u (2) + 47 107 4.0513131641 110.2418357821 u Au (8) + 48 77 4.0598135366 110.4731426764 u B1u (5) + 49 51 4.0598135366 110.4731426764 u B3u (3) + 50 35 4.0626590696 110.5505735652 Au B2u (2) + 51 13 4.3599347584 118.6398563111 Ag Ag (1) + 52 64 4.3627880142 118.7174973480 g B1g (4) + 53 90 4.3627880142 118.7174973480 g B3g (6) + 54 100 4.3759948509 119.0768736450 g B2g (7) + 55 14 4.3759948509 119.0768736450 g Ag (1) + 56 36 9.3229507780 253.6903880391 Au B2u (2) + 57 52 9.3264264103 253.7849648032 u B3u (3) + 58 78 9.3264264103 253.7849648033 u B1u (5) + 59 101 10.5600269169 287.3529411489 g B2g (7) + 60 15 10.5600269169 287.3529411490 g Ag (1) + 61 91 10.5825040351 287.9645746312 g B3g (6) + 62 65 10.5825040351 287.9645746312 g B1g (4) + 63 102 10.5988548913 288.4095040482 g B2g (7) + 64 16 10.5988548913 288.4095040482 g Ag (1) + 65 66 10.6087836797 288.6796801150 g B1g (4) + 66 92 10.6087836797 288.6796801150 g B3g (6) + 67 17 10.6121129953 288.7702753982 Ag Ag (1) + 68 53 11.8177138791 321.5763432757 u B3u (3) + 69 79 11.8177138791 321.5763432757 u B1u (5) + 70 37 11.8374115435 322.1123439726 u B2u (2) + 71 108 11.8374115435 322.1123439726 u Au (8) + 72 80 11.8497492238 322.4480693226 u B1u (5) + 73 54 11.8497492238 322.4480693226 u B3u (3) + 74 38 11.8539118428 322.5613399443 Au B2u (2) + 75 18 12.6248046589 343.5383999233 g Ag (1) + 76 103 12.6248046589 343.5383999233 g B2g (7) + 77 67 12.6338356863 343.7841466727 g B1g (4) + 78 93 12.6338356863 343.7841466727 g B3g (6) + 79 19 12.6374077093 343.8813463586 Ag Ag (1) + 80 20 16.4115549286 446.5811133528 Ag Ag (1) + 81 55 33.1150355462 901.1059285531 u B3u (3) + 82 81 33.1150355462 901.1059285532 u B1u (5) + 83 39 33.1385093670 901.7446836898 Au B2u (2) + 84 104 46.9976893211 1278.8721430305 g B2g (7) + 85 21 46.9976893211 1278.8721430305 g Ag (1) + 86 94 47.0182614252 1279.4319384413 g B3g (6) + 87 68 47.0182614252 1279.4319384413 g B1g (4) + 88 22 47.0252272630 1279.6214885269 Ag Ag (1) + 89 23 62.9906843432 1714.0636622916 Ag Ag (1) + 90 82 103.2703510589 2810.1291165172 u B1u (5) + 91 56 103.2703510589 2810.1291165172 u B3u (3) + 92 109 103.2877074296 2810.6014073725 u Au (8) + 93 40 103.2877074296 2810.6014073725 u B2u (2) + 94 83 103.2981570535 2810.8857560973 u B1u (5) + 95 57 103.2981570535 2810.8857560974 u B3u (3) + 96 41 103.3016460334 2810.9806960646 Au B2u (2) + 97 58 116.4727816169 3169.3855162406 u B3u (3) + 98 84 116.4727816169 3169.3855162406 u B1u (5) + 99 42 116.4960721112 3170.0192828122 Au B2u (2) + 100 24 198.5028866741 5401.5381552957 g Ag (1) + 101 105 198.5028866741 5401.5381552957 g B2g (7) + 102 69 198.5170256113 5401.9228953376 g B1g (4) + 103 95 198.5170256113 5401.9228953376 g B3g (6) + 104 25 198.5217502984 5402.0514606075 Ag Ag (1) + 105 26 215.5864802940 5866.4063711354 Ag Ag (1) + 106 59 395.0633889008 10750.2213426822 u B3u (3) + 107 85 395.0633889008 10750.2213426822 u B1u (5) + 108 43 395.0761016072 10750.5672730110 Au B2u (2) + 109 27 894.4069370601 24338.0500799609 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 3.09/ 1.92 seconds. +--executable xvscf finished with status 0 in 1.95 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 58779 AO integrals were read. + 104254 MO integrals (Spin case AAAA) were written to HF2AA. + 104254 MO integrals (Spin case BBBB) were written to HF2BB. + 207547 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 269470 AO integrals were read. + 357987 MO integrals (Spin case AAAA) were written to HF2AA. + 357987 MO integrals (Spin case BBBB) were written to HF2BB. + 715974 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 458861 AO integrals were read. + 634683 MO integrals (Spin case AAAA) were written to HF2AA. + 634683 MO integrals (Spin case BBBB) were written to HF2BB. + 1264332 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 971729 AO integrals were read. + 1195752 MO integrals (Spin case AAAA) were written to HF2AA. + 1195752 MO integrals (Spin case BBBB) were written to HF2BB. + 2391504 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7067770 1 56 33.0575827 3 + 2 -1.4047294 1 57 103.2325741 3 + 3 -0.6065883 2 58 103.2776567 3 + 4 -0.7027417 3 59 116.4531320 3 + 5 -0.7027417 5 60 395.0582712 3 + 6 0.1354439 1 61 0.4709508 4 + 7 0.4604798 1 62 1.5002388 4 + 8 0.4741459 1 63 3.6114009 4 + 9 0.8660047 1 64 3.6347709 4 + 10 1.4655158 1 65 4.2669254 4 + 11 1.5102915 1 66 10.5303572 4 + 12 3.5909476 1 67 10.5734850 4 + 13 3.6260078 1 68 12.5563321 4 + 14 3.6376917 1 69 46.9823416 4 + 15 3.7164414 1 70 198.5083968 4 + 16 4.2078530 1 71 0.1324150 5 + 17 4.2856058 1 72 0.6770628 5 + 18 10.4925052 1 73 1.3086710 5 + 19 10.5573287 1 74 1.3309958 5 + 20 10.5788661 1 75 2.6373020 5 + 21 12.4921444 1 76 3.9651034 5 + 22 12.5774100 1 77 4.0210627 5 + 23 16.3480196 1 78 9.2111164 5 + 24 46.9374155 1 79 11.7077592 5 + 25 46.9972349 1 80 11.7906258 5 + 26 62.9647439 1 81 33.0575827 5 + 27 198.4886880 1 82 103.2325741 5 + 28 198.5149466 1 83 103.2776567 5 + 29 215.5785651 1 84 116.4531320 5 + 30 894.4049018 1 85 395.0582712 5 + 31 0.1400647 2 86 0.4709508 6 + 32 0.7111085 2 87 1.5002388 6 + 33 1.3226124 2 88 3.6114009 6 + 34 1.3337745 2 89 3.6347709 6 + 35 2.7046528 2 90 4.2669254 6 + 36 4.0001352 2 91 10.5303572 6 + 37 4.0279528 2 92 10.5734850 6 + 38 9.2894118 2 93 12.5563321 6 + 39 11.7596212 2 94 46.9823416 6 + 40 11.8009083 2 95 198.5083968 6 + 41 33.1190210 2 96 0.4604798 7 + 42 103.2607656 2 97 1.4655158 7 + 43 103.2832832 2 98 3.5909476 7 + 44 116.4885991 2 99 3.6260078 7 + 45 395.0740143 2 100 4.2078530 7 + 46 0.1324150 3 101 10.4925052 7 + 47 0.6770628 3 102 10.5573287 7 + 48 1.3086710 3 103 12.4921444 7 + 49 1.3309958 3 104 46.9374155 7 + 50 2.6373020 3 105 198.4886880 7 + 51 3.9651034 3 106 1.3226124 8 + 52 4.0210627 3 107 4.0001352 8 + 53 9.2111164 3 108 11.7596212 8 + 54 11.7077592 3 109 103.2607656 8 + 55 11.7906258 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6338341 1 56 103.2703511 3 + 2 -1.0858936 1 57 103.2981571 3 + 3 -0.5270182 2 58 116.4727816 3 + 4 0.1460052 1 59 395.0633889 3 + 5 0.4784144 1 60 0.4809245 4 + 6 0.4821414 1 61 1.5602153 4 + 7 0.9132369 1 62 3.6328126 4 + 8 1.5576369 1 63 3.6491210 4 + 9 1.5724270 1 64 4.3627880 4 + 10 3.6188664 1 65 10.5825040 4 + 11 3.6429590 1 66 10.6087837 4 + 12 3.6511870 1 67 12.6338357 4 + 13 3.7977002 1 68 47.0182614 4 + 14 4.3599348 1 69 198.5170256 4 + 15 4.3759949 1 70 0.0611079 5 + 16 10.5600269 1 71 0.1948732 5 + 17 10.5988549 1 72 0.7989133 5 + 18 10.6121130 1 73 1.3263695 5 + 19 12.6248047 1 74 1.3402790 5 + 20 12.6374077 1 75 2.7881499 5 + 21 16.4115549 1 76 4.0381217 5 + 22 46.9976893 1 77 4.0598135 5 + 23 47.0252273 1 78 9.3264264 5 + 24 62.9906843 1 79 11.8177139 5 + 25 198.5028867 1 80 11.8497492 5 + 26 198.5217503 1 81 33.1150355 5 + 27 215.5864803 1 82 103.2703511 5 + 28 894.4069371 1 83 103.2981571 5 + 29 0.1423928 2 84 116.4727816 5 + 30 0.7276803 2 85 395.0633889 5 + 31 1.3349090 2 86 0.4809245 6 + 32 1.3420678 2 87 1.5602153 6 + 33 2.7385585 2 88 3.6328126 6 + 34 4.0513132 2 89 3.6491210 6 + 35 4.0626591 2 90 4.3627880 6 + 36 9.3229508 2 91 10.5825040 6 + 37 11.8374115 2 92 10.6087837 6 + 38 11.8539118 2 93 12.6338357 6 + 39 33.1385094 2 94 47.0182614 6 + 40 103.2877074 2 95 198.5170256 6 + 41 103.3016460 2 96 0.4784144 7 + 42 116.4960721 2 97 1.5724270 7 + 43 395.0761016 2 98 3.6188664 7 + 44 0.0611079 3 99 3.6429590 7 + 45 0.1948732 3 100 4.3759949 7 + 46 0.7989133 3 101 10.5600269 7 + 47 1.3263695 3 102 10.5988549 7 + 48 1.3402790 3 103 12.6248047 7 + 49 2.7881499 3 104 46.9976893 7 + 50 4.0381217 3 105 198.5028867 7 + 51 4.0598135 3 106 1.3349090 8 + 52 9.3264264 3 107 4.0513132 8 + 53 11.8177139 3 108 11.8374115 8 + 54 11.8497492 3 109 103.2877074 8 + 55 33.1150355 3 +------------------------------------------------------------------------ + -20.7067769920239 -1.40472943372069 -0.606588349891053 + -0.702741739462222 -0.702741739462413 0.135443866570992 + 0.460479825978245 0.474145850864263 0.866004659553518 + 1.46551584812335 1.51029153614286 3.59094760954431 + 3.62600781818298 3.63769174032837 3.71644137173858 + 4.20785300268016 4.28560578343509 10.4925052495562 + 10.5573287107452 10.5788660917766 12.4921444169428 + 12.5774100363702 16.3480196249657 46.9374155481512 + 46.9972349181704 62.9647438607762 198.488688007388 + 198.514946606270 215.578565097057 894.404901792295 + 0.140064665188322 0.711108496076740 1.32261241614117 + 1.33377448165646 2.70465282261767 4.00013523293943 + 4.02795275669093 9.28941182367597 11.7596211726247 + 11.8009083322772 33.1190210166389 103.260765568575 + 103.283283172777 116.488599099815 395.074014284116 + 0.132414958357729 0.677062772758000 1.30867097401167 + 1.33099579002920 2.63730198253196 3.96510343406974 + 4.02106274215537 9.21111635660010 11.7077591991291 + 11.7906258159937 33.0575827095937 103.232574137913 + 103.277656731915 116.453132029578 395.058271199687 + 0.470950778181810 1.50023884520460 3.61140092287649 + 3.63477088509157 4.26692535786840 10.5303572066176 + 10.5734850456616 12.5563320678532 46.9823415981479 + 198.508396759909 0.132414958357717 0.677062772757881 + 1.30867097401167 1.33099579002919 2.63730198253195 + 3.96510343406970 4.02106274215535 9.21111635660293 + 11.7077591991291 11.7906258159937 33.0575827095978 + 103.232574137913 103.277656731914 116.453132029579 + 395.058271199688 0.470950778181800 1.50023884520465 + 3.61140092287648 3.63477088509153 4.26692535786839 + 10.5303572066175 10.5734850456616 12.5563320678533 + 46.9823415981476 198.508396759909 0.460479825978228 + 1.46551584812335 3.59094760954432 3.62600781818299 + 4.20785300268016 10.4925052495562 10.5573287107452 + 12.4921444169429 46.9374155481510 198.488688007389 + 1.32261241614117 4.00013523293947 11.7596211726247 + 103.260765568574 + -20.6338340531773 -1.08589361286043 -0.527018205296607 + 0.146005202993242 0.478414408539834 0.482141372180713 + 0.913236927822306 1.55763693749954 1.57242699882210 + 3.61886635282193 3.64295903012448 3.65118700512138 + 3.79770020515570 4.35993475844884 4.37599485092767 + 10.5600269168583 10.5988548913034 10.6121129952605 + 12.6248046588946 12.6374077092543 16.4115549286190 + 46.9976893211002 47.0252272630473 62.9906843432163 + 198.502886674099 198.521750298353 215.586480293957 + 894.406937060058 0.142392752816329 0.727680295496166 + 1.33490899794216 1.34206781401106 2.73855853893323 + 4.05131316411130 4.06265906955657 9.32295077798527 + 11.8374115434562 11.8539118428013 33.1385093669961 + 103.287707429551 103.301646033352 116.496072111209 + 395.076101607203 6.110793547510988E-002 0.194873239228701 + 0.798913321105657 1.32636953730926 1.34027902405600 + 2.78814992790639 4.03812165725922 4.05981353657921 + 9.32642641032403 11.8177138790998 11.8497492237963 + 33.1150355462290 103.270351058932 103.298157053542 + 116.472781616850 395.063388900773 0.480924528314437 + 1.56021526188748 3.63281261751613 3.64912103524929 + 4.36278801422451 10.5825040351032 10.6087836796651 + 12.6338356863070 47.0182614251549 198.517025611333 + 6.110793547509005E-002 0.194873239228694 0.798913321105643 + 1.32636953730925 1.34027902405597 2.78814992790652 + 4.03812165725917 4.05981353657917 9.32642641032767 + 11.8177138790999 11.8497492237963 33.1150355462338 + 103.270351058932 103.298157053542 116.472781616851 + 395.063388900773 0.480924528314428 1.56021526188747 + 3.63281261751612 3.64912103524923 4.36278801422454 + 10.5825040351032 10.6087836796652 12.6338356863071 + 47.0182614251546 198.517025611333 0.478414408539822 + 1.57242699882210 3.61886635282194 3.64295903012447 + 4.37599485092765 10.5600269168582 10.5988548913034 + 12.6248046588946 46.9976893210999 198.502886674099 + 1.33490899794216 4.05131316411134 11.8374115434562 + 103.287707429551 + @CHECKOUT-I, Total execution time (CPU/WALL): 6.87/ 309.28 seconds. +--executable xvtran finished with status 0 in 309.31 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 1895455 + PPPH 366345 + PPHH 18306 + PHPH 11355 + PHHH 1182 + HHHH 33 + + TOTAL 2292676 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2045224 + PPPH 234737 + PPHH 7294 + PHPH 5038 + PHHH 370 + HHHH 13 + + TOTAL 2292676 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 3932135 + PPPH1H 380621 + PPPH2H 226145 + PPHH 22468 + PHPH1P 4870 + PHPH2P 11796 + PHHH1P 530 + PHHH2P 764 + HHHH 28 + + TOTAL 4579357 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.811112819000 a.u. + E2(AA) = -0.038600867717 a.u. + E2(BB) = -0.007021531162 a.u. + E2(AB) = -0.175244702584 a.u. + E2(SINGLE) = -0.004536866629 a.u. + E2(TOT) = -0.220867101462 a.u. + Total MP2 energy = -75.036516787091 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 47 32]-0.01838 [ 5 3 72 32]-0.01838 [ 5 4 72 47]-0.01700 +[ 5 4 97 10] 0.01417 [ 4 3 62 11]-0.01217 [ 5 3 87 11]-0.01217 +[ 5 3 75 32]-0.01168 [ 4 3 50 32]-0.01168 [ 5 4 75 47]-0.01099 +[ 5 4 72 50]-0.01099 [ 5 4 75 50]-0.01080 [ 4 3 47 35]-0.01070 +[ 5 3 72 35]-0.01070 [ 5 3 75 35]-0.01061 [ 4 3 50 35]-0.01061 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6951 symmetry allowed elements): 0.0804947104. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 30 7]-0.01139 [ 3 2 61 44] 0.00851 [ 3 2 87 70] 0.00851 +[ 3 2 61 45] 0.00799 [ 3 2 87 71] 0.00799 [ 3 2 33 7]-0.00709 +[ 3 2 30 4] 0.00666 [ 3 2 30 13] 0.00643 [ 3 2 33 13] 0.00629 +[ 3 2 29 7]-0.00588 [ 3 2 60 44]-0.00521 [ 3 2 86 70]-0.00521 +[ 3 2 90 70]-0.00480 [ 3 2 64 44]-0.00480 [ 3 2 64 45]-0.00477 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2256 symmetry allowed elements): 0.0327422816. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 32 30]-0.03000 [ 4 3 47 30]-0.02172 [ 5 3 72 30]-0.02172 +[ 3 3 35 33]-0.01800 [ 3 2 32 7]-0.01748 [ 3 3 32 33]-0.01649 +[ 2 3 9 30]-0.01634 [ 3 3 35 30]-0.01628 [ 4 2 47 7]-0.01624 +[ 5 2 72 7]-0.01624 [ 3 3 11 8]-0.01613 [ 3 2 87 70] 0.01547 +[ 3 2 62 44] 0.01547 [ 3 3 31 30]-0.01530 [ 4 2 10 44]-0.01519 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 22468 symmetry allowed elements): 0.1544256574. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.25/ 32.57 seconds. +--executable xintprc finished with status 0 in 32.62 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.225466300235 a.u. + The total correlation energy is -0.236804588330 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.79042548E-02. + Largest element of DIIS residual : -0.79042548E-02. + The total correlation energy is -0.239336868665 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.29035959E-02. + Largest element of DIIS residual : -0.17673951E-02. + The total correlation energy is -0.240089005028 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.15447851E-02. + Largest element of DIIS residual : -0.11019868E-02. + The total correlation energy is -0.240271157548 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.43295128E-03. + Largest element of DIIS residual : -0.31875361E-03. + The total correlation energy is -0.240291632467 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.21557542E-03. + Largest element of DIIS residual : -0.14548802E-03. + The total correlation energy is -0.240297754982 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.90215965E-04. + Largest element of DIIS residual : 0.60658722E-04. + The total correlation energy is -0.240300895423 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.27198816E-04. + Largest element of DIIS residual : -0.11254405E-04. + The total correlation energy is -0.240301793582 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.82693830E-05. + Largest element of DIIS residual : -0.54438799E-05. + The total correlation energy is -0.240302087001 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14809827E-05. + Largest element of DIIS residual : 0.12992345E-05. + The total correlation energy is -0.240302121123 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.10719709E-05. + Largest element of DIIS residual : -0.11806875E-05. + The total correlation energy is -0.240302112897 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.26514029E-06. + Largest element of DIIS residual : -0.25935370E-06. + The total correlation energy is -0.240302108022 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.19355056E-06. + Largest element of DIIS residual : -0.93597467E-07. + The total correlation energy is -0.240302105093 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.62577456E-07. + Largest element of DIIS residual : -0.51962216E-07. + The total correlation energy is -0.240302106116 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.28520629E-07. + Largest element of DIIS residual : 0.18394865E-07. + The total correlation energy is -0.240302107716 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.13808042E-07. + Largest element of DIIS residual : -0.13295200E-07. + The total correlation energy is -0.240302108489 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.52799131E-08. + Largest element of DIIS residual : 0.32362113E-08. + The total correlation energy is -0.240302108839 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.13892862E-08. + Largest element of DIIS residual : 0.12839138E-08. + The total correlation energy is -0.240302108852 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.42904621E-09. + Largest element of DIIS residual : -0.54190870E-09. + The total correlation energy is -0.240302108841 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.27286436E-09. + Largest element of DIIS residual : -0.15063833E-09. + The total correlation energy is -0.240302108828 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.96673470E-10. + Largest element of DIIS residual : -0.61513104E-10. + Amplitude equations converged in 20iterations. + The total correlation energy is -0.240302108825 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 11 ] 0.01690 [ 2 9 ] 0.01374 [ 3 32 ] 0.01332 +[ 2 17 ]-0.01036 [ 2 6 ]-0.00889 [ 2 8 ]-0.00860 +[ 3 35 ] 0.00815 [ 3 31 ] 0.00697 [ 2 15 ]-0.00615 +[ 3 37 ]-0.00514 [ 4 46 ]-0.00506 [ 5 71 ]-0.00506 +[ 4 50 ] 0.00442 [ 5 75 ] 0.00442 [ 3 34 ] 0.00431 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 95 symmetry allowed elements): 0.0349635649. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 47 32]-0.01816 [ 5 3 72 32]-0.01816 [ 5 4 72 47]-0.01758 +[ 5 4 97 10] 0.01372 [ 5 3 87 11]-0.01273 [ 4 3 62 11]-0.01273 +[ 4 3 50 32]-0.01159 [ 5 3 75 32]-0.01159 [ 5 4 72 50]-0.01148 +[ 5 4 75 47]-0.01148 [ 5 4 75 50]-0.01109 [ 5 3 72 35]-0.01103 +[ 4 3 47 35]-0.01103 [ 4 3 50 35]-0.01071 [ 5 3 75 35]-0.01071 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 6951 symmetry allowed elements): 0.0810533782. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 3 29 ]-0.02276 [ 3 30 ]-0.01935 [ 2 4 ] 0.01681 +[ 2 7 ]-0.01601 [ 2 8 ]-0.01463 [ 2 6 ] 0.00880 +[ 2 14 ] 0.00844 [ 3 32 ]-0.00412 [ 3 35 ] 0.00404 +[ 3 36 ] 0.00245 [ 3 38 ]-0.00161 [ 3 33 ] 0.00159 +[ 2 20 ]-0.00153 [ 2 21 ] 0.00091 [ 2 13 ] 0.00076 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 65 symmetry allowed elements): 0.0429396036. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 30 7]-0.00967 [ 3 2 87 70] 0.00952 [ 3 2 61 44] 0.00952 +[ 3 2 61 45] 0.00890 [ 3 2 87 71] 0.00890 [ 3 2 86 70]-0.00674 +[ 3 2 60 44]-0.00674 [ 3 2 30 4] 0.00604 [ 3 2 33 7]-0.00599 +[ 3 2 60 45]-0.00596 [ 3 2 86 71]-0.00596 [ 3 2 29 7]-0.00532 +[ 3 2 61 46] 0.00531 [ 3 2 87 72] 0.00531 [ 3 2 33 13] 0.00528 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2256 symmetry allowed elements): 0.0332224783. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 32 30]-0.03373 [ 4 3 47 30]-0.02358 [ 5 3 72 30]-0.02358 +[ 3 3 35 30]-0.01931 [ 3 3 35 33]-0.01905 [ 4 2 10 44]-0.01886 +[ 4 2 97 70] 0.01886 [ 5 2 97 44] 0.01886 [ 5 2 10 70] 0.01886 +[ 3 3 32 33]-0.01849 [ 2 3 9 30]-0.01846 [ 3 2 87 70] 0.01831 +[ 3 2 62 44] 0.01831 [ 3 2 32 7]-0.01802 [ 3 3 11 8]-0.01789 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 22468 symmetry allowed elements): 0.1786963529. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.225466300235 -75.036579119234 DIIS + 1 -0.236804588330 -75.047917407329 DIIS + 2 -0.239336868665 -75.050449687664 DIIS + 3 -0.240089005028 -75.051201824027 DIIS + 4 -0.240271157548 -75.051383976548 DIIS + 5 -0.240291632467 -75.051404451467 DIIS + 6 -0.240297754982 -75.051410573982 DIIS + 7 -0.240300895423 -75.051413714422 DIIS + 8 -0.240301793582 -75.051414612581 DIIS + 9 -0.240302087001 -75.051414906001 DIIS + 10 -0.240302121123 -75.051414940122 DIIS + 11 -0.240302112897 -75.051414931897 DIIS + 12 -0.240302108022 -75.051414927022 DIIS + 13 -0.240302105093 -75.051414924092 DIIS + 14 -0.240302106116 -75.051414925116 DIIS + 15 -0.240302107716 -75.051414926716 DIIS + 16 -0.240302108489 -75.051414927489 DIIS + 17 -0.240302108839 -75.051414927838 DIIS + 18 -0.240302108852 -75.051414927852 DIIS + 19 -0.240302108841 -75.051414927840 DIIS + 20 -0.240302108825 -75.051414927825 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000029059491681 + @TRPS2-I, E4ST B 0.000008602818488 + E(CCSD) = -75.051414927825 + E(CCSD(T)) = -75.055771660635 + @CHECKOUT-I, Total execution time (CPU/WALL): 8.46/ 4.87 seconds. +--executable xvcc finished with status 0 in 4.90 seconds (walltime). + The final electronic energy is -75.055771660634662 a.u. + This computation required 355.98 seconds (walltime). +Program finished with exit code 0 at: Sat Mar 16 08:16:47 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/AE/aCVTZ-EMSL_CCSDT.txt b/O/NR/CFOUR-CFOUR/AE/aCVTZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..f3b1419 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/AE/aCVTZ-EMSL_CCSDT.txt @@ -0,0 +1,1203 @@ +Starting run at: Mon Mar 18 12:04:43 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra582 + Mon Mar 18 12:04:44 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.21/ 0.73 seconds. +--executable xjoda finished with status 0 in 0.83 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.84500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 21.0320000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 15.1590000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.4370000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.8580000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 7264 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48325 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30317 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.19/ 0.47 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.22/ 0.51 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.59 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -67.073919708779457 0.5407590638D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -69.184237957543942 0.5407161507D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.570340702217379 0.2509697210D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -73.016841247218991 0.2470719830D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.467532280732797 0.1569703491D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.794187502018161 0.5945060364D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.806128279986368 0.9652392161D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.806489957531753 0.2398993792D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.806562106793649 0.1181042178D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.806582546071510 0.4369460080D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.806582851023848 0.7318767815D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.806582852264683 0.2648689690D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.806582852265961 0.1884735950D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.806582852266089 0.9334947038D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.806582852266231 0.2125297038D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.806582852266345 0.5374375689D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.806582852266502 0.1727808677D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.806582852266402 0.4588888124D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7086888596 -563.5120722685 Ag Ag (1) + 2 2 -1.4057493454 -38.2523844017 Ag Ag (1) + 3 40 -0.7027714695 -19.1233839001 u B1u (5) + 4 26 -0.7027714695 -19.1233839001 u B3u (3) + 5 16 -0.6067137332 -16.5095200069 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 0.1522475599 4.1428667252 Ag Ag (1) + 7 41 0.1533213039 4.1720847826 u B1u (5) + 8 27 0.1533213039 4.1720847826 u B3u (3) + 9 17 0.1628486654 4.4313374699 Au B2u (2) + 10 4 0.6222391021 16.9319867740 g Ag (1) + 11 54 0.6222391021 16.9319867740 g B2g (7) + 12 50 0.6381969211 17.3662211058 g B3g (6) + 13 36 0.6381969211 17.3662211058 g B1g (4) + 14 5 0.6427869473 17.4911220677 Ag Ag (1) + 15 42 0.8665822368 23.5809014925 u B1u (5) + 16 28 0.8665822368 23.5809014925 u B3u (3) + 17 18 0.9105227059 24.7765824459 Au B2u (2) + 18 6 1.0750518593 29.2536483183 Ag Ag (1) + 19 29 1.9950822039 54.2889467649 u B3u (3) + 20 43 1.9950822039 54.2889467649 u B1u (5) + 21 58 2.0173349164 54.8944738550 u Au (8) + 22 19 2.0173349164 54.8944738550 u B2u (2) + 23 30 2.0305510159 55.2541022060 u B3u (3) + 24 44 2.0305510159 55.2541022060 u B1u (5) + 25 20 2.0348893538 55.3721543822 Au B2u (2) + 26 55 2.0405260435 55.5255365081 g B2g (7) + 27 7 2.0405260435 55.5255365081 g Ag (1) + 28 37 2.0870191722 56.7906788579 g B1g (4) + 29 51 2.0870191722 56.7906788579 g B3g (6) + 30 8 2.1006465927 57.1614998215 Ag Ag (1) + 31 45 3.9298894048 106.9377273125 u B1u (5) + 32 31 3.9298894048 106.9377273125 u B3u (3) + 33 21 4.0063842965 109.0192591385 Au B2u (2) + 34 9 5.1026006414 138.8488223904 Ag Ag (1) + 35 32 6.3351947062 172.3894120629 u B3u (3) + 36 46 6.3351947062 172.3894120629 u B1u (5) + 37 59 6.3809626174 173.6348202428 u Au (8) + 38 22 6.3809626174 173.6348202428 u B2u (2) + 39 47 6.4081723662 174.3752351505 u B1u (5) + 40 33 6.4081723662 174.3752351505 u B3u (3) + 41 23 6.4171200051 174.6187127829 Au B2u (2) + 42 10 6.8302955275 185.8617903340 g Ag (1) + 43 56 6.8302955275 185.8617903340 g B2g (7) + 44 38 6.8967971617 187.6713917987 g B1g (4) + 45 52 6.8967971617 187.6713917987 g B3g (6) + 46 11 6.9189115828 188.2731557908 Ag Ag (1) + 47 34 25.8771185486 704.1521941123 u B3u (3) + 48 48 25.8771185486 704.1521941123 u B1u (5) + 49 24 25.9340318823 705.7008846562 Au B2u (2) + 50 12 27.9569505815 760.7473009683 Ag Ag (1) + 51 13 43.7635679168 1190.8672255356 g Ag (1) + 52 57 43.7635679168 1190.8672255356 g B2g (7) + 53 53 43.8063696190 1192.0319190646 g B3g (6) + 54 39 43.8063696190 1192.0319190646 g B1g (4) + 55 14 43.8206920800 1192.4216530428 Ag Ag (1) + 56 35 138.1126267234 3758.2356381518 u B3u (3) + 57 49 138.1126267234 3758.2356381518 u B1u (5) + 58 25 138.1384708195 3758.9388917601 Au B2u (2) + 59 15 148.2534590327 4034.1817141146 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6358212917 -561.5292449431 Ag Ag (1) + 2 2 -1.0870910294 -29.5812507914 Ag Ag (1) + 3 16 -0.5271750405 -14.3451621452 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 40 0.0633217473 1.7230723446 u B1u (5) + 5 26 0.0633217473 1.7230723446 u B3u (3) + 6 3 0.1650601563 4.4915151982 Ag Ag (1) + 7 17 0.1660227162 4.5177077826 Au B2u (2) + 8 41 0.2240210117 6.0959216392 u B1u (5) + 9 27 0.2240210117 6.0959216392 u B3u (3) + 10 4 0.6583366982 17.9142523006 Gg Ag (1) + 11 54 0.6583366982 17.9142523006 Gg B2g (7) + 12 50 0.6583442426 17.9144575954 Gg B3g (6) + 13 36 0.6583442426 17.9144575954 Gg B1g (4) + 14 5 0.6589250827 17.9302630559 Ag Ag (1) + 15 18 0.9331458598 25.3921897600 Au B2u (2) + 16 28 1.0128672300 27.5615185299 u B3u (3) + 17 42 1.0128672300 27.5615185299 u B1u (5) + 18 6 1.1333230480 30.8392879748 Ag Ag (1) + 19 29 2.0339690620 55.3471119695 u B3u (3) + 20 43 2.0339690620 55.3471119695 u B1u (5) + 21 58 2.0444387261 55.6320060147 u Au (8) + 22 19 2.0444387261 55.6320060147 u B2u (2) + 23 30 2.0510904665 55.8130090726 u B3u (3) + 24 44 2.0510904665 55.8130090726 u B1u (5) + 25 20 2.0533097907 55.8733999549 Au B2u (2) + 26 7 2.1658802200 58.9365970655 Ag Ag (1) + 27 37 2.1703841539 59.0591553370 g B1g (4) + 28 51 2.1703841539 59.0591553370 g B3g (6) + 29 55 2.1890862997 59.5680665962 g B2g (7) + 30 8 2.1890862997 59.5680665962 g Ag (1) + 31 21 4.0452466717 110.0767581321 Au B2u (2) + 32 45 4.0946393537 111.4208013375 u B1u (5) + 33 31 4.0946393537 111.4208013375 u B3u (3) + 34 9 5.1893072064 141.2082279743 Ag Ag (1) + 35 32 6.4389535295 175.2128331848 u B3u (3) + 36 46 6.4389535295 175.2128331848 u B1u (5) + 37 22 6.4539398639 175.6206320766 u B2u (2) + 38 59 6.4539398639 175.6206320766 u Au (8) + 39 47 6.4635450874 175.8820034968 u B1u (5) + 40 33 6.4635450874 175.8820034968 u B3u (3) + 41 23 6.4667657243 175.9696414815 Au B2u (2) + 42 10 6.9978243962 190.4204826111 Ag Ag (1) + 43 38 7.0003032894 190.4879367236 g B1g (4) + 44 52 7.0003032894 190.4879367236 g B3g (6) + 45 56 7.0104053271 190.7628271443 g B2g (7) + 46 11 7.0104053271 190.7628271443 g Ag (1) + 47 48 25.9545181121 706.2583433095 u B1u (5) + 48 34 25.9545181121 706.2583433095 u B3u (3) + 49 24 25.9562033829 706.3042018617 Au B2u (2) + 50 12 28.0055225217 762.0690106551 Ag Ag (1) + 51 57 43.8377998189 1192.8871782838 g B2g (7) + 52 13 43.8377998189 1192.8871782838 g Ag (1) + 53 53 43.8498093396 1193.2139739566 g B3g (6) + 54 39 43.8498093396 1193.2139739566 g B1g (4) + 55 14 43.8538840098 1193.3248513696 Ag Ag (1) + 56 49 138.1298866696 3758.7053051651 u B1u (5) + 57 35 138.1298866696 3758.7053051651 u B3u (3) + 58 25 138.1446524903 3759.1071035740 Au B2u (2) + 59 15 148.2662098474 4034.5286814222 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.38/ 0.48 seconds. +--executable xvscf finished with status 0 in 0.55 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7264 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30317 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48325 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7086889 1 31 2.0305510 3 + 2 -1.4057493 1 32 3.9298894 3 + 3 -0.6067137 2 33 6.3351947 3 + 4 -0.7027715 3 34 6.4081724 3 + 5 -0.7027715 5 35 25.8771185 3 + 6 0.1522476 1 36 138.1126267 3 + 7 0.6222391 1 37 0.6381969 4 + 8 0.6427869 1 38 2.0870192 4 + 9 1.0750519 1 39 6.8967972 4 + 10 2.0405260 1 40 43.8063696 4 + 11 2.1006466 1 41 0.1533213 5 + 12 5.1026006 1 42 0.8665822 5 + 13 6.8302955 1 43 1.9950822 5 + 14 6.9189116 1 44 2.0305510 5 + 15 27.9569506 1 45 3.9298894 5 + 16 43.7635679 1 46 6.3351947 5 + 17 43.8206921 1 47 6.4081724 5 + 18 148.2534590 1 48 25.8771185 5 + 19 0.1628487 2 49 138.1126267 5 + 20 0.9105227 2 50 0.6381969 6 + 21 2.0173349 2 51 2.0870192 6 + 22 2.0348894 2 52 6.8967972 6 + 23 4.0063843 2 53 43.8063696 6 + 24 6.3809626 2 54 0.6222391 7 + 25 6.4171200 2 55 2.0405260 7 + 26 25.9340319 2 56 6.8302955 7 + 27 138.1384708 2 57 43.7635679 7 + 28 0.1533213 3 58 2.0173349 8 + 29 0.8665822 3 59 6.3809626 8 + 30 1.9950822 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6358213 1 31 4.0946394 3 + 2 -1.0870910 1 32 6.4389535 3 + 3 -0.5271750 2 33 6.4635451 3 + 4 0.1650602 1 34 25.9545181 3 + 5 0.6583367 1 35 138.1298867 3 + 6 0.6589251 1 36 0.6583442 4 + 7 1.1333230 1 37 2.1703842 4 + 8 2.1658802 1 38 7.0003033 4 + 9 2.1890863 1 39 43.8498093 4 + 10 5.1893072 1 40 0.0633217 5 + 11 6.9978244 1 41 0.2240210 5 + 12 7.0104053 1 42 1.0128672 5 + 13 28.0055225 1 43 2.0339691 5 + 14 43.8377998 1 44 2.0510905 5 + 15 43.8538840 1 45 4.0946394 5 + 16 148.2662098 1 46 6.4389535 5 + 17 0.1660227 2 47 6.4635451 5 + 18 0.9331459 2 48 25.9545181 5 + 19 2.0444387 2 49 138.1298867 5 + 20 2.0533098 2 50 0.6583442 6 + 21 4.0452467 2 51 2.1703842 6 + 22 6.4539399 2 52 7.0003033 6 + 23 6.4667657 2 53 43.8498093 6 + 24 25.9562034 2 54 0.6583367 7 + 25 138.1446525 2 55 2.1890863 7 + 26 0.0633217 3 56 7.0104053 7 + 27 0.2240210 3 57 43.8377998 7 + 28 1.0128672 3 58 2.0444387 8 + 29 2.0339691 3 59 6.4539399 8 + 30 2.0510905 3 +------------------------------------------------------------------------ + -20.7086888595503 -1.40574934539149 -0.606713733153191 + -0.702771469535878 -0.702771469535902 0.152247559937910 + 0.622239102109847 0.642786947305732 1.07505185930201 + 2.04052604352625 2.10064659268697 5.10260064140799 + 6.83029552749650 6.91891158282071 27.9569505815105 + 43.7635679167849 43.8206920800203 148.253459032686 + 0.162848665382369 0.910522705946028 2.01733491635079 + 2.03488935377744 4.00638429645167 6.38096261738882 + 6.41712000511291 25.9340318822656 138.138470819535 + 0.153321303857222 0.866582236774838 1.99508220390175 + 2.03055101586626 3.92988940475830 6.33519470615693 + 6.40817236622155 25.8771185485661 138.112626723411 + 0.638196921140313 2.08701917220064 6.89679716168600 + 43.8063696189951 0.153321303857215 0.866582236774829 + 1.99508220390177 2.03055101586626 3.92988940475814 + 6.33519470615695 6.40817236622153 25.8771185485662 + 138.112626723411 0.638196921140310 2.08701917220065 + 6.89679716168602 43.8063696189951 0.622239102109851 + 2.04052604352625 6.83029552749652 43.7635679167850 + 2.01733491635078 6.38096261738881 + -20.6358212917270 -1.08709102938940 -0.527175040471865 + 0.165060156337115 0.658336698184926 0.658925082650990 + 1.13332304798626 2.16588022002109 2.18908629967751 + 5.18930720641926 6.99782439620704 7.01040532706997 + 28.0055225216927 43.8377998188732 43.8538840097941 + 148.266209847392 0.166022716163262 0.933145859829841 + 2.04443872613536 2.05330979074473 4.04524667173445 + 6.45393986388041 6.46676572428405 25.9562033829463 + 138.144652490325 6.332174734783040E-002 0.224021011706654 + 1.01286723003942 2.03396906198873 2.05109046652245 + 4.09463935367281 6.43895352945630 6.46354508741227 + 25.9545181120600 138.129886669602 0.658344242631508 + 2.17038415389681 7.00030328937975 43.8498093395931 + 6.332174734782896E-002 0.224021011706652 1.01286723003942 + 2.03396906198874 2.05109046652245 4.09463935367258 + 6.43895352945631 6.46354508741226 25.9545181120600 + 138.129886669601 0.658344242631503 2.17038415389682 + 7.00030328937976 43.8498093395930 0.658336698184933 + 2.18908629967751 7.01040532706997 43.8377998188731 + 2.04443872613535 6.45393986388041 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.32/ 1.89 seconds. +--executable xvtran finished with status 0 in 1.96 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 143308 + PPPH 52948 + PPHH 5125 + PHPH 3237 + PHHH 636 + HHHH 33 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 165591 + PPPH 35796 + PPHH 2159 + PHPH 1526 + PHHH 202 + HHHH 13 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 306504 + PPPH1H 56922 + PPPH2H 33382 + PPHH 6352 + PHPH1P 1430 + PHPH2P 3482 + PHHH1P 290 + PHHH2P 414 + HHHH 28 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.806582852266 a.u. + E2(AA) = -0.036903793213 a.u. + E2(BB) = -0.006657549300 a.u. + E2(AB) = -0.160482388496 a.u. + E2(SINGLE) = -0.004490955936 a.u. + E2(TOT) = -0.204043731008 a.u. + Total MP2 energy = -75.015117539211 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 42 20]-0.02057 [ 4 3 29 20]-0.02057 [ 5 4 42 29]-0.01949 +[ 5 4 55 10] 0.01494 [ 5 3 51 11]-0.01265 [ 4 3 38 11]-0.01265 +[ 3 2 20 9]-0.01155 [ 5 3 42 19]-0.01153 [ 4 3 29 19]-0.01153 +[ 5 2 42 9]-0.01081 [ 4 2 29 9]-0.01081 [ 4 3 28 20]-0.01025 +[ 5 3 41 20]-0.01025 [ 5 3 45 20]-0.00967 [ 4 3 32 20]-0.00967 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1888 symmetry allowed elements): 0.0800858102. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 18 7]-0.01245 [ 3 2 37 26] 0.00855 [ 3 2 51 40] 0.00855 +[ 3 2 51 41] 0.00784 [ 3 2 37 27] 0.00784 [ 3 2 18 4] 0.00737 +[ 3 2 50 40]-0.00718 [ 3 2 36 26]-0.00718 [ 3 2 17 7]-0.00684 +[ 3 2 21 7]-0.00620 [ 3 2 50 41]-0.00600 [ 3 2 36 27]-0.00600 +[ 3 2 18 10] 0.00555 [ 3 2 21 10] 0.00521 [ 3 2 17 4] 0.00493 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 633 symmetry allowed elements): 0.0325219299. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 20 18]-0.03349 [ 5 3 42 18]-0.02452 [ 4 3 29 18]-0.02452 +[ 3 2 20 7]-0.01964 [ 5 2 42 7]-0.01862 [ 4 2 29 7]-0.01862 +[ 2 3 9 18]-0.01850 [ 3 3 19 18]-0.01755 [ 3 3 20 17]-0.01722 +[ 3 3 11 8]-0.01693 [ 3 2 38 26] 0.01599 [ 3 2 51 40] 0.01599 +[ 4 2 10 26]-0.01597 [ 4 2 55 40] 0.01597 [ 5 2 55 26] 0.01597 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6352 symmetry allowed elements): 0.1523657848. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.59/ 54.37 seconds. +--executable xintprc finished with status 0 in 54.46 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.208596641248 a.u. + transposing abij + The total correlation energy is -0.224840755423 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.93385713E-02. + Largest element of DIIS residual : -0.93385713E-02. + transposing abij + The total correlation energy is -0.228053160031 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.42632359E-02. + Largest element of DIIS residual : -0.21376986E-02. + transposing abij + The total correlation energy is -0.229246516888 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.14885408E-02. + Largest element of DIIS residual : -0.91875990E-03. + transposing abij + The total correlation energy is -0.229465047499 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.69463268E-03. + Largest element of DIIS residual : -0.49209746E-03. + transposing abij + The total correlation energy is -0.229508214638 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.35255424E-03. + Largest element of DIIS residual : -0.22517977E-03. + transposing abij + The total correlation energy is -0.229527380300 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.11911510E-03. + Largest element of DIIS residual : 0.69118623E-04. + transposing abij + The total correlation energy is -0.229532682627 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.35215739E-04. + Largest element of DIIS residual : 0.10951842E-04. + transposing abij + The total correlation energy is -0.229536452419 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.66031020E-05. + Largest element of DIIS residual : 0.57109022E-05. + transposing abij + The total correlation energy is -0.229536344126 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.43201158E-05. + Largest element of DIIS residual : -0.27241964E-05. + transposing abij + The total correlation energy is -0.229536191713 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.90959284E-06. + Largest element of DIIS residual : -0.75807022E-06. + transposing abij + The total correlation energy is -0.229536095719 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.53191873E-06. + Largest element of DIIS residual : 0.45362685E-06. + transposing abij + The total correlation energy is -0.229536123352 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.14178788E-06. + Largest element of DIIS residual : -0.12842713E-06. + transposing abij + The total correlation energy is -0.229536125525 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.54484903E-07. + Largest element of DIIS residual : 0.29798193E-07. + transposing abij + The total correlation energy is -0.229536130509 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.32917253E-07. + Largest element of DIIS residual : -0.11342178E-07. + transposing abij + The total correlation energy is -0.229536132869 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.11974468E-07. + Largest element of DIIS residual : 0.36471759E-08. + transposing abij + The total correlation energy is -0.229536133580 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.34166218E-08. + Largest element of DIIS residual : 0.13205568E-08. + transposing abij + The total correlation energy is -0.229536133877 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.24249264E-09. + Largest element of DIIS residual : -0.22336054E-09. + transposing abij + The total correlation energy is -0.229536133969 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.16278246E-08. + Largest element of DIIS residual : -0.20561906E-09. + transposing abij + The total correlation energy is -0.229536134000 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.23822714E-08. + Largest element of DIIS residual : -0.19382533E-09. + transposing abij + The total correlation energy is -0.229536134011 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.29012158E-08. + Largest element of DIIS residual : 0.16373006E-09. + transposing abij + The total correlation energy is -0.229536134008 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.32832888E-08. + Largest element of DIIS residual : 0.19783683E-09. + transposing abij + The total correlation energy is -0.229536134051 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.24549729E-08. + Largest element of DIIS residual : 0.17025182E-09. + transposing abij + The total correlation energy is -0.229536134069 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.21709989E-08. + Largest element of DIIS residual : -0.93639742E-10. + transposing abij + The total correlation energy is -0.229536134206 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.53561376E-09. + Largest element of DIIS residual : -0.34995377E-10. + transposing abij + The total correlation energy is -0.229536134185 a.u. + Convergence information after 25 iterations: + Largest element of residual vector : -0.10119921E-09. + Largest element of DIIS residual : -0.18033067E-10. + transposing abij + The total correlation energy is -0.229536134189 a.u. + Convergence information after 26 iterations: + Largest element of residual vector : -0.66952765E-10. + Largest element of DIIS residual : -0.80334951E-11. + Amplitude equations converged in 26iterations. + The total correlation energy is -0.229536134193 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 11 ] 0.01728 [ 2 9 ] 0.01387 [ 3 20 ] 0.01279 +[ 2 8 ]-0.01178 [ 2 6 ]-0.00952 [ 3 19 ] 0.00654 +[ 2 14 ] 0.00615 [ 5 41 ]-0.00593 [ 4 28 ]-0.00593 +[ 3 22 ]-0.00557 [ 3 23 ] 0.00546 [ 3 25 ] 0.00415 +[ 2 12 ]-0.00409 [ 4 32 ] 0.00375 [ 5 45 ] 0.00375 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 53 symmetry allowed elements): 0.0341184991. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 42 20]-0.02167 [ 4 3 29 20]-0.02167 [ 5 4 42 29]-0.02122 +[ 5 4 55 10] 0.01491 [ 5 3 51 11]-0.01357 [ 4 3 38 11]-0.01357 +[ 4 3 29 19]-0.01216 [ 5 3 42 19]-0.01216 [ 3 2 20 9]-0.01166 +[ 4 2 29 9]-0.01150 [ 5 2 42 9]-0.01150 [ 4 3 28 20]-0.01130 +[ 5 3 41 20]-0.01130 [ 5 4 42 28]-0.01091 [ 5 4 41 29]-0.01091 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1888 symmetry allowed elements): 0.0841400156. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 3 17 ]-0.02752 [ 2 4 ] 0.01868 [ 3 18 ]-0.01776 +[ 2 7 ]-0.01526 [ 2 8 ]-0.01429 [ 2 6 ] 0.01139 +[ 2 11 ]-0.00498 [ 3 20 ] 0.00476 [ 3 21 ] 0.00353 +[ 3 23 ]-0.00325 [ 1 11 ]-0.00065 [ 3 24 ]-0.00064 +[ 1 10 ] 0.00056 [ 2 13 ] 0.00052 [ 2 10 ]-0.00049 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 35 symmetry allowed elements): 0.0454061828. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 18 7]-0.01102 [ 3 2 50 40]-0.01007 [ 3 2 36 26]-0.01007 +[ 3 2 51 40] 0.00957 [ 3 2 37 26] 0.00957 [ 3 2 51 41] 0.00868 +[ 3 2 37 27] 0.00868 [ 3 2 50 41]-0.00837 [ 3 2 36 27]-0.00837 +[ 3 2 18 4] 0.00725 [ 3 2 17 7]-0.00671 [ 3 2 17 4] 0.00558 +[ 3 2 21 7]-0.00543 [ 3 2 37 28] 0.00504 [ 3 2 51 42] 0.00504 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 633 symmetry allowed elements): 0.0352086293. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 20 18]-0.03954 [ 5 3 42 18]-0.02797 [ 4 3 29 18]-0.02797 +[ 3 3 20 17]-0.02236 [ 2 3 9 18]-0.02140 [ 3 2 20 7]-0.02118 +[ 3 3 19 18]-0.02087 [ 5 2 42 7]-0.02040 [ 4 2 29 7]-0.02040 +[ 4 2 10 26]-0.02022 [ 4 2 55 40] 0.02022 [ 5 2 55 26] 0.02022 +[ 5 2 10 40] 0.02022 [ 3 2 51 40] 0.01972 [ 3 2 38 26] 0.01972 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6352 symmetry allowed elements): 0.1854585791. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.208596641248 -75.015179493514 DIIS + 1 -0.224840755423 -75.031423607690 DIIS + 2 -0.228053160031 -75.034636012298 DIIS + 3 -0.229246516888 -75.035829369154 DIIS + 4 -0.229465047499 -75.036047899765 DIIS + 5 -0.229508214638 -75.036091066904 DIIS + 6 -0.229527380300 -75.036110232566 DIIS + 7 -0.229532682627 -75.036115534893 DIIS + 8 -0.229536452419 -75.036119304685 DIIS + 9 -0.229536344126 -75.036119196392 DIIS + 10 -0.229536191713 -75.036119043979 DIIS + 11 -0.229536095719 -75.036118947986 DIIS + 12 -0.229536123352 -75.036118975618 DIIS + 13 -0.229536125525 -75.036118977791 DIIS + 14 -0.229536130509 -75.036118982775 DIIS + 15 -0.229536132869 -75.036118985135 DIIS + 16 -0.229536133580 -75.036118985847 DIIS + 17 -0.229536133877 -75.036118986143 DIIS + 18 -0.229536133969 -75.036118986236 DIIS + 19 -0.229536134000 -75.036118986266 DIIS + 20 -0.229536134011 -75.036118986278 DIIS + 21 -0.229536134008 -75.036118986275 DIIS + 22 -0.229536134051 -75.036118986317 DIIS + 23 -0.229536134069 -75.036118986335 DIIS + 24 -0.229536134206 -75.036118986473 DIIS + 25 -0.229536134185 -75.036118986451 DIIS + 26 -0.229536134193 -75.036118986460 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.80658285226640 a.u. + The correlation energy is -0.22953613419339 a.u. + The total energy is -75.03611898645980 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 40.84/ 48.66 seconds. +--executable xvcc finished with status 0 in 48.75 seconds (walltime). + The final electronic energy is -75.036118986459797 a.u. + This computation required 107.27 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 18 12:06:31 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/AE/aCVTZ-EMSL_CCSDpT.txt b/O/NR/CFOUR-CFOUR/AE/aCVTZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..05b5581 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/AE/aCVTZ-EMSL_CCSDpT.txt @@ -0,0 +1,1143 @@ +Starting run at: Mon Mar 18 11:58:41 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra736 + Mon Mar 18 11:58:42 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +#FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.19/ 0.39 seconds. +--executable xjoda finished with status 0 in 0.49 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.84500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 21.0320000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 15.1590000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.4370000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.8580000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.02 SECONDS. + @TWOEL-I, 7264 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48325 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30317 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.21/ 0.21 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.58 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.66 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.19/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -67.073919708779457 0.5407590638D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -69.184237957543942 0.5407161507D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.570340702217379 0.2509697210D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -73.016841247218991 0.2470719830D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.467532280732797 0.1569703491D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.794187502018161 0.5945060364D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.806128279986368 0.9652392161D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.806489957531753 0.2398993792D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.806562106793649 0.1181042178D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.806582546071510 0.4369460080D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.806582851023848 0.7318767815D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.806582852264683 0.2648689690D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.806582852265961 0.1884735950D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.806582852266089 0.9334947038D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.806582852266231 0.2125297038D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.806582852266345 0.5374375689D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.806582852266502 0.1727808677D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.806582852266402 0.4588888124D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7086888596 -563.5120722685 Ag Ag (1) + 2 2 -1.4057493454 -38.2523844017 Ag Ag (1) + 3 40 -0.7027714695 -19.1233839001 u B1u (5) + 4 26 -0.7027714695 -19.1233839001 u B3u (3) + 5 16 -0.6067137332 -16.5095200069 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 0.1522475599 4.1428667252 Ag Ag (1) + 7 41 0.1533213039 4.1720847826 u B1u (5) + 8 27 0.1533213039 4.1720847826 u B3u (3) + 9 17 0.1628486654 4.4313374699 Au B2u (2) + 10 4 0.6222391021 16.9319867740 g Ag (1) + 11 54 0.6222391021 16.9319867740 g B2g (7) + 12 50 0.6381969211 17.3662211058 g B3g (6) + 13 36 0.6381969211 17.3662211058 g B1g (4) + 14 5 0.6427869473 17.4911220677 Ag Ag (1) + 15 42 0.8665822368 23.5809014925 u B1u (5) + 16 28 0.8665822368 23.5809014925 u B3u (3) + 17 18 0.9105227059 24.7765824459 Au B2u (2) + 18 6 1.0750518593 29.2536483183 Ag Ag (1) + 19 29 1.9950822039 54.2889467649 u B3u (3) + 20 43 1.9950822039 54.2889467649 u B1u (5) + 21 58 2.0173349164 54.8944738550 u Au (8) + 22 19 2.0173349164 54.8944738550 u B2u (2) + 23 30 2.0305510159 55.2541022060 u B3u (3) + 24 44 2.0305510159 55.2541022060 u B1u (5) + 25 20 2.0348893538 55.3721543822 Au B2u (2) + 26 55 2.0405260435 55.5255365081 g B2g (7) + 27 7 2.0405260435 55.5255365081 g Ag (1) + 28 37 2.0870191722 56.7906788579 g B1g (4) + 29 51 2.0870191722 56.7906788579 g B3g (6) + 30 8 2.1006465927 57.1614998215 Ag Ag (1) + 31 45 3.9298894048 106.9377273125 u B1u (5) + 32 31 3.9298894048 106.9377273125 u B3u (3) + 33 21 4.0063842965 109.0192591385 Au B2u (2) + 34 9 5.1026006414 138.8488223904 Ag Ag (1) + 35 32 6.3351947062 172.3894120629 u B3u (3) + 36 46 6.3351947062 172.3894120629 u B1u (5) + 37 59 6.3809626174 173.6348202428 u Au (8) + 38 22 6.3809626174 173.6348202428 u B2u (2) + 39 47 6.4081723662 174.3752351505 u B1u (5) + 40 33 6.4081723662 174.3752351505 u B3u (3) + 41 23 6.4171200051 174.6187127829 Au B2u (2) + 42 10 6.8302955275 185.8617903340 g Ag (1) + 43 56 6.8302955275 185.8617903340 g B2g (7) + 44 38 6.8967971617 187.6713917987 g B1g (4) + 45 52 6.8967971617 187.6713917987 g B3g (6) + 46 11 6.9189115828 188.2731557908 Ag Ag (1) + 47 34 25.8771185486 704.1521941123 u B3u (3) + 48 48 25.8771185486 704.1521941123 u B1u (5) + 49 24 25.9340318823 705.7008846562 Au B2u (2) + 50 12 27.9569505815 760.7473009683 Ag Ag (1) + 51 13 43.7635679168 1190.8672255356 g Ag (1) + 52 57 43.7635679168 1190.8672255356 g B2g (7) + 53 53 43.8063696190 1192.0319190646 g B3g (6) + 54 39 43.8063696190 1192.0319190646 g B1g (4) + 55 14 43.8206920800 1192.4216530428 Ag Ag (1) + 56 35 138.1126267234 3758.2356381518 u B3u (3) + 57 49 138.1126267234 3758.2356381518 u B1u (5) + 58 25 138.1384708195 3758.9388917601 Au B2u (2) + 59 15 148.2534590327 4034.1817141146 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6358212917 -561.5292449431 Ag Ag (1) + 2 2 -1.0870910294 -29.5812507914 Ag Ag (1) + 3 16 -0.5271750405 -14.3451621452 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 40 0.0633217473 1.7230723446 u B1u (5) + 5 26 0.0633217473 1.7230723446 u B3u (3) + 6 3 0.1650601563 4.4915151982 Ag Ag (1) + 7 17 0.1660227162 4.5177077826 Au B2u (2) + 8 41 0.2240210117 6.0959216392 u B1u (5) + 9 27 0.2240210117 6.0959216392 u B3u (3) + 10 4 0.6583366982 17.9142523006 Gg Ag (1) + 11 54 0.6583366982 17.9142523006 Gg B2g (7) + 12 50 0.6583442426 17.9144575954 Gg B3g (6) + 13 36 0.6583442426 17.9144575954 Gg B1g (4) + 14 5 0.6589250827 17.9302630559 Ag Ag (1) + 15 18 0.9331458598 25.3921897600 Au B2u (2) + 16 28 1.0128672300 27.5615185299 u B3u (3) + 17 42 1.0128672300 27.5615185299 u B1u (5) + 18 6 1.1333230480 30.8392879748 Ag Ag (1) + 19 29 2.0339690620 55.3471119695 u B3u (3) + 20 43 2.0339690620 55.3471119695 u B1u (5) + 21 58 2.0444387261 55.6320060147 u Au (8) + 22 19 2.0444387261 55.6320060147 u B2u (2) + 23 30 2.0510904665 55.8130090726 u B3u (3) + 24 44 2.0510904665 55.8130090726 u B1u (5) + 25 20 2.0533097907 55.8733999549 Au B2u (2) + 26 7 2.1658802200 58.9365970655 Ag Ag (1) + 27 37 2.1703841539 59.0591553370 g B1g (4) + 28 51 2.1703841539 59.0591553370 g B3g (6) + 29 55 2.1890862997 59.5680665962 g B2g (7) + 30 8 2.1890862997 59.5680665962 g Ag (1) + 31 21 4.0452466717 110.0767581321 Au B2u (2) + 32 45 4.0946393537 111.4208013375 u B1u (5) + 33 31 4.0946393537 111.4208013375 u B3u (3) + 34 9 5.1893072064 141.2082279743 Ag Ag (1) + 35 32 6.4389535295 175.2128331848 u B3u (3) + 36 46 6.4389535295 175.2128331848 u B1u (5) + 37 22 6.4539398639 175.6206320766 u B2u (2) + 38 59 6.4539398639 175.6206320766 u Au (8) + 39 47 6.4635450874 175.8820034968 u B1u (5) + 40 33 6.4635450874 175.8820034968 u B3u (3) + 41 23 6.4667657243 175.9696414815 Au B2u (2) + 42 10 6.9978243962 190.4204826111 Ag Ag (1) + 43 38 7.0003032894 190.4879367236 g B1g (4) + 44 52 7.0003032894 190.4879367236 g B3g (6) + 45 56 7.0104053271 190.7628271443 g B2g (7) + 46 11 7.0104053271 190.7628271443 g Ag (1) + 47 48 25.9545181121 706.2583433095 u B1u (5) + 48 34 25.9545181121 706.2583433095 u B3u (3) + 49 24 25.9562033829 706.3042018617 Au B2u (2) + 50 12 28.0055225217 762.0690106551 Ag Ag (1) + 51 57 43.8377998189 1192.8871782838 g B2g (7) + 52 13 43.8377998189 1192.8871782838 g Ag (1) + 53 53 43.8498093396 1193.2139739566 g B3g (6) + 54 39 43.8498093396 1193.2139739566 g B1g (4) + 55 14 43.8538840098 1193.3248513696 Ag Ag (1) + 56 49 138.1298866696 3758.7053051651 u B1u (5) + 57 35 138.1298866696 3758.7053051651 u B3u (3) + 58 25 138.1446524903 3759.1071035740 Au B2u (2) + 59 15 148.2662098474 4034.5286814222 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.94/ 0.47 seconds. +--executable xvscf finished with status 0 in 0.56 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7264 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30317 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48325 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7086889 1 31 2.0305510 3 + 2 -1.4057493 1 32 3.9298894 3 + 3 -0.6067137 2 33 6.3351947 3 + 4 -0.7027715 3 34 6.4081724 3 + 5 -0.7027715 5 35 25.8771185 3 + 6 0.1522476 1 36 138.1126267 3 + 7 0.6222391 1 37 0.6381969 4 + 8 0.6427869 1 38 2.0870192 4 + 9 1.0750519 1 39 6.8967972 4 + 10 2.0405260 1 40 43.8063696 4 + 11 2.1006466 1 41 0.1533213 5 + 12 5.1026006 1 42 0.8665822 5 + 13 6.8302955 1 43 1.9950822 5 + 14 6.9189116 1 44 2.0305510 5 + 15 27.9569506 1 45 3.9298894 5 + 16 43.7635679 1 46 6.3351947 5 + 17 43.8206921 1 47 6.4081724 5 + 18 148.2534590 1 48 25.8771185 5 + 19 0.1628487 2 49 138.1126267 5 + 20 0.9105227 2 50 0.6381969 6 + 21 2.0173349 2 51 2.0870192 6 + 22 2.0348894 2 52 6.8967972 6 + 23 4.0063843 2 53 43.8063696 6 + 24 6.3809626 2 54 0.6222391 7 + 25 6.4171200 2 55 2.0405260 7 + 26 25.9340319 2 56 6.8302955 7 + 27 138.1384708 2 57 43.7635679 7 + 28 0.1533213 3 58 2.0173349 8 + 29 0.8665822 3 59 6.3809626 8 + 30 1.9950822 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6358213 1 31 4.0946394 3 + 2 -1.0870910 1 32 6.4389535 3 + 3 -0.5271750 2 33 6.4635451 3 + 4 0.1650602 1 34 25.9545181 3 + 5 0.6583367 1 35 138.1298867 3 + 6 0.6589251 1 36 0.6583442 4 + 7 1.1333230 1 37 2.1703842 4 + 8 2.1658802 1 38 7.0003033 4 + 9 2.1890863 1 39 43.8498093 4 + 10 5.1893072 1 40 0.0633217 5 + 11 6.9978244 1 41 0.2240210 5 + 12 7.0104053 1 42 1.0128672 5 + 13 28.0055225 1 43 2.0339691 5 + 14 43.8377998 1 44 2.0510905 5 + 15 43.8538840 1 45 4.0946394 5 + 16 148.2662098 1 46 6.4389535 5 + 17 0.1660227 2 47 6.4635451 5 + 18 0.9331459 2 48 25.9545181 5 + 19 2.0444387 2 49 138.1298867 5 + 20 2.0533098 2 50 0.6583442 6 + 21 4.0452467 2 51 2.1703842 6 + 22 6.4539399 2 52 7.0003033 6 + 23 6.4667657 2 53 43.8498093 6 + 24 25.9562034 2 54 0.6583367 7 + 25 138.1446525 2 55 2.1890863 7 + 26 0.0633217 3 56 7.0104053 7 + 27 0.2240210 3 57 43.8377998 7 + 28 1.0128672 3 58 2.0444387 8 + 29 2.0339691 3 59 6.4539399 8 + 30 2.0510905 3 +------------------------------------------------------------------------ + -20.7086888595503 -1.40574934539149 -0.606713733153191 + -0.702771469535878 -0.702771469535902 0.152247559937910 + 0.622239102109847 0.642786947305732 1.07505185930201 + 2.04052604352625 2.10064659268697 5.10260064140799 + 6.83029552749650 6.91891158282071 27.9569505815105 + 43.7635679167849 43.8206920800203 148.253459032686 + 0.162848665382369 0.910522705946028 2.01733491635079 + 2.03488935377744 4.00638429645167 6.38096261738882 + 6.41712000511291 25.9340318822656 138.138470819535 + 0.153321303857222 0.866582236774838 1.99508220390175 + 2.03055101586626 3.92988940475830 6.33519470615693 + 6.40817236622155 25.8771185485661 138.112626723411 + 0.638196921140313 2.08701917220064 6.89679716168600 + 43.8063696189951 0.153321303857215 0.866582236774829 + 1.99508220390177 2.03055101586626 3.92988940475814 + 6.33519470615695 6.40817236622153 25.8771185485662 + 138.112626723411 0.638196921140310 2.08701917220065 + 6.89679716168602 43.8063696189951 0.622239102109851 + 2.04052604352625 6.83029552749652 43.7635679167850 + 2.01733491635078 6.38096261738881 + -20.6358212917270 -1.08709102938940 -0.527175040471865 + 0.165060156337115 0.658336698184926 0.658925082650990 + 1.13332304798626 2.16588022002109 2.18908629967751 + 5.18930720641926 6.99782439620704 7.01040532706997 + 28.0055225216927 43.8377998188732 43.8538840097941 + 148.266209847392 0.166022716163262 0.933145859829841 + 2.04443872613536 2.05330979074473 4.04524667173445 + 6.45393986388041 6.46676572428405 25.9562033829463 + 138.144652490325 6.332174734783040E-002 0.224021011706654 + 1.01286723003942 2.03396906198873 2.05109046652245 + 4.09463935367281 6.43895352945630 6.46354508741227 + 25.9545181120600 138.129886669602 0.658344242631508 + 2.17038415389681 7.00030328937975 43.8498093395931 + 6.332174734782896E-002 0.224021011706652 1.01286723003942 + 2.03396906198874 2.05109046652245 4.09463935367258 + 6.43895352945631 6.46354508741226 25.9545181120600 + 138.129886669601 0.658344242631503 2.17038415389682 + 7.00030328937976 43.8498093395930 0.658336698184933 + 2.18908629967751 7.01040532706997 43.8377998188731 + 2.04443872613535 6.45393986388041 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.32/ 1.22 seconds. +--executable xvtran finished with status 0 in 1.29 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 143308 + PPPH 52948 + PPHH 5125 + PHPH 3237 + PHHH 636 + HHHH 33 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 165591 + PPPH 35796 + PPHH 2159 + PHPH 1526 + PHHH 202 + HHHH 13 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 306504 + PPPH1H 56922 + PPPH2H 33382 + PPHH 6352 + PHPH1P 1430 + PHPH2P 3482 + PHHH1P 290 + PHHH2P 414 + HHHH 28 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.806582852266 a.u. + E2(AA) = -0.036903793213 a.u. + E2(BB) = -0.006657549300 a.u. + E2(AB) = -0.160482388496 a.u. + E2(SINGLE) = -0.004490955936 a.u. + E2(TOT) = -0.204043731008 a.u. + Total MP2 energy = -75.015117539211 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 42 20]-0.02057 [ 4 3 29 20]-0.02057 [ 5 4 42 29]-0.01949 +[ 5 4 55 10] 0.01494 [ 5 3 51 11]-0.01265 [ 4 3 38 11]-0.01265 +[ 3 2 20 9]-0.01155 [ 5 3 42 19]-0.01153 [ 4 3 29 19]-0.01153 +[ 5 2 42 9]-0.01081 [ 4 2 29 9]-0.01081 [ 4 3 28 20]-0.01025 +[ 5 3 41 20]-0.01025 [ 5 3 45 20]-0.00967 [ 4 3 32 20]-0.00967 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1888 symmetry allowed elements): 0.0800858102. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 18 7]-0.01245 [ 3 2 37 26] 0.00855 [ 3 2 51 40] 0.00855 +[ 3 2 51 41] 0.00784 [ 3 2 37 27] 0.00784 [ 3 2 18 4] 0.00737 +[ 3 2 50 40]-0.00718 [ 3 2 36 26]-0.00718 [ 3 2 17 7]-0.00684 +[ 3 2 21 7]-0.00620 [ 3 2 50 41]-0.00600 [ 3 2 36 27]-0.00600 +[ 3 2 18 10] 0.00555 [ 3 2 21 10] 0.00521 [ 3 2 17 4] 0.00493 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 633 symmetry allowed elements): 0.0325219299. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 20 18]-0.03349 [ 5 3 42 18]-0.02452 [ 4 3 29 18]-0.02452 +[ 3 2 20 7]-0.01964 [ 5 2 42 7]-0.01862 [ 4 2 29 7]-0.01862 +[ 2 3 9 18]-0.01850 [ 3 3 19 18]-0.01755 [ 3 3 20 17]-0.01722 +[ 3 3 11 8]-0.01693 [ 3 2 38 26] 0.01599 [ 3 2 51 40] 0.01599 +[ 4 2 10 26]-0.01597 [ 4 2 55 40] 0.01597 [ 5 2 55 26] 0.01597 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6352 symmetry allowed elements): 0.1523657848. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 1.09/ 40.21 seconds. +--executable xintprc finished with status 0 in 40.29 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.208596641248 a.u. + The total correlation energy is -0.221633444782 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10120396E-01. + Largest element of DIIS residual : -0.10120396E-01. + The total correlation energy is -0.224221927743 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.35122059E-02. + Largest element of DIIS residual : -0.17982175E-02. + The total correlation energy is -0.225052299028 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.17961159E-02. + Largest element of DIIS residual : -0.12542832E-02. + The total correlation energy is -0.225229737263 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.52628207E-03. + Largest element of DIIS residual : -0.38005105E-03. + The total correlation energy is -0.225252039698 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.25487033E-03. + Largest element of DIIS residual : -0.15042808E-03. + The total correlation energy is -0.225259424840 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.98185484E-04. + Largest element of DIIS residual : 0.55970782E-04. + The total correlation energy is -0.225262547888 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.25518459E-04. + Largest element of DIIS residual : -0.80699996E-05. + The total correlation energy is -0.225263617565 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.58178841E-05. + Largest element of DIIS residual : -0.47321820E-05. + The total correlation energy is -0.225263708438 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.13580310E-05. + Largest element of DIIS residual : 0.10483708E-05. + The total correlation energy is -0.225263677375 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.54665365E-06. + Largest element of DIIS residual : -0.57865937E-06. + The total correlation energy is -0.225263643760 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.12578832E-06. + Largest element of DIIS residual : -0.15282577E-06. + The total correlation energy is -0.225263634050 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.65870562E-07. + Largest element of DIIS residual : 0.51418364E-07. + The total correlation energy is -0.225263629345 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.24843492E-07. + Largest element of DIIS residual : -0.18426541E-07. + The total correlation energy is -0.225263628636 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.10356023E-07. + Largest element of DIIS residual : -0.54935405E-08. + The total correlation energy is -0.225263628581 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.35816239E-08. + Largest element of DIIS residual : -0.34177617E-08. + The total correlation energy is -0.225263628638 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.14109109E-08. + Largest element of DIIS residual : -0.83882639E-09. + The total correlation energy is -0.225263628678 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.55506066E-09. + Largest element of DIIS residual : -0.47027347E-09. + The total correlation energy is -0.225263628702 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.20421241E-09. + Largest element of DIIS residual : -0.15645486E-09. + The total correlation energy is -0.225263628709 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.72795228E-10. + Largest element of DIIS residual : 0.45364411E-10. + Amplitude equations converged in 19iterations. + The total correlation energy is -0.225263628711 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 2 11 ] 0.01725 [ 2 9 ] 0.01370 [ 3 20 ] 0.01288 +[ 2 8 ]-0.01174 [ 2 6 ]-0.00929 [ 3 19 ] 0.00683 +[ 2 14 ] 0.00615 [ 5 41 ]-0.00610 [ 4 28 ]-0.00610 +[ 3 23 ] 0.00571 [ 3 22 ]-0.00566 [ 2 12 ]-0.00419 +[ 3 25 ] 0.00417 [ 4 32 ] 0.00396 [ 5 45 ] 0.00396 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 53 symmetry allowed elements): 0.0342336849. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 5 3 42 20]-0.02056 [ 4 3 29 20]-0.02056 [ 5 4 42 29]-0.02026 +[ 5 4 55 10] 0.01458 [ 5 3 51 11]-0.01327 [ 4 3 38 11]-0.01327 +[ 3 2 20 9]-0.01137 [ 4 2 29 9]-0.01120 [ 5 2 42 9]-0.01120 +[ 4 3 29 19]-0.01111 [ 5 3 42 19]-0.01111 [ 4 3 28 20]-0.01040 +[ 5 3 41 20]-0.01040 [ 5 4 42 28]-0.01012 [ 5 4 41 29]-0.01012 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1888 symmetry allowed elements): 0.0808622049. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 3 17 ]-0.02720 [ 2 4 ] 0.01881 [ 3 18 ]-0.01757 +[ 2 7 ]-0.01529 [ 2 8 ]-0.01426 [ 2 6 ] 0.01146 +[ 2 11 ]-0.00498 [ 3 20 ] 0.00472 [ 3 21 ] 0.00372 +[ 3 23 ]-0.00324 [ 3 24 ]-0.00065 [ 1 11 ]-0.00065 +[ 2 10 ]-0.00059 [ 1 10 ] 0.00056 [ 2 13 ] 0.00052 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 35 symmetry allowed elements): 0.0452181716. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 18 7]-0.01043 [ 3 2 51 40] 0.00917 [ 3 2 37 26] 0.00917 +[ 3 2 50 40]-0.00909 [ 3 2 36 26]-0.00909 [ 3 2 51 41] 0.00834 +[ 3 2 37 27] 0.00834 [ 3 2 50 41]-0.00767 [ 3 2 36 27]-0.00767 +[ 3 2 18 4] 0.00663 [ 3 2 17 7]-0.00615 [ 3 2 21 7]-0.00535 +[ 3 2 37 28] 0.00490 [ 3 2 51 42] 0.00490 [ 3 2 17 4] 0.00478 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 633 symmetry allowed elements): 0.0332039026. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 20 18]-0.03822 [ 5 3 42 18]-0.02670 [ 4 3 29 18]-0.02670 +[ 3 3 20 17]-0.02104 [ 2 3 9 18]-0.02094 [ 3 2 20 7]-0.02053 +[ 5 2 42 7]-0.01974 [ 4 2 29 7]-0.01974 [ 4 2 10 26]-0.01963 +[ 4 2 55 40] 0.01963 [ 5 2 55 26] 0.01963 [ 5 2 10 40] 0.01963 +[ 3 3 19 18]-0.01958 [ 3 2 51 40] 0.01905 [ 3 2 38 26] 0.01905 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6352 symmetry allowed elements): 0.1787484460. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.208596641248 -75.015179493514 DIIS + 1 -0.221633444782 -75.028216297049 DIIS + 2 -0.224221927743 -75.030804780009 DIIS + 3 -0.225052299028 -75.031635151294 DIIS + 4 -0.225229737263 -75.031812589530 DIIS + 5 -0.225252039698 -75.031834891964 DIIS + 6 -0.225259424840 -75.031842277106 DIIS + 7 -0.225262547888 -75.031845400155 DIIS + 8 -0.225263617565 -75.031846469831 DIIS + 9 -0.225263708438 -75.031846560704 DIIS + 10 -0.225263677375 -75.031846529642 DIIS + 11 -0.225263643760 -75.031846496027 DIIS + 12 -0.225263634050 -75.031846486317 DIIS + 13 -0.225263629345 -75.031846481611 DIIS + 14 -0.225263628636 -75.031846480902 DIIS + 15 -0.225263628581 -75.031846480847 DIIS + 16 -0.225263628638 -75.031846480904 DIIS + 17 -0.225263628678 -75.031846480944 DIIS + 18 -0.225263628702 -75.031846480969 DIIS + 19 -0.225263628711 -75.031846480977 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000029934810686 + @TRPS2-I, E4ST B 0.000009287702749 + E(CCSD) = -75.031846480977 + E(CCSD(T)) = -75.035777495508 + @CHECKOUT-I, Total execution time (CPU/WALL): 5.75/ 0.76 seconds. +--executable xvcc finished with status 0 in 0.85 seconds (walltime). + The final electronic energy is -75.035777495507986 a.u. + This computation required 44.32 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 18 11:59:26 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aV5Z-EMSL_CCSDT.txt b/O/NR/CFOUR-CFOUR/FC/aV5Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..78ee68e --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aV5Z-EMSL_CCSDT.txt @@ -0,0 +1,1465 @@ +Starting run at: Mon Mar 18 11:19:26 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra107 + Mon Mar 18 11:19:29 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 127 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.20/ 3.58 seconds. +--executable xjoda finished with status 0 in 3.68 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 6 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 15 7 + 164200.000000000 2.600000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 24590.0000000000 2.050000000000000E-004 -4.600000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5592.00000000000 1.076000000000000E-003 -2.440000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1582.00000000000 4.522000000000000E-003 -1.031000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 516.100000000000 1.610800000000000E-002 -3.688000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 187.200000000000 4.908500000000000E-002 -1.151400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 73.9300000000000 0.124857000000000 -3.043500000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.2200000000000 0.251686000000000 -6.814700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 13.8100000000000 0.362420000000000 -0.120368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.25600000000000 0.279051000000000 -0.148260000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.77600000000000 6.355200000000000E-002 9.905000000000001E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.13800000000000 1.063000000000000E-003 0.384286000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.460000000000000 1.144000000000000E-003 0.536805000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.182900000000000 -4.000000000000000E-005 0.202687000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.550000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 9 6 + 195.500000000000 9.180000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 46.1600000000000 7.388000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.5800000000000 3.495800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 5.29600000000000 0.115431000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.09400000000000 0.256803000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.847100000000000 0.373938000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.336800000000000 0.343447000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.128500000000000 0.129706000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 4.460000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.87900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.30700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.905000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.355000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.131000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 4.01600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.55400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.601000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.07/ 0.07 SECONDS. + @TWOEL-I, 97999 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 824535 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 495047 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1901362 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 3318943. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 7.79/ 8.22 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 7.88/ 8.94 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 9.02 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 127 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 26 + 2 20 + 3 20 + 4 11 + 5 20 + 6 11 + 7 11 + 8 8 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 1077901 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.724276419901699 0.9112441383D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.650823890962855 0.9112298107D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.502540018765814 0.2366869782D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.738868112550719 0.2355318486D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.409783675319602 0.1611822991D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.796737434409991 0.5778800474D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.811918666075940 0.8791407767D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.812176922107383 0.1932649915D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.812238484786562 0.1240851459D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.812256928447312 0.3562382412D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.812257556475231 0.1064467412D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.812257557703077 0.3940603445D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.812257557784179 0.6789014828D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.812257557785742 0.1395313718D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.812257557785458 0.2407619278D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.812257557785330 0.1500906066D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.812257557785330 0.4278298254D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.812257557785458 0.2841167574D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000002 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.812257557785472 0.1697678858D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7059827994 -563.4384366282 Ag Ag (1) + 2 2 -1.4043795598 -38.2151106418 Ag Ag (1) + 3 47 -0.7027111866 -19.1217435168 u B3u (3) + 4 78 -0.7027111866 -19.1217435168 u B1u (5) + 5 27 -0.6065343006 -16.5046373992 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 79 0.1044258360 2.8415714606 u B1u (5) + 7 48 0.1044258360 2.8415714606 u B3u (3) + 8 28 0.1098144448 2.9882029593 Au B2u (2) + 9 3 0.1210678883 3.2944247254 Ag Ag (1) + 10 4 0.3915678734 10.6551035302 g Ag (1) + 11 109 0.3915678734 10.6551035302 g B2g (7) + 12 67 0.3997944021 10.8789587575 g B1g (4) + 13 98 0.3997944021 10.8789587575 g B3g (6) + 14 5 0.4023720406 10.9490998660 Ag Ag (1) + 15 80 0.4713546003 12.8262107464 u B1u (5) + 16 49 0.4713546003 12.8262107464 u B3u (3) + 17 29 0.4939727171 13.4416809954 Au B2u (2) + 18 6 0.7231992214 19.6792512873 Ag Ag (1) + 19 81 0.9579292785 26.0665808679 u B1u (5) + 20 50 0.9579292785 26.0665808679 u B3u (3) + 21 30 0.9673819627 26.3238014814 u B2u (2) + 22 120 0.9673819627 26.3238014814 u Au (8) + 23 82 0.9730693636 26.4785635264 u B1u (5) + 24 51 0.9730693636 26.4785635264 u B3u (3) + 25 31 0.9749607901 26.5300318606 Au B2u (2) + 26 7 1.2094368028 32.9104485378 g Ag (1) + 27 110 1.2094368028 32.9104485378 g B2g (7) + 28 68 1.2372110430 33.6662240390 g B1g (4) + 29 99 1.2372110430 33.6662240390 g B3g (6) + 30 8 1.2452939968 33.8861723913 Ag Ag (1) + 31 83 1.5991554204 43.5152312606 u B1u (5) + 32 52 1.5991554204 43.5152312606 u B3u (3) + 33 32 1.6497823516 44.8928600961 Au B2u (2) + 34 111 2.5733343422 70.0239874010 g B2g (7) + 35 9 2.5733343422 70.0239874010 g Ag (1) + 36 100 2.5878968153 70.4202524404 g B3g (6) + 37 69 2.5878968153 70.4202524404 g B1g (4) + 38 10 2.5983266473 70.7040625989 g Ag (1) + 39 112 2.5983266473 70.7040625989 g B2g (7) + 40 101 2.6045980165 70.8747152285 g B3g (6) + 41 70 2.6045980165 70.8747152285 g B1g (4) + 42 11 2.6066908694 70.9316646534 Ag Ag (1) + 43 53 2.8186284964 76.6987806780 u B3u (3) + 44 84 2.8186284964 76.6987806780 u B1u (5) + 45 12 2.8326200678 77.0795106909 Ag Ag (1) + 46 33 2.8447289009 77.4090087927 u B2u (2) + 47 121 2.8447289009 77.4090087927 u Au (8) + 48 54 2.8602370890 77.8310080424 u B3u (3) + 49 85 2.8602370890 77.8310080424 u B1u (5) + 50 34 2.8653330517 77.9696762386 Au B2u (2) + 51 13 3.1549765365 85.8512761540 g Ag (1) + 52 113 3.1549765365 85.8512761540 g B2g (7) + 53 102 3.2057413016 87.2326556388 g B3g (6) + 54 71 3.2057413016 87.2326556388 g B1g (4) + 55 14 3.2214396053 87.6598281988 Ag Ag (1) + 56 55 4.7899328645 130.3406996349 u B3u (3) + 57 86 4.7899328645 130.3406996349 u B1u (5) + 58 35 4.8631951077 132.3342666252 Au B2u (2) + 59 56 6.1176149414 166.4687656629 u B3u (3) + 60 87 6.1176149414 166.4687656629 u B1u (5) + 61 36 6.1374104224 167.0074280874 B2u (2) + 62 122 6.1374104224 167.0074280874 Au (8) + 63 57 6.1527883974 167.4258840597 u B3u (3) + 64 88 6.1527883974 167.4258840597 u B1u (5) + 65 123 6.1637649982 167.7245725527 u Au (8) + 66 37 6.1637649982 167.7245725527 u B2u (2) + 67 58 6.1703484920 167.9037185285 u B3u (3) + 68 89 6.1703484920 167.9037185285 u B1u (5) + 69 38 6.1725426295 167.9634240454 Au B2u (2) + 70 15 6.9772136106 189.8596346215 g Ag (1) + 71 114 6.9772136106 189.8596346215 g B2g (7) + 72 72 7.0075896761 190.6862093858 g B1g (4) + 73 103 7.0075896761 190.6862093858 g B3g (6) + 74 115 7.0292308481 191.2750956160 g B2g (7) + 75 16 7.0292308481 191.2750956160 g Ag (1) + 76 73 7.0421989464 191.6279755090 g B1g (4) + 77 104 7.0421989464 191.6279755090 g B3g (6) + 78 17 7.0465194332 191.7455419310 Ag Ag (1) + 79 90 7.2850157680 198.2353571379 u B1u (5) + 80 59 7.2850157680 198.2353571379 u B3u (3) + 81 124 7.3299394639 199.4577930498 u Au (8) + 82 39 7.3299394639 199.4577930498 u B2u (2) + 83 60 7.3566981008 200.1859325778 u B3u (3) + 84 91 7.3566981008 200.1859325778 u B1u (5) + 85 40 7.3655377972 200.4264729470 Au B2u (2) + 86 18 8.2160537690 223.5701891435 g Ag (1) + 87 116 8.2160537690 223.5701891435 g B2g (7) + 88 105 8.2791437798 225.2869556150 g B3g (6) + 89 74 8.2791437798 225.2869556150 g B1g (4) + 90 19 8.2998614412 225.8507118434 Ag Ag (1) + 91 20 10.0813804668 274.3283090831 Ag Ag (1) + 92 61 15.5812514714 423.9874076393 u B3u (3) + 93 92 15.5812514714 423.9874076393 u B1u (5) + 94 41 15.6488966090 425.8281254138 Au B2u (2) + 95 93 16.1057109989 438.2586769216 u B1u (5) + 96 62 16.1057109989 438.2586769216 u B3u (3) + 97 125 16.1382980366 439.1454152977 Au (8) + 98 42 16.1382980366 439.1454152977 B2u (2) + 99 94 16.1636129958 439.8342703577 u B1u (5) + 100 63 16.1636129958 439.8342703577 u B3u (3) + 101 43 16.1816806246 440.3259155324 u B2u (2) + 102 126 16.1816806246 440.3259155324 u Au (8) + 103 95 16.1925159274 440.6207591121 u B1u (5) + 104 64 16.1925159274 440.6207591121 u B3u (3) + 105 44 16.1961268639 440.7190176896 Au B2u (2) + 106 117 18.9395122380 515.3703289168 g B2g (7) + 107 21 18.9395122380 515.3703289168 g Ag (1) + 108 75 18.9821295691 516.5300054535 g B1g (4) + 109 106 18.9821295691 516.5300054535 g B3g (6) + 110 118 19.0124988930 517.3563967684 g B2g (7) + 111 22 19.0124988930 517.3563967684 g Ag (1) + 112 76 19.0306942285 517.8515170194 g B1g (4) + 113 107 19.0306942285 517.8515170194 g B3g (6) + 114 96 19.0342548072 517.9484052930 u B1u (5) + 115 65 19.0342548072 517.9484052931 u B3u (3) + 116 23 19.0367552044 518.0164445592 Ag Ag (1) + 117 127 19.0856152578 519.3459942060 u Au (8) + 118 45 19.0856152578 519.3459942060 u B2u (2) + 119 66 19.1163697943 520.1828676890 u B3u (3) + 120 97 19.1163697943 520.1828676890 u B1u (5) + 121 46 19.1266032151 520.4613332268 Au B2u (2) + 122 119 21.9093192306 596.1828856157 g B2g (7) + 123 24 21.9093192306 596.1828856157 g Ag (1) + 124 108 21.9678332833 597.7751339381 g B3g (6) + 125 77 21.9678332833 597.7751339381 g B1g (4) + 126 25 21.9873415975 598.3059821575 Ag Ag (1) + 127 26 59.7109774064 1624.8182993934 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6329940246 -561.4523110925 Ag Ag (1) + 2 2 -1.0855193849 -29.5384841715 Ag Ag (1) + 3 27 -0.5269468830 -14.3389536656 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 78 0.0567250991 1.5435684212 u B1u (5) + 5 47 0.0567250991 1.5435684212 u B3u (3) + 6 28 0.1112262928 3.0266212964 Au B2u (2) + 7 3 0.1299518603 3.5361698953 Ag Ag (1) + 8 48 0.1565463035 4.2598414839 u B3u (3) + 9 79 0.1565463035 4.2598414839 u B1u (5) + 10 4 0.4032628500 10.9733400214 g Ag (1) + 11 109 0.4032628500 10.9733400214 g B2g (7) + 12 67 0.4062772977 11.0553673144 g B1g (4) + 13 98 0.4062772977 11.0553673144 g B3g (6) + 14 5 0.4075687103 11.0905084385 Ag Ag (1) + 15 29 0.5040491558 13.7158748307 Au B2u (2) + 16 80 0.5632122782 15.3257852376 u B1u (5) + 17 49 0.5632122782 15.3257852376 u B3u (3) + 18 6 0.7620261506 20.7357857442 Ag Ag (1) + 19 81 0.9665908464 26.3022741110 u B1u (5) + 20 50 0.9665908464 26.3022741110 u B3u (3) + 21 30 0.9733873249 26.4872156946 u B2u (2) + 22 120 0.9733873249 26.4872156946 u Au (8) + 23 51 0.9776102018 26.6021260164 u B3u (3) + 24 82 0.9776102018 26.6021260164 u B1u (5) + 25 31 0.9790197360 26.6404813929 Au B2u (2) + 26 7 1.2810962702 34.8604017811 Ag Ag (1) + 27 68 1.2824266064 34.8966020682 g B1g (4) + 28 99 1.2824266064 34.8966020682 g B3g (6) + 29 8 1.2901395180 35.1064810625 g Ag (1) + 30 110 1.2901395180 35.1064810625 g B2g (7) + 31 32 1.6745647857 45.5672244111 Au B2u (2) + 32 52 1.7271833883 46.9990493815 u B3u (3) + 33 83 1.7271833883 46.9990493815 u B1u (5) + 34 9 2.5887909326 70.4445826098 g Ag (1) + 35 111 2.5887909326 70.4445826098 g B2g (7) + 36 100 2.5997329359 70.7423296556 g B3g (6) + 37 69 2.5997329359 70.7423296556 g B1g (4) + 38 10 2.6076726217 70.9583794905 g Ag (1) + 39 112 2.6076726217 70.9583794905 g B2g (7) + 40 70 2.6124847968 71.0893254320 g B1g (4) + 41 101 2.6124847968 71.0893254320 g B3g (6) + 42 11 2.6140967415 71.1331886775 Ag Ag (1) + 43 53 2.8670970177 78.0176761943 u B3u (3) + 44 84 2.8670970177 78.0176761943 u B1u (5) + 45 33 2.8786443740 78.3318957324 u B2u (2) + 46 121 2.8786443740 78.3318957324 u Au (8) + 47 54 2.8860056020 78.5322049305 u B3u (3) + 48 85 2.8860056020 78.5322049305 u B1u (5) + 49 34 2.8884594739 78.5989781803 Au B2u (2) + 50 12 2.9043092145 79.0302715485 Ag Ag (1) + 51 13 3.2867794878 89.4378167939 Ag Ag (1) + 52 102 3.2892943860 89.5062506543 g B3g (6) + 53 71 3.2892943860 89.5062506543 g B1g (4) + 54 14 3.3022944067 89.8599991993 g Ag (1) + 55 113 3.3022944067 89.8599991993 g B2g (7) + 56 35 4.8967483956 133.2472980065 Au B2u (2) + 57 55 4.9169847849 133.7979581531 u B3u (3) + 58 86 4.9169847849 133.7979581531 u B1u (5) + 59 56 6.1409724601 167.1043560615 u B3u (3) + 60 87 6.1409724601 167.1043560615 u B1u (5) + 61 36 6.1563295377 167.5222433872 B2u (2) + 62 122 6.1563295377 167.5222433872 Au (8) + 63 57 6.1684078360 167.8509105941 u B3u (3) + 64 88 6.1684078360 167.8509105941 u B1u (5) + 65 123 6.1771052037 168.0875780011 u Au (8) + 66 37 6.1771052037 168.0875780011 u B2u (2) + 67 89 6.1823511481 168.2303274056 u B1u (5) + 68 58 6.1823511481 168.2303274056 u B3u (3) + 69 38 6.1841043317 168.2780339557 Au B2u (2) + 70 15 7.0259287268 191.1852403251 g Ag (1) + 71 114 7.0259287268 191.1852403251 g B2g (7) + 72 72 7.0451167735 191.7073736202 g B1g (4) + 73 103 7.0451167735 191.7073736202 g B3g (6) + 74 115 7.0590680944 192.0870083648 g B2g (7) + 75 16 7.0590680944 192.0870083648 g Ag (1) + 76 73 7.0675334060 192.3173612031 g B1g (4) + 77 104 7.0675334060 192.3173612031 g B3g (6) + 78 17 7.0703706304 192.3945660029 Ag Ag (1) + 79 90 7.3775283823 200.7527533555 u B1u (5) + 80 59 7.3775283823 200.7527533555 u B3u (3) + 81 124 7.3952505887 201.2349991074 u Au (8) + 82 39 7.3952505887 201.2349991074 u B2u (2) + 83 60 7.4064446490 201.5396049737 u B3u (3) + 84 91 7.4064446490 201.5396049737 u B1u (5) + 85 40 7.4102061590 201.6419608655 Au B2u (2) + 86 116 8.3560630714 227.3800359492 g B2g (7) + 87 18 8.3560630714 227.3800359492 g Ag (1) + 88 105 8.3604851504 227.5003668375 g B3g (6) + 89 74 8.3604851504 227.5003668375 g B1g (4) + 90 19 8.3627249344 227.5613144576 Ag Ag (1) + 91 20 10.1524655607 276.2626328282 Ag Ag (1) + 92 61 15.6686865108 426.3666360190 u B3u (3) + 93 92 15.6686865108 426.3666360190 u B1u (5) + 94 41 15.6749500191 426.5370747450 Au B2u (2) + 95 93 16.1535330663 439.5599815303 u B1u (5) + 96 62 16.1535330663 439.5599815303 u B3u (3) + 97 125 16.1772339879 440.2049163971 Au (8) + 98 42 16.1772339879 440.2049163971 B2u (2) + 99 94 16.1958581692 440.7117061328 u B1u (5) + 100 63 16.1958581692 440.7117061328 u B3u (3) + 101 43 16.2092605954 441.0764046921 u B2u (2) + 102 126 16.2092605954 441.0764046921 u Au (8) + 103 95 16.2173411573 441.2962879587 u B1u (5) + 104 64 16.2173411573 441.2962879587 u B3u (3) + 105 44 16.2200411262 441.3697578490 Au B2u (2) + 106 117 19.0120395952 517.3438986417 g B2g (7) + 107 21 19.0120395952 517.3438986417 g Ag (1) + 108 75 19.0383553658 518.0599871633 g B1g (4) + 109 106 19.0383553658 518.0599871633 g B3g (6) + 110 118 19.0574060641 518.5783830190 g B2g (7) + 111 22 19.0574060641 518.5783830190 g Ag (1) + 112 76 19.0689352253 518.8921074467 g B1g (4) + 113 107 19.0689352253 518.8921074467 g B3g (6) + 114 23 19.0727944829 518.9971231828 Ag Ag (1) + 115 96 19.1269558652 520.4709293237 u B1u (5) + 116 65 19.1269558652 520.4709293237 u B3u (3) + 117 127 19.1515555756 521.1403214731 u Au (8) + 118 45 19.1515555756 521.1403214731 u B2u (2) + 119 97 19.1666718489 521.5516561817 u B1u (5) + 120 66 19.1666718489 521.5516561817 u B3u (3) + 121 46 19.1717578843 521.6900542414 Au B2u (2) + 122 119 22.0018437813 598.7006066398 g B2g (7) + 123 24 22.0018437813 598.7006066399 g Ag (1) + 124 108 22.0226896559 599.2678517253 g B3g (6) + 125 77 22.0226896559 599.2678517253 g B1g (4) + 126 25 22.0299620051 599.4657424086 Ag Ag (1) + 127 26 59.7392274366 1625.5870217982 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.63/ 1.76 seconds. +--executable xvscf finished with status 0 in 1.85 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 126 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 126 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 97999 AO integrals were read. + 126739 MO integrals (Spin case AAAA) were written to HF2AA. + 126739 MO integrals (Spin case BBBB) were written to HF2BB. + 252289 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 495047 AO integrals were read. + 580716 MO integrals (Spin case AAAA) were written to HF2AA. + 580716 MO integrals (Spin case BBBB) were written to HF2BB. + 1161432 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 824535 AO integrals were read. + 1041621 MO integrals (Spin case AAAA) were written to HF2AA. + 1041620 MO integrals (Spin case BBBB) were written to HF2BB. + 2076430 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1901362 AO integrals were read. + 2287665 MO integrals (Spin case AAAA) were written to HF2AA. + 2287665 MO integrals (Spin case BBBB) were written to HF2BB. + 4575330 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4043796 1 64 16.1925159 3 + 2 -0.6065343 2 65 19.0342548 3 + 3 -0.7027112 3 66 19.1163698 3 + 4 -0.7027112 5 67 0.3997944 4 + 5 0.1210679 1 68 1.2372110 4 + 6 0.3915679 1 69 2.5878968 4 + 7 0.4023720 1 70 2.6045980 4 + 8 0.7231992 1 71 3.2057413 4 + 9 1.2094368 1 72 7.0075897 4 + 10 1.2452940 1 73 7.0421989 4 + 11 2.5733343 1 74 8.2791438 4 + 12 2.5983266 1 75 18.9821296 4 + 13 2.6066909 1 76 19.0306942 4 + 14 2.8326201 1 77 21.9678333 4 + 15 3.1549765 1 78 0.1044258 5 + 16 3.2214396 1 79 0.4713546 5 + 17 6.9772136 1 80 0.9579293 5 + 18 7.0292308 1 81 0.9730694 5 + 19 7.0465194 1 82 1.5991554 5 + 20 8.2160538 1 83 2.8186285 5 + 21 8.2998614 1 84 2.8602371 5 + 22 10.0813805 1 85 4.7899329 5 + 23 18.9395122 1 86 6.1176149 5 + 24 19.0124989 1 87 6.1527884 5 + 25 19.0367552 1 88 6.1703485 5 + 26 21.9093192 1 89 7.2850158 5 + 27 21.9873416 1 90 7.3566981 5 + 28 59.7109774 1 91 15.5812515 5 + 29 0.1098144 2 92 16.1057110 5 + 30 0.4939727 2 93 16.1636130 5 + 31 0.9673820 2 94 16.1925159 5 + 32 0.9749608 2 95 19.0342548 5 + 33 1.6497824 2 96 19.1163698 5 + 34 2.8447289 2 97 0.3997944 6 + 35 2.8653331 2 98 1.2372110 6 + 36 4.8631951 2 99 2.5878968 6 + 37 6.1374104 2 100 2.6045980 6 + 38 6.1637650 2 101 3.2057413 6 + 39 6.1725426 2 102 7.0075897 6 + 40 7.3299395 2 103 7.0421989 6 + 41 7.3655378 2 104 8.2791438 6 + 42 15.6488966 2 105 18.9821296 6 + 43 16.1382980 2 106 19.0306942 6 + 44 16.1816806 2 107 21.9678333 6 + 45 16.1961269 2 108 0.3915679 7 + 46 19.0856153 2 109 1.2094368 7 + 47 19.1266032 2 110 2.5733343 7 + 48 0.1044258 3 111 2.5983266 7 + 49 0.4713546 3 112 3.1549765 7 + 50 0.9579293 3 113 6.9772136 7 + 51 0.9730694 3 114 7.0292308 7 + 52 1.5991554 3 115 8.2160538 7 + 53 2.8186285 3 116 18.9395122 7 + 54 2.8602371 3 117 19.0124989 7 + 55 4.7899329 3 118 21.9093192 7 + 56 6.1176149 3 119 0.9673820 8 + 57 6.1527884 3 120 2.8447289 8 + 58 6.1703485 3 121 6.1374104 8 + 59 7.2850158 3 122 6.1637650 8 + 60 7.3566981 3 123 7.3299395 8 + 61 15.5812515 3 124 16.1382980 8 + 62 16.1057110 3 125 16.1816806 8 + 63 16.1636130 3 126 19.0856153 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0855194 1 64 19.1269559 3 + 2 -0.5269469 2 65 19.1666718 3 + 3 0.1299519 1 66 0.4062773 4 + 4 0.4032628 1 67 1.2824266 4 + 5 0.4075687 1 68 2.5997329 4 + 6 0.7620262 1 69 2.6124848 4 + 7 1.2810963 1 70 3.2892944 4 + 8 1.2901395 1 71 7.0451168 4 + 9 2.5887909 1 72 7.0675334 4 + 10 2.6076726 1 73 8.3604852 4 + 11 2.6140967 1 74 19.0383554 4 + 12 2.9043092 1 75 19.0689352 4 + 13 3.2867795 1 76 22.0226897 4 + 14 3.3022944 1 77 0.0567251 5 + 15 7.0259287 1 78 0.1565463 5 + 16 7.0590681 1 79 0.5632123 5 + 17 7.0703706 1 80 0.9665908 5 + 18 8.3560631 1 81 0.9776102 5 + 19 8.3627249 1 82 1.7271834 5 + 20 10.1524656 1 83 2.8670970 5 + 21 19.0120396 1 84 2.8860056 5 + 22 19.0574061 1 85 4.9169848 5 + 23 19.0727945 1 86 6.1409725 5 + 24 22.0018438 1 87 6.1684078 5 + 25 22.0299620 1 88 6.1823511 5 + 26 59.7392274 1 89 7.3775284 5 + 27 0.1112263 2 90 7.4064446 5 + 28 0.5040492 2 91 15.6686865 5 + 29 0.9733873 2 92 16.1535331 5 + 30 0.9790197 2 93 16.1958582 5 + 31 1.6745648 2 94 16.2173412 5 + 32 2.8786444 2 95 19.1269559 5 + 33 2.8884595 2 96 19.1666718 5 + 34 4.8967484 2 97 0.4062773 6 + 35 6.1563295 2 98 1.2824266 6 + 36 6.1771052 2 99 2.5997329 6 + 37 6.1841043 2 100 2.6124848 6 + 38 7.3952506 2 101 3.2892944 6 + 39 7.4102062 2 102 7.0451168 6 + 40 15.6749500 2 103 7.0675334 6 + 41 16.1772340 2 104 8.3604852 6 + 42 16.2092606 2 105 19.0383554 6 + 43 16.2200411 2 106 19.0689352 6 + 44 19.1515556 2 107 22.0226897 6 + 45 19.1717579 2 108 0.4032628 7 + 46 0.0567251 3 109 1.2901395 7 + 47 0.1565463 3 110 2.5887909 7 + 48 0.5632123 3 111 2.6076726 7 + 49 0.9665908 3 112 3.3022944 7 + 50 0.9776102 3 113 7.0259287 7 + 51 1.7271834 3 114 7.0590681 7 + 52 2.8670970 3 115 8.3560631 7 + 53 2.8860056 3 116 19.0120396 7 + 54 4.9169848 3 117 19.0574061 7 + 55 6.1409725 3 118 22.0018438 7 + 56 6.1684078 3 119 0.9733873 8 + 57 6.1823511 3 120 2.8786444 8 + 58 7.3775284 3 121 6.1563295 8 + 59 7.4064446 3 122 6.1771052 8 + 60 15.6686865 3 123 7.3952506 8 + 61 16.1535331 3 124 16.1772340 8 + 62 16.1958582 3 125 16.2092606 8 + 63 16.2173412 3 126 19.1515556 8 +------------------------------------------------------------------------ + -1.40437955983601 -0.606534300613525 -0.702711186555719 + -0.702711186555693 0.121067888278127 0.391567873401185 + 0.402372040593346 0.723199221371081 1.20943680275439 + 1.24529399675128 2.57333434216362 2.59832664733010 + 2.60669086943204 2.83262006778186 3.15497653654824 + 3.22143960526318 6.97721361059001 7.02923084814671 + 7.04651943315155 8.21605376900687 8.29986144120245 + 10.0813804667898 18.9395122379833 19.0124988929592 + 19.0367552044121 21.9093192305562 21.9873415975419 + 59.7109774063664 0.109814444762377 0.493972717145068 + 0.967381962705954 0.974960790143568 1.64978235160624 + 2.84472890094417 2.86533305170504 4.86319510772065 + 6.13741042241167 6.16376499816875 6.17254262954409 + 7.32993946385605 7.36553779720731 15.6488966089774 + 16.1382980366123 16.1816806246005 16.1961268639361 + 19.0856152578395 19.1266032151394 0.104425836012235 + 0.471354600309987 0.957929278519939 0.973069363553385 + 1.59915542039662 2.81862849640927 2.86023708895258 + 4.78993286445163 6.11761494135979 6.15278839736076 + 6.17034849204027 7.28501576799276 7.35669810075733 + 15.5812514713706 16.1057109989360 16.1636129957912 + 16.1925159274363 19.0342548072382 19.1163697943031 + 0.399794402128468 1.23721104304326 2.58789681528830 + 2.60459801645059 3.20574130159067 7.00758967608387 + 7.04219894638004 8.27914377977006 18.9821295691076 + 19.0306942284838 21.9678332832613 0.104425836012230 + 0.471354600309934 0.957929278519938 0.973069363553377 + 1.59915542039654 2.81862849640928 2.86023708895260 + 4.78993286445174 6.11761494135980 6.15278839736078 + 6.17034849204029 7.28501576799274 7.35669810075738 + 15.5812514713713 16.1057109989360 16.1636129957911 + 16.1925159274362 19.0342548072380 19.1163697943031 + 0.399794402128478 1.23721104304327 2.58789681528827 + 2.60459801645059 3.20574130159064 7.00758967608390 + 7.04219894638011 8.27914377976993 18.9821295691078 + 19.0306942284839 21.9678332832613 0.391567873401195 + 1.20943680275444 2.57333434216361 2.59832664733011 + 3.15497653654835 6.97721361059006 7.02923084814670 + 8.21605376900688 18.9395122379832 19.0124988929591 + 21.9093192305561 0.967381962705970 2.84472890094418 + 6.13741042241167 6.16376499816874 7.32993946385601 + 16.1382980366122 16.1816806246005 19.0856152578394 + -1.08551938493218 -0.526946883032756 0.129951860342372 + 0.403262849964123 0.407568710326658 0.762026150579161 + 1.28109627021379 1.29013951795257 2.58879093261301 + 2.60767262169176 2.61409674149600 2.90430921452279 + 3.28677948780496 3.30229440666037 7.02592872676431 + 7.05906809444882 7.07037063036249 8.35606307135403 + 8.36272493435919 10.1524655607270 19.0120395952274 + 19.0574060640726 19.0727944828694 22.0018437812998 + 22.0299620051146 59.7392274366380 0.111226292756438 + 0.504049155792261 0.973387324901271 0.979019736015750 + 1.67456478567233 2.87864437397082 2.88845947392238 + 4.89674839561861 6.15632953770224 6.17710520373909 + 6.18410433170651 7.39525058867206 7.41020615899509 + 15.6749500190793 16.1772339879326 16.2092605954054 + 16.2200411262077 19.1515555755648 19.1717578842919 + 5.672509914533720E-002 0.156546303480333 0.563212278198396 + 0.966590846351000 0.977610201781218 1.72718338831416 + 2.86709701772591 2.88600560199584 4.91698478487305 + 6.14097246013265 6.16840783604027 6.18235114814580 + 7.37752838231354 7.40644464895750 15.6686865107693 + 16.1535330662505 16.1958581691523 16.2173411572547 + 19.1269558652328 19.1666718488741 0.406277297697480 + 1.28242660636771 2.59973293587120 2.61248479678454 + 3.28929438604922 7.04511677345254 7.06753340600373 + 8.36048515039913 19.0383553657641 19.0689352253465 + 22.0226896558777 5.672509914533301E-002 0.156546303480358 + 0.563212278198329 0.966590846350994 0.977610201781225 + 1.72718338831430 2.86709701772594 2.88600560199585 + 4.91698478487312 6.14097246013266 6.16840783604027 + 6.18235114814579 7.37752838231354 7.40644464895753 + 15.6686865107711 16.1535330662504 16.1958581691523 + 16.2173411572546 19.1269558652327 19.1666718488741 + 0.406277297697480 1.28242660636773 2.59973293587119 + 2.61248479678454 3.28929438604918 7.04511677345258 + 7.06753340600378 8.36048515039906 19.0383553657643 + 19.0689352253466 22.0226896558776 0.403262849964127 + 1.29013951795259 2.58879093261301 2.60767262169178 + 3.30229440666044 7.02592872676434 7.05906809444880 + 8.35606307135390 19.0120395952272 19.0574060640725 + 22.0018437812996 0.973387324901292 2.87864437397085 + 6.15632953770225 6.17710520373907 7.39525058867206 + 16.1772339879325 16.2092605954055 19.1515555755647 + @CHECKOUT-I, Total execution time (CPU/WALL): 61.49/ 313.52 seconds. +--executable xvtran finished with status 0 in 313.61 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3546312 + PPPH 464151 + PPHH 15576 + PHPH 9996 + PHHH 690 + HHHH 16 + + TOTAL 4036741 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3784629 + PPPH 244450 + PPHH 4256 + PHPH 3272 + PHHH 129 + HHHH 4 + + TOTAL 4036740 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 7319317 + PPPH1H 479574 + PPPH2H 236781 + PPHH 15704 + PHPH1P 3170 + PHPH2P 10341 + PHHH1P 227 + PHHH2P 358 + HHHH 9 + + TOTAL 8065481 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812257557785 a.u. + E2(AA) = -0.034135963950 a.u. + E2(BB) = -0.004818488878 a.u. + E2(AB) = -0.128013109609 a.u. + E2(SINGLE) = -0.004420952766 a.u. + E2(TOT) = -0.166967562436 a.u. + Total MP2 energy = -74.983646072988 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 49 30]-0.01431 [ 4 2 79 30]-0.01431 [ 4 2 82 33]-0.01312 +[ 3 2 52 33]-0.01312 [ 4 3 82 52]-0.01299 [ 4 3 79 49]-0.01280 +[ 4 2 82 30]-0.01266 [ 3 2 52 30]-0.01266 [ 4 3 109 9] 0.01248 +[ 3 2 49 33]-0.01163 [ 4 2 79 33]-0.01163 [ 4 3 82 49]-0.01153 +[ 4 3 79 52]-0.01153 [ 3 2 68 10]-0.01082 [ 4 2 98 10]-0.01082 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 5580 symmetry allowed elements): 0.0798860243. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 28 6]-0.00964 [ 2 1 31 6]-0.00832 [ 2 1 67 47] 0.00769 +[ 2 1 98 78] 0.00769 [ 2 1 98 77] 0.00749 [ 2 1 67 46] 0.00749 +[ 2 1 31 12] 0.00727 [ 2 1 28 12] 0.00622 [ 2 1 70 47]-0.00576 +[ 2 1 101 78]-0.00576 [ 2 1 28 3] 0.00566 [ 2 1 101 77]-0.00537 +[ 2 1 70 46]-0.00537 [ 2 1 98 79] 0.00491 [ 2 1 67 48] 0.00491 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 984 symmetry allowed elements): 0.0319667675. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 30 28]-0.02359 [ 2 2 33 31]-0.02171 [ 2 2 30 31]-0.01885 +[ 2 2 33 28]-0.01852 [ 3 2 49 28]-0.01675 [ 4 2 79 28]-0.01675 +[ 4 2 82 31]-0.01603 [ 3 2 52 31]-0.01603 [ 4 2 82 28]-0.01454 +[ 3 2 52 28]-0.01454 [ 2 2 10 7]-0.01435 [ 2 1 30 6]-0.01432 +[ 3 2 49 31]-0.01376 [ 4 2 79 31]-0.01376 [ 2 1 33 6]-0.01372 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 15704 symmetry allowed elements): 0.1530978432. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 5.12/ 73.25 seconds. +--executable xintprc finished with status 0 in 73.32 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.171451416962 a.u. + transposing abij + The total correlation energy is -0.184343519883 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.69897282E-02. + Largest element of DIIS residual : -0.69897282E-02. + transposing abij + The total correlation energy is -0.187266428500 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.34398755E-02. + Largest element of DIIS residual : -0.19295764E-02. + transposing abij + The total correlation energy is -0.188400316869 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.10785084E-02. + Largest element of DIIS residual : -0.68627005E-03. + transposing abij + The total correlation energy is -0.188606198328 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.47699854E-03. + Largest element of DIIS residual : -0.34001943E-03. + transposing abij + The total correlation energy is -0.188652124753 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.24719162E-03. + Largest element of DIIS residual : -0.16392058E-03. + transposing abij + The total correlation energy is -0.188667300117 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.87529557E-04. + Largest element of DIIS residual : 0.59880650E-04. + transposing abij + The total correlation energy is -0.188673967303 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.37617619E-04. + Largest element of DIIS residual : -0.16673617E-04. + transposing abij + The total correlation energy is -0.188677255944 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10745602E-04. + Largest element of DIIS residual : -0.60972025E-05. + transposing abij + The total correlation energy is -0.188677139183 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.57602141E-05. + Largest element of DIIS residual : -0.28620948E-05. + transposing abij + The total correlation energy is -0.188676944699 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.14479804E-05. + Largest element of DIIS residual : 0.90128241E-06. + transposing abij + The total correlation energy is -0.188676859992 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.58757160E-06. + Largest element of DIIS residual : 0.51697766E-06. + transposing abij + The total correlation energy is -0.188676873070 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.16095286E-06. + Largest element of DIIS residual : 0.13955563E-06. + transposing abij + The total correlation energy is -0.188676865981 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.56846397E-07. + Largest element of DIIS residual : -0.46035908E-07. + transposing abij + The total correlation energy is -0.188676868127 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.33876256E-07. + Largest element of DIIS residual : -0.16591150E-07. + transposing abij + The total correlation energy is -0.188676869062 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.19381010E-07. + Largest element of DIIS residual : -0.86789618E-08. + transposing abij + The total correlation energy is -0.188676870042 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.49538689E-08. + Largest element of DIIS residual : 0.48812743E-08. + transposing abij + The total correlation energy is -0.188676870370 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.23226114E-08. + Largest element of DIIS residual : -0.20350230E-08. + transposing abij + The total correlation energy is -0.188676870633 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.79447251E-09. + Largest element of DIIS residual : 0.47530365E-09. + transposing abij + The total correlation energy is -0.188676870739 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.32602633E-09. + Largest element of DIIS residual : 0.25712975E-09. + transposing abij + The total correlation energy is -0.188676870792 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.23876273E-09. + Largest element of DIIS residual : -0.22544977E-09. + transposing abij + The total correlation energy is -0.188676870811 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.23545242E-09. + Largest element of DIIS residual : -0.18636769E-09. + transposing abij + The total correlation energy is -0.188676870832 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.93030367E-10. + Largest element of DIIS residual : -0.40796505E-10. + Amplitude equations converged in 22iterations. + The total correlation energy is -0.188676870828 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01574 [ 1 8 ] 0.01375 [ 1 16 ]-0.01262 +[ 2 30 ] 0.01117 [ 2 33 ] 0.00948 [ 1 5 ]-0.00862 +[ 1 14 ]-0.00750 [ 1 7 ]-0.00707 [ 2 35 ] 0.00508 +[ 2 29 ] 0.00502 [ 3 48 ]-0.00464 [ 4 78 ]-0.00464 +[ 4 79 ]-0.00397 [ 3 49 ]-0.00397 [ 1 21 ] 0.00393 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 81 symmetry allowed elements): 0.0344085852. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 49 30]-0.01532 [ 4 2 79 30]-0.01532 [ 4 3 79 49]-0.01432 +[ 4 3 82 52]-0.01384 [ 4 2 82 33]-0.01365 [ 3 2 52 33]-0.01365 +[ 4 2 82 30]-0.01312 [ 3 2 52 30]-0.01312 [ 4 3 109 9] 0.01268 +[ 4 3 82 49]-0.01259 [ 4 3 79 52]-0.01259 [ 3 2 49 33]-0.01248 +[ 4 2 79 33]-0.01248 [ 3 2 68 10]-0.01188 [ 4 2 98 10]-0.01188 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 5580 symmetry allowed elements): 0.0841109190. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 28 ]-0.02303 [ 2 27 ]-0.01949 [ 1 6 ]-0.01663 +[ 1 3 ] 0.01551 [ 1 7 ]-0.01404 [ 1 13 ] 0.01051 +[ 1 5 ] 0.00739 [ 2 31 ]-0.00514 [ 2 33 ]-0.00431 +[ 2 30 ] 0.00340 [ 1 19 ]-0.00331 [ 1 12 ] 0.00297 +[ 2 34 ] 0.00284 [ 2 39 ] 0.00255 [ 1 20 ] 0.00101 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 43 symmetry allowed elements): 0.0433943408. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 67 47] 0.00953 [ 2 1 98 78] 0.00953 [ 2 1 98 77] 0.00934 +[ 2 1 67 46] 0.00934 [ 2 1 28 6]-0.00913 [ 2 1 31 6]-0.00729 +[ 2 1 70 47]-0.00605 [ 2 1 101 78]-0.00605 [ 2 1 31 12] 0.00605 +[ 2 1 98 79] 0.00601 [ 2 1 67 48] 0.00601 [ 2 1 97 77]-0.00599 +[ 2 1 66 46]-0.00599 [ 2 1 28 3] 0.00590 [ 2 1 66 47]-0.00586 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 984 symmetry allowed elements): 0.0348265338. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 30 28]-0.02790 [ 2 2 33 31]-0.02433 [ 2 2 33 28]-0.02278 +[ 2 2 30 31]-0.02183 [ 3 2 49 28]-0.01989 [ 4 2 79 28]-0.01989 +[ 4 1 109 47] 0.01747 [ 4 1 9 78] 0.01747 [ 3 1 109 78] 0.01747 +[ 3 1 9 47]-0.01747 [ 4 2 82 31]-0.01728 [ 3 2 52 31]-0.01728 +[ 4 1 9 77] 0.01719 [ 3 1 109 77] 0.01719 [ 4 1 109 46] 0.01719 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 15704 symmetry allowed elements): 0.1842792603. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.171451416962 -74.983708974748 DIIS + 1 -0.184343519883 -74.996601077668 DIIS + 2 -0.187266428500 -74.999523986286 DIIS + 3 -0.188400316869 -75.000657874655 DIIS + 4 -0.188606198328 -75.000863756113 DIIS + 5 -0.188652124753 -75.000909682538 DIIS + 6 -0.188667300117 -75.000924857902 DIIS + 7 -0.188673967303 -75.000931525089 DIIS + 8 -0.188677255944 -75.000934813729 DIIS + 9 -0.188677139183 -75.000934696969 DIIS + 10 -0.188676944699 -75.000934502485 DIIS + 11 -0.188676859992 -75.000934417778 DIIS + 12 -0.188676873070 -75.000934430856 DIIS + 13 -0.188676865981 -75.000934423766 DIIS + 14 -0.188676868127 -75.000934425913 DIIS + 15 -0.188676869062 -75.000934426848 DIIS + 16 -0.188676870042 -75.000934427828 DIIS + 17 -0.188676870370 -75.000934428155 DIIS + 18 -0.188676870633 -75.000934428419 DIIS + 19 -0.188676870739 -75.000934428525 DIIS + 20 -0.188676870792 -75.000934428578 DIIS + 21 -0.188676870811 -75.000934428597 DIIS + 22 -0.188676870828 -75.000934428613 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.81225755778547 a.u. + The correlation energy is -0.18867687082802 a.u. + The total energy is -75.00093442861349 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 1627.30/ 279.57 seconds. +--executable xvcc finished with status 0 in 279.67 seconds (walltime). + The final electronic energy is -75.000934428613490 a.u. + This computation required 681.43 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 18 11:30:49 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aV5Z-EMSL_CCSDpT.txt b/O/NR/CFOUR-CFOUR/FC/aV5Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..7d97ba7 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aV5Z-EMSL_CCSDpT.txt @@ -0,0 +1,1439 @@ +Starting run at: Mon Mar 18 10:49:42 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra708 + Mon Mar 18 10:49:43 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV5Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 127 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 1.79 seconds. +--executable xjoda finished with status 0 in 1.90 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 6 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 15 7 + 164200.000000000 2.600000000000000E-005 -6.000000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 24590.0000000000 2.050000000000000E-004 -4.600000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 5592.00000000000 1.076000000000000E-003 -2.440000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1582.00000000000 4.522000000000000E-003 -1.031000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 516.100000000000 1.610800000000000E-002 -3.688000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 187.200000000000 4.908500000000000E-002 -1.151400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 73.9300000000000 0.124857000000000 -3.043500000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 31.2200000000000 0.251686000000000 -6.814700000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 13.8100000000000 0.362420000000000 -0.120368000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.25600000000000 0.279051000000000 -0.148260000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.77600000000000 6.355200000000000E-002 9.905000000000001E-003 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.13800000000000 1.063000000000000E-003 0.384286000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.460000000000000 1.144000000000000E-003 0.536805000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.182900000000000 -4.000000000000000E-005 0.202687000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 6.550000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 9 6 + 195.500000000000 9.180000000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 46.1600000000000 7.388000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 14.5800000000000 3.495800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 5.29600000000000 0.115431000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.09400000000000 0.256803000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.847100000000000 0.373938000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.336800000000000 0.343447000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.128500000000000 0.129706000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 4.460000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.87900000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.30700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.905000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.355000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.131000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 4.01600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.55400000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.601000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.237000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.35000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.18900000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.517000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.31900000000000 1.00000000000000 0.000000000000000E+000 + 1.02400000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.05/ 0.06 SECONDS. + @TWOEL-I, 97999 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 824535 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 495047 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1901362 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 3318943. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 8.07/ 8.74 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 8.15/ 9.26 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 9.34 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.09 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 127 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 26 + 2 20 + 3 20 + 4 11 + 5 20 + 6 11 + 7 11 + 8 8 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 1077901 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 8 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.724276419901699 0.9112441383D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.650823890962855 0.9112298107D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.502540018765814 0.2366869782D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.738868112550719 0.2355318486D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.409783675319602 0.1611822991D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.796737434409991 0.5778800474D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.811918666075940 0.8791407767D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.812176922107383 0.1932649915D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.812238484786562 0.1240851459D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.812256928447312 0.3562382412D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.812257556475231 0.1064467412D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.812257557703077 0.3940603445D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.812257557784179 0.6789014828D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.812257557785742 0.1395313718D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.812257557785458 0.2407619278D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.812257557785330 0.1500906066D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.812257557785330 0.4278298254D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.812257557785458 0.2841167574D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000002 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.812257557785472 0.1697678858D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 2 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7059827994 -563.4384366282 Ag Ag (1) + 2 2 -1.4043795598 -38.2151106418 Ag Ag (1) + 3 47 -0.7027111866 -19.1217435168 u B3u (3) + 4 78 -0.7027111866 -19.1217435168 u B1u (5) + 5 27 -0.6065343006 -16.5046373992 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 79 0.1044258360 2.8415714606 u B1u (5) + 7 48 0.1044258360 2.8415714606 u B3u (3) + 8 28 0.1098144448 2.9882029593 Au B2u (2) + 9 3 0.1210678883 3.2944247254 Ag Ag (1) + 10 4 0.3915678734 10.6551035302 g Ag (1) + 11 109 0.3915678734 10.6551035302 g B2g (7) + 12 67 0.3997944021 10.8789587575 g B1g (4) + 13 98 0.3997944021 10.8789587575 g B3g (6) + 14 5 0.4023720406 10.9490998660 Ag Ag (1) + 15 80 0.4713546003 12.8262107464 u B1u (5) + 16 49 0.4713546003 12.8262107464 u B3u (3) + 17 29 0.4939727171 13.4416809954 Au B2u (2) + 18 6 0.7231992214 19.6792512873 Ag Ag (1) + 19 81 0.9579292785 26.0665808679 u B1u (5) + 20 50 0.9579292785 26.0665808679 u B3u (3) + 21 30 0.9673819627 26.3238014814 u B2u (2) + 22 120 0.9673819627 26.3238014814 u Au (8) + 23 82 0.9730693636 26.4785635264 u B1u (5) + 24 51 0.9730693636 26.4785635264 u B3u (3) + 25 31 0.9749607901 26.5300318606 Au B2u (2) + 26 7 1.2094368028 32.9104485378 g Ag (1) + 27 110 1.2094368028 32.9104485378 g B2g (7) + 28 68 1.2372110430 33.6662240390 g B1g (4) + 29 99 1.2372110430 33.6662240390 g B3g (6) + 30 8 1.2452939968 33.8861723913 Ag Ag (1) + 31 83 1.5991554204 43.5152312606 u B1u (5) + 32 52 1.5991554204 43.5152312606 u B3u (3) + 33 32 1.6497823516 44.8928600961 Au B2u (2) + 34 111 2.5733343422 70.0239874010 g B2g (7) + 35 9 2.5733343422 70.0239874010 g Ag (1) + 36 100 2.5878968153 70.4202524404 g B3g (6) + 37 69 2.5878968153 70.4202524404 g B1g (4) + 38 10 2.5983266473 70.7040625989 g Ag (1) + 39 112 2.5983266473 70.7040625989 g B2g (7) + 40 101 2.6045980165 70.8747152285 g B3g (6) + 41 70 2.6045980165 70.8747152285 g B1g (4) + 42 11 2.6066908694 70.9316646534 Ag Ag (1) + 43 53 2.8186284964 76.6987806780 u B3u (3) + 44 84 2.8186284964 76.6987806780 u B1u (5) + 45 12 2.8326200678 77.0795106909 Ag Ag (1) + 46 33 2.8447289009 77.4090087927 u B2u (2) + 47 121 2.8447289009 77.4090087927 u Au (8) + 48 54 2.8602370890 77.8310080424 u B3u (3) + 49 85 2.8602370890 77.8310080424 u B1u (5) + 50 34 2.8653330517 77.9696762386 Au B2u (2) + 51 13 3.1549765365 85.8512761540 g Ag (1) + 52 113 3.1549765365 85.8512761540 g B2g (7) + 53 102 3.2057413016 87.2326556388 g B3g (6) + 54 71 3.2057413016 87.2326556388 g B1g (4) + 55 14 3.2214396053 87.6598281988 Ag Ag (1) + 56 55 4.7899328645 130.3406996349 u B3u (3) + 57 86 4.7899328645 130.3406996349 u B1u (5) + 58 35 4.8631951077 132.3342666252 Au B2u (2) + 59 56 6.1176149414 166.4687656629 u B3u (3) + 60 87 6.1176149414 166.4687656629 u B1u (5) + 61 36 6.1374104224 167.0074280874 B2u (2) + 62 122 6.1374104224 167.0074280874 Au (8) + 63 57 6.1527883974 167.4258840597 u B3u (3) + 64 88 6.1527883974 167.4258840597 u B1u (5) + 65 123 6.1637649982 167.7245725527 u Au (8) + 66 37 6.1637649982 167.7245725527 u B2u (2) + 67 58 6.1703484920 167.9037185285 u B3u (3) + 68 89 6.1703484920 167.9037185285 u B1u (5) + 69 38 6.1725426295 167.9634240454 Au B2u (2) + 70 15 6.9772136106 189.8596346215 g Ag (1) + 71 114 6.9772136106 189.8596346215 g B2g (7) + 72 72 7.0075896761 190.6862093858 g B1g (4) + 73 103 7.0075896761 190.6862093858 g B3g (6) + 74 115 7.0292308481 191.2750956160 g B2g (7) + 75 16 7.0292308481 191.2750956160 g Ag (1) + 76 73 7.0421989464 191.6279755090 g B1g (4) + 77 104 7.0421989464 191.6279755090 g B3g (6) + 78 17 7.0465194332 191.7455419310 Ag Ag (1) + 79 90 7.2850157680 198.2353571379 u B1u (5) + 80 59 7.2850157680 198.2353571379 u B3u (3) + 81 124 7.3299394639 199.4577930498 u Au (8) + 82 39 7.3299394639 199.4577930498 u B2u (2) + 83 60 7.3566981008 200.1859325778 u B3u (3) + 84 91 7.3566981008 200.1859325778 u B1u (5) + 85 40 7.3655377972 200.4264729470 Au B2u (2) + 86 18 8.2160537690 223.5701891435 g Ag (1) + 87 116 8.2160537690 223.5701891435 g B2g (7) + 88 105 8.2791437798 225.2869556150 g B3g (6) + 89 74 8.2791437798 225.2869556150 g B1g (4) + 90 19 8.2998614412 225.8507118434 Ag Ag (1) + 91 20 10.0813804668 274.3283090831 Ag Ag (1) + 92 61 15.5812514714 423.9874076393 u B3u (3) + 93 92 15.5812514714 423.9874076393 u B1u (5) + 94 41 15.6488966090 425.8281254138 Au B2u (2) + 95 93 16.1057109989 438.2586769216 u B1u (5) + 96 62 16.1057109989 438.2586769216 u B3u (3) + 97 125 16.1382980366 439.1454152977 Au (8) + 98 42 16.1382980366 439.1454152977 B2u (2) + 99 94 16.1636129958 439.8342703577 u B1u (5) + 100 63 16.1636129958 439.8342703577 u B3u (3) + 101 43 16.1816806246 440.3259155324 u B2u (2) + 102 126 16.1816806246 440.3259155324 u Au (8) + 103 95 16.1925159274 440.6207591121 u B1u (5) + 104 64 16.1925159274 440.6207591121 u B3u (3) + 105 44 16.1961268639 440.7190176896 Au B2u (2) + 106 117 18.9395122380 515.3703289168 g B2g (7) + 107 21 18.9395122380 515.3703289168 g Ag (1) + 108 75 18.9821295691 516.5300054535 g B1g (4) + 109 106 18.9821295691 516.5300054535 g B3g (6) + 110 118 19.0124988930 517.3563967684 g B2g (7) + 111 22 19.0124988930 517.3563967684 g Ag (1) + 112 76 19.0306942285 517.8515170194 g B1g (4) + 113 107 19.0306942285 517.8515170194 g B3g (6) + 114 96 19.0342548072 517.9484052930 u B1u (5) + 115 65 19.0342548072 517.9484052931 u B3u (3) + 116 23 19.0367552044 518.0164445592 Ag Ag (1) + 117 127 19.0856152578 519.3459942060 u Au (8) + 118 45 19.0856152578 519.3459942060 u B2u (2) + 119 66 19.1163697943 520.1828676890 u B3u (3) + 120 97 19.1163697943 520.1828676890 u B1u (5) + 121 46 19.1266032151 520.4613332268 Au B2u (2) + 122 119 21.9093192306 596.1828856157 g B2g (7) + 123 24 21.9093192306 596.1828856157 g Ag (1) + 124 108 21.9678332833 597.7751339381 g B3g (6) + 125 77 21.9678332833 597.7751339381 g B1g (4) + 126 25 21.9873415975 598.3059821575 Ag Ag (1) + 127 26 59.7109774064 1624.8182993934 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6329940246 -561.4523110925 Ag Ag (1) + 2 2 -1.0855193849 -29.5384841715 Ag Ag (1) + 3 27 -0.5269468830 -14.3389536656 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 78 0.0567250991 1.5435684212 u B1u (5) + 5 47 0.0567250991 1.5435684212 u B3u (3) + 6 28 0.1112262928 3.0266212964 Au B2u (2) + 7 3 0.1299518603 3.5361698953 Ag Ag (1) + 8 48 0.1565463035 4.2598414839 u B3u (3) + 9 79 0.1565463035 4.2598414839 u B1u (5) + 10 4 0.4032628500 10.9733400214 g Ag (1) + 11 109 0.4032628500 10.9733400214 g B2g (7) + 12 67 0.4062772977 11.0553673144 g B1g (4) + 13 98 0.4062772977 11.0553673144 g B3g (6) + 14 5 0.4075687103 11.0905084385 Ag Ag (1) + 15 29 0.5040491558 13.7158748307 Au B2u (2) + 16 80 0.5632122782 15.3257852376 u B1u (5) + 17 49 0.5632122782 15.3257852376 u B3u (3) + 18 6 0.7620261506 20.7357857442 Ag Ag (1) + 19 81 0.9665908464 26.3022741110 u B1u (5) + 20 50 0.9665908464 26.3022741110 u B3u (3) + 21 30 0.9733873249 26.4872156946 u B2u (2) + 22 120 0.9733873249 26.4872156946 u Au (8) + 23 51 0.9776102018 26.6021260164 u B3u (3) + 24 82 0.9776102018 26.6021260164 u B1u (5) + 25 31 0.9790197360 26.6404813929 Au B2u (2) + 26 7 1.2810962702 34.8604017811 Ag Ag (1) + 27 68 1.2824266064 34.8966020682 g B1g (4) + 28 99 1.2824266064 34.8966020682 g B3g (6) + 29 8 1.2901395180 35.1064810625 g Ag (1) + 30 110 1.2901395180 35.1064810625 g B2g (7) + 31 32 1.6745647857 45.5672244111 Au B2u (2) + 32 52 1.7271833883 46.9990493815 u B3u (3) + 33 83 1.7271833883 46.9990493815 u B1u (5) + 34 9 2.5887909326 70.4445826098 g Ag (1) + 35 111 2.5887909326 70.4445826098 g B2g (7) + 36 100 2.5997329359 70.7423296556 g B3g (6) + 37 69 2.5997329359 70.7423296556 g B1g (4) + 38 10 2.6076726217 70.9583794905 g Ag (1) + 39 112 2.6076726217 70.9583794905 g B2g (7) + 40 70 2.6124847968 71.0893254320 g B1g (4) + 41 101 2.6124847968 71.0893254320 g B3g (6) + 42 11 2.6140967415 71.1331886775 Ag Ag (1) + 43 53 2.8670970177 78.0176761943 u B3u (3) + 44 84 2.8670970177 78.0176761943 u B1u (5) + 45 33 2.8786443740 78.3318957324 u B2u (2) + 46 121 2.8786443740 78.3318957324 u Au (8) + 47 54 2.8860056020 78.5322049305 u B3u (3) + 48 85 2.8860056020 78.5322049305 u B1u (5) + 49 34 2.8884594739 78.5989781803 Au B2u (2) + 50 12 2.9043092145 79.0302715485 Ag Ag (1) + 51 13 3.2867794878 89.4378167939 Ag Ag (1) + 52 102 3.2892943860 89.5062506543 g B3g (6) + 53 71 3.2892943860 89.5062506543 g B1g (4) + 54 14 3.3022944067 89.8599991993 g Ag (1) + 55 113 3.3022944067 89.8599991993 g B2g (7) + 56 35 4.8967483956 133.2472980065 Au B2u (2) + 57 55 4.9169847849 133.7979581531 u B3u (3) + 58 86 4.9169847849 133.7979581531 u B1u (5) + 59 56 6.1409724601 167.1043560615 u B3u (3) + 60 87 6.1409724601 167.1043560615 u B1u (5) + 61 36 6.1563295377 167.5222433872 B2u (2) + 62 122 6.1563295377 167.5222433872 Au (8) + 63 57 6.1684078360 167.8509105941 u B3u (3) + 64 88 6.1684078360 167.8509105941 u B1u (5) + 65 123 6.1771052037 168.0875780011 u Au (8) + 66 37 6.1771052037 168.0875780011 u B2u (2) + 67 89 6.1823511481 168.2303274056 u B1u (5) + 68 58 6.1823511481 168.2303274056 u B3u (3) + 69 38 6.1841043317 168.2780339557 Au B2u (2) + 70 15 7.0259287268 191.1852403251 g Ag (1) + 71 114 7.0259287268 191.1852403251 g B2g (7) + 72 72 7.0451167735 191.7073736202 g B1g (4) + 73 103 7.0451167735 191.7073736202 g B3g (6) + 74 115 7.0590680944 192.0870083648 g B2g (7) + 75 16 7.0590680944 192.0870083648 g Ag (1) + 76 73 7.0675334060 192.3173612031 g B1g (4) + 77 104 7.0675334060 192.3173612031 g B3g (6) + 78 17 7.0703706304 192.3945660029 Ag Ag (1) + 79 90 7.3775283823 200.7527533555 u B1u (5) + 80 59 7.3775283823 200.7527533555 u B3u (3) + 81 124 7.3952505887 201.2349991074 u Au (8) + 82 39 7.3952505887 201.2349991074 u B2u (2) + 83 60 7.4064446490 201.5396049737 u B3u (3) + 84 91 7.4064446490 201.5396049737 u B1u (5) + 85 40 7.4102061590 201.6419608655 Au B2u (2) + 86 116 8.3560630714 227.3800359492 g B2g (7) + 87 18 8.3560630714 227.3800359492 g Ag (1) + 88 105 8.3604851504 227.5003668375 g B3g (6) + 89 74 8.3604851504 227.5003668375 g B1g (4) + 90 19 8.3627249344 227.5613144576 Ag Ag (1) + 91 20 10.1524655607 276.2626328282 Ag Ag (1) + 92 61 15.6686865108 426.3666360190 u B3u (3) + 93 92 15.6686865108 426.3666360190 u B1u (5) + 94 41 15.6749500191 426.5370747450 Au B2u (2) + 95 93 16.1535330663 439.5599815303 u B1u (5) + 96 62 16.1535330663 439.5599815303 u B3u (3) + 97 125 16.1772339879 440.2049163971 Au (8) + 98 42 16.1772339879 440.2049163971 B2u (2) + 99 94 16.1958581692 440.7117061328 u B1u (5) + 100 63 16.1958581692 440.7117061328 u B3u (3) + 101 43 16.2092605954 441.0764046921 u B2u (2) + 102 126 16.2092605954 441.0764046921 u Au (8) + 103 95 16.2173411573 441.2962879587 u B1u (5) + 104 64 16.2173411573 441.2962879587 u B3u (3) + 105 44 16.2200411262 441.3697578490 Au B2u (2) + 106 117 19.0120395952 517.3438986417 g B2g (7) + 107 21 19.0120395952 517.3438986417 g Ag (1) + 108 75 19.0383553658 518.0599871633 g B1g (4) + 109 106 19.0383553658 518.0599871633 g B3g (6) + 110 118 19.0574060641 518.5783830190 g B2g (7) + 111 22 19.0574060641 518.5783830190 g Ag (1) + 112 76 19.0689352253 518.8921074467 g B1g (4) + 113 107 19.0689352253 518.8921074467 g B3g (6) + 114 23 19.0727944829 518.9971231828 Ag Ag (1) + 115 96 19.1269558652 520.4709293237 u B1u (5) + 116 65 19.1269558652 520.4709293237 u B3u (3) + 117 127 19.1515555756 521.1403214731 u Au (8) + 118 45 19.1515555756 521.1403214731 u B2u (2) + 119 97 19.1666718489 521.5516561817 u B1u (5) + 120 66 19.1666718489 521.5516561817 u B3u (3) + 121 46 19.1717578843 521.6900542414 Au B2u (2) + 122 119 22.0018437813 598.7006066398 g B2g (7) + 123 24 22.0018437813 598.7006066399 g Ag (1) + 124 108 22.0226896559 599.2678517253 g B3g (6) + 125 77 22.0226896559 599.2678517253 g B1g (4) + 126 25 22.0299620051 599.4657424086 Ag Ag (1) + 127 26 59.7392274366 1625.5870217982 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.88/ 1.06 seconds. +--executable xvscf finished with status 0 in 1.14 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 126 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 126 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 97999 AO integrals were read. + 126739 MO integrals (Spin case AAAA) were written to HF2AA. + 126739 MO integrals (Spin case BBBB) were written to HF2BB. + 252289 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 495047 AO integrals were read. + 580716 MO integrals (Spin case AAAA) were written to HF2AA. + 580716 MO integrals (Spin case BBBB) were written to HF2BB. + 1161432 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 824535 AO integrals were read. + 1041621 MO integrals (Spin case AAAA) were written to HF2AA. + 1041620 MO integrals (Spin case BBBB) were written to HF2BB. + 2076430 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1901362 AO integrals were read. + 2287665 MO integrals (Spin case AAAA) were written to HF2AA. + 2287665 MO integrals (Spin case BBBB) were written to HF2BB. + 4575330 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4043796 1 64 16.1925159 3 + 2 -0.6065343 2 65 19.0342548 3 + 3 -0.7027112 3 66 19.1163698 3 + 4 -0.7027112 5 67 0.3997944 4 + 5 0.1210679 1 68 1.2372110 4 + 6 0.3915679 1 69 2.5878968 4 + 7 0.4023720 1 70 2.6045980 4 + 8 0.7231992 1 71 3.2057413 4 + 9 1.2094368 1 72 7.0075897 4 + 10 1.2452940 1 73 7.0421989 4 + 11 2.5733343 1 74 8.2791438 4 + 12 2.5983266 1 75 18.9821296 4 + 13 2.6066909 1 76 19.0306942 4 + 14 2.8326201 1 77 21.9678333 4 + 15 3.1549765 1 78 0.1044258 5 + 16 3.2214396 1 79 0.4713546 5 + 17 6.9772136 1 80 0.9579293 5 + 18 7.0292308 1 81 0.9730694 5 + 19 7.0465194 1 82 1.5991554 5 + 20 8.2160538 1 83 2.8186285 5 + 21 8.2998614 1 84 2.8602371 5 + 22 10.0813805 1 85 4.7899329 5 + 23 18.9395122 1 86 6.1176149 5 + 24 19.0124989 1 87 6.1527884 5 + 25 19.0367552 1 88 6.1703485 5 + 26 21.9093192 1 89 7.2850158 5 + 27 21.9873416 1 90 7.3566981 5 + 28 59.7109774 1 91 15.5812515 5 + 29 0.1098144 2 92 16.1057110 5 + 30 0.4939727 2 93 16.1636130 5 + 31 0.9673820 2 94 16.1925159 5 + 32 0.9749608 2 95 19.0342548 5 + 33 1.6497824 2 96 19.1163698 5 + 34 2.8447289 2 97 0.3997944 6 + 35 2.8653331 2 98 1.2372110 6 + 36 4.8631951 2 99 2.5878968 6 + 37 6.1374104 2 100 2.6045980 6 + 38 6.1637650 2 101 3.2057413 6 + 39 6.1725426 2 102 7.0075897 6 + 40 7.3299395 2 103 7.0421989 6 + 41 7.3655378 2 104 8.2791438 6 + 42 15.6488966 2 105 18.9821296 6 + 43 16.1382980 2 106 19.0306942 6 + 44 16.1816806 2 107 21.9678333 6 + 45 16.1961269 2 108 0.3915679 7 + 46 19.0856153 2 109 1.2094368 7 + 47 19.1266032 2 110 2.5733343 7 + 48 0.1044258 3 111 2.5983266 7 + 49 0.4713546 3 112 3.1549765 7 + 50 0.9579293 3 113 6.9772136 7 + 51 0.9730694 3 114 7.0292308 7 + 52 1.5991554 3 115 8.2160538 7 + 53 2.8186285 3 116 18.9395122 7 + 54 2.8602371 3 117 19.0124989 7 + 55 4.7899329 3 118 21.9093192 7 + 56 6.1176149 3 119 0.9673820 8 + 57 6.1527884 3 120 2.8447289 8 + 58 6.1703485 3 121 6.1374104 8 + 59 7.2850158 3 122 6.1637650 8 + 60 7.3566981 3 123 7.3299395 8 + 61 15.5812515 3 124 16.1382980 8 + 62 16.1057110 3 125 16.1816806 8 + 63 16.1636130 3 126 19.0856153 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0855194 1 64 19.1269559 3 + 2 -0.5269469 2 65 19.1666718 3 + 3 0.1299519 1 66 0.4062773 4 + 4 0.4032628 1 67 1.2824266 4 + 5 0.4075687 1 68 2.5997329 4 + 6 0.7620262 1 69 2.6124848 4 + 7 1.2810963 1 70 3.2892944 4 + 8 1.2901395 1 71 7.0451168 4 + 9 2.5887909 1 72 7.0675334 4 + 10 2.6076726 1 73 8.3604852 4 + 11 2.6140967 1 74 19.0383554 4 + 12 2.9043092 1 75 19.0689352 4 + 13 3.2867795 1 76 22.0226897 4 + 14 3.3022944 1 77 0.0567251 5 + 15 7.0259287 1 78 0.1565463 5 + 16 7.0590681 1 79 0.5632123 5 + 17 7.0703706 1 80 0.9665908 5 + 18 8.3560631 1 81 0.9776102 5 + 19 8.3627249 1 82 1.7271834 5 + 20 10.1524656 1 83 2.8670970 5 + 21 19.0120396 1 84 2.8860056 5 + 22 19.0574061 1 85 4.9169848 5 + 23 19.0727945 1 86 6.1409725 5 + 24 22.0018438 1 87 6.1684078 5 + 25 22.0299620 1 88 6.1823511 5 + 26 59.7392274 1 89 7.3775284 5 + 27 0.1112263 2 90 7.4064446 5 + 28 0.5040492 2 91 15.6686865 5 + 29 0.9733873 2 92 16.1535331 5 + 30 0.9790197 2 93 16.1958582 5 + 31 1.6745648 2 94 16.2173412 5 + 32 2.8786444 2 95 19.1269559 5 + 33 2.8884595 2 96 19.1666718 5 + 34 4.8967484 2 97 0.4062773 6 + 35 6.1563295 2 98 1.2824266 6 + 36 6.1771052 2 99 2.5997329 6 + 37 6.1841043 2 100 2.6124848 6 + 38 7.3952506 2 101 3.2892944 6 + 39 7.4102062 2 102 7.0451168 6 + 40 15.6749500 2 103 7.0675334 6 + 41 16.1772340 2 104 8.3604852 6 + 42 16.2092606 2 105 19.0383554 6 + 43 16.2200411 2 106 19.0689352 6 + 44 19.1515556 2 107 22.0226897 6 + 45 19.1717579 2 108 0.4032628 7 + 46 0.0567251 3 109 1.2901395 7 + 47 0.1565463 3 110 2.5887909 7 + 48 0.5632123 3 111 2.6076726 7 + 49 0.9665908 3 112 3.3022944 7 + 50 0.9776102 3 113 7.0259287 7 + 51 1.7271834 3 114 7.0590681 7 + 52 2.8670970 3 115 8.3560631 7 + 53 2.8860056 3 116 19.0120396 7 + 54 4.9169848 3 117 19.0574061 7 + 55 6.1409725 3 118 22.0018438 7 + 56 6.1684078 3 119 0.9733873 8 + 57 6.1823511 3 120 2.8786444 8 + 58 7.3775284 3 121 6.1563295 8 + 59 7.4064446 3 122 6.1771052 8 + 60 15.6686865 3 123 7.3952506 8 + 61 16.1535331 3 124 16.1772340 8 + 62 16.1958582 3 125 16.2092606 8 + 63 16.2173412 3 126 19.1515556 8 +------------------------------------------------------------------------ + -1.40437955983601 -0.606534300613525 -0.702711186555719 + -0.702711186555693 0.121067888278127 0.391567873401185 + 0.402372040593346 0.723199221371081 1.20943680275439 + 1.24529399675128 2.57333434216362 2.59832664733010 + 2.60669086943204 2.83262006778186 3.15497653654824 + 3.22143960526318 6.97721361059001 7.02923084814671 + 7.04651943315155 8.21605376900687 8.29986144120245 + 10.0813804667898 18.9395122379833 19.0124988929592 + 19.0367552044121 21.9093192305562 21.9873415975419 + 59.7109774063664 0.109814444762377 0.493972717145068 + 0.967381962705954 0.974960790143568 1.64978235160624 + 2.84472890094417 2.86533305170504 4.86319510772065 + 6.13741042241167 6.16376499816875 6.17254262954409 + 7.32993946385605 7.36553779720731 15.6488966089774 + 16.1382980366123 16.1816806246005 16.1961268639361 + 19.0856152578395 19.1266032151394 0.104425836012235 + 0.471354600309987 0.957929278519939 0.973069363553385 + 1.59915542039662 2.81862849640927 2.86023708895258 + 4.78993286445163 6.11761494135979 6.15278839736076 + 6.17034849204027 7.28501576799276 7.35669810075733 + 15.5812514713706 16.1057109989360 16.1636129957912 + 16.1925159274363 19.0342548072382 19.1163697943031 + 0.399794402128468 1.23721104304326 2.58789681528830 + 2.60459801645059 3.20574130159067 7.00758967608387 + 7.04219894638004 8.27914377977006 18.9821295691076 + 19.0306942284838 21.9678332832613 0.104425836012230 + 0.471354600309934 0.957929278519938 0.973069363553377 + 1.59915542039654 2.81862849640928 2.86023708895260 + 4.78993286445174 6.11761494135980 6.15278839736078 + 6.17034849204029 7.28501576799274 7.35669810075738 + 15.5812514713713 16.1057109989360 16.1636129957911 + 16.1925159274362 19.0342548072380 19.1163697943031 + 0.399794402128478 1.23721104304327 2.58789681528827 + 2.60459801645059 3.20574130159064 7.00758967608390 + 7.04219894638011 8.27914377976993 18.9821295691078 + 19.0306942284839 21.9678332832613 0.391567873401195 + 1.20943680275444 2.57333434216361 2.59832664733011 + 3.15497653654835 6.97721361059006 7.02923084814670 + 8.21605376900688 18.9395122379832 19.0124988929591 + 21.9093192305561 0.967381962705970 2.84472890094418 + 6.13741042241167 6.16376499816874 7.32993946385601 + 16.1382980366122 16.1816806246005 19.0856152578394 + -1.08551938493218 -0.526946883032756 0.129951860342372 + 0.403262849964123 0.407568710326658 0.762026150579161 + 1.28109627021379 1.29013951795257 2.58879093261301 + 2.60767262169176 2.61409674149600 2.90430921452279 + 3.28677948780496 3.30229440666037 7.02592872676431 + 7.05906809444882 7.07037063036249 8.35606307135403 + 8.36272493435919 10.1524655607270 19.0120395952274 + 19.0574060640726 19.0727944828694 22.0018437812998 + 22.0299620051146 59.7392274366380 0.111226292756438 + 0.504049155792261 0.973387324901271 0.979019736015750 + 1.67456478567233 2.87864437397082 2.88845947392238 + 4.89674839561861 6.15632953770224 6.17710520373909 + 6.18410433170651 7.39525058867206 7.41020615899509 + 15.6749500190793 16.1772339879326 16.2092605954054 + 16.2200411262077 19.1515555755648 19.1717578842919 + 5.672509914533720E-002 0.156546303480333 0.563212278198396 + 0.966590846351000 0.977610201781218 1.72718338831416 + 2.86709701772591 2.88600560199584 4.91698478487305 + 6.14097246013265 6.16840783604027 6.18235114814580 + 7.37752838231354 7.40644464895750 15.6686865107693 + 16.1535330662505 16.1958581691523 16.2173411572547 + 19.1269558652328 19.1666718488741 0.406277297697480 + 1.28242660636771 2.59973293587120 2.61248479678454 + 3.28929438604922 7.04511677345254 7.06753340600373 + 8.36048515039913 19.0383553657641 19.0689352253465 + 22.0226896558777 5.672509914533301E-002 0.156546303480358 + 0.563212278198329 0.966590846350994 0.977610201781225 + 1.72718338831430 2.86709701772594 2.88600560199585 + 4.91698478487312 6.14097246013266 6.16840783604027 + 6.18235114814579 7.37752838231354 7.40644464895753 + 15.6686865107711 16.1535330662504 16.1958581691523 + 16.2173411572546 19.1269558652327 19.1666718488741 + 0.406277297697480 1.28242660636773 2.59973293587119 + 2.61248479678454 3.28929438604918 7.04511677345258 + 7.06753340600378 8.36048515039906 19.0383553657643 + 19.0689352253466 22.0226896558776 0.403262849964127 + 1.29013951795259 2.58879093261301 2.60767262169178 + 3.30229440666044 7.02592872676434 7.05906809444880 + 8.35606307135390 19.0120395952272 19.0574060640725 + 22.0018437812996 0.973387324901292 2.87864437397085 + 6.15632953770225 6.17710520373907 7.39525058867206 + 16.1772339879325 16.2092605954055 19.1515555755647 + @CHECKOUT-I, Total execution time (CPU/WALL): 3.01/ 515.85 seconds. +--executable xvtran finished with status 0 in 515.92 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3546312 + PPPH 464151 + PPHH 15576 + PHPH 9996 + PHHH 690 + HHHH 16 + + TOTAL 4036741 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3784629 + PPPH 244450 + PPHH 4256 + PHPH 3272 + PHHH 129 + HHHH 4 + + TOTAL 4036740 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 7319317 + PPPH1H 479574 + PPPH2H 236781 + PPHH 15704 + PHPH1P 3170 + PHPH2P 10341 + PHHH1P 227 + PHHH2P 358 + HHHH 9 + + TOTAL 8065481 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812257557785 a.u. + E2(AA) = -0.034135963950 a.u. + E2(BB) = -0.004818488878 a.u. + E2(AB) = -0.128013109609 a.u. + E2(SINGLE) = -0.004420952766 a.u. + E2(TOT) = -0.166967562436 a.u. + Total MP2 energy = -74.983646072988 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 49 30]-0.01431 [ 4 2 79 30]-0.01431 [ 4 2 82 33]-0.01312 +[ 3 2 52 33]-0.01312 [ 4 3 82 52]-0.01299 [ 4 3 79 49]-0.01280 +[ 4 2 82 30]-0.01266 [ 3 2 52 30]-0.01266 [ 4 3 109 9] 0.01248 +[ 3 2 49 33]-0.01163 [ 4 2 79 33]-0.01163 [ 4 3 82 49]-0.01153 +[ 4 3 79 52]-0.01153 [ 3 2 68 10]-0.01082 [ 4 2 98 10]-0.01082 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 5580 symmetry allowed elements): 0.0798860243. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 28 6]-0.00964 [ 2 1 31 6]-0.00832 [ 2 1 67 47] 0.00769 +[ 2 1 98 78] 0.00769 [ 2 1 98 77] 0.00749 [ 2 1 67 46] 0.00749 +[ 2 1 31 12] 0.00727 [ 2 1 28 12] 0.00622 [ 2 1 70 47]-0.00576 +[ 2 1 101 78]-0.00576 [ 2 1 28 3] 0.00566 [ 2 1 101 77]-0.00537 +[ 2 1 70 46]-0.00537 [ 2 1 98 79] 0.00491 [ 2 1 67 48] 0.00491 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 984 symmetry allowed elements): 0.0319667675. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 30 28]-0.02359 [ 2 2 33 31]-0.02171 [ 2 2 30 31]-0.01885 +[ 2 2 33 28]-0.01852 [ 3 2 49 28]-0.01675 [ 4 2 79 28]-0.01675 +[ 4 2 82 31]-0.01603 [ 3 2 52 31]-0.01603 [ 4 2 82 28]-0.01454 +[ 3 2 52 28]-0.01454 [ 2 2 10 7]-0.01435 [ 2 1 30 6]-0.01432 +[ 3 2 49 31]-0.01376 [ 4 2 79 31]-0.01376 [ 2 1 33 6]-0.01372 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 15704 symmetry allowed elements): 0.1530978432. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 4.66/ 83.42 seconds. +--executable xintprc finished with status 0 in 83.52 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.171451416962 a.u. + The total correlation energy is -0.180880594939 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.75581966E-02. + Largest element of DIIS residual : -0.75581966E-02. + The total correlation energy is -0.183260667812 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.29866366E-02. + Largest element of DIIS residual : -0.14365236E-02. + The total correlation energy is -0.184038456492 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.13852713E-02. + Largest element of DIIS residual : -0.10222685E-02. + The total correlation energy is -0.184213776063 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.41249709E-03. + Largest element of DIIS residual : -0.27010267E-03. + The total correlation energy is -0.184235306092 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.18113468E-03. + Largest element of DIIS residual : -0.13133520E-03. + The total correlation energy is -0.184242163728 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.82495192E-04. + Largest element of DIIS residual : 0.63912300E-04. + The total correlation energy is -0.184245464599 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.27075591E-04. + Largest element of DIIS residual : -0.14669424E-04. + The total correlation energy is -0.184246203730 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.10065276E-04. + Largest element of DIIS residual : -0.84743100E-05. + The total correlation energy is -0.184246641727 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.27993981E-05. + Largest element of DIIS residual : 0.22679029E-05. + The total correlation energy is -0.184246792531 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.17244655E-05. + Largest element of DIIS residual : -0.18441950E-05. + The total correlation energy is -0.184246826116 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.54487660E-06. + Largest element of DIIS residual : -0.45007849E-06. + The total correlation energy is -0.184246832615 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.37320587E-06. + Largest element of DIIS residual : 0.20442167E-06. + The total correlation energy is -0.184246835297 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.11263097E-06. + Largest element of DIIS residual : -0.99500886E-07. + The total correlation energy is -0.184246839084 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.48338808E-07. + Largest element of DIIS residual : 0.48626700E-07. + The total correlation energy is -0.184246842499 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.27268843E-07. + Largest element of DIIS residual : -0.27576805E-07. + The total correlation energy is -0.184246844268 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.13946153E-07. + Largest element of DIIS residual : 0.61050063E-08. + The total correlation energy is -0.184246844844 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.26093361E-08. + Largest element of DIIS residual : 0.21055204E-08. + The total correlation energy is -0.184246844885 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.11481038E-08. + Largest element of DIIS residual : -0.10795165E-08. + The total correlation energy is -0.184246844874 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.72057592E-09. + Largest element of DIIS residual : 0.33797264E-09. + The total correlation energy is -0.184246844858 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.18067893E-09. + Largest element of DIIS residual : -0.95718878E-10. + The total correlation energy is -0.184246844857 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.68275984E-10. + Largest element of DIIS residual : -0.58041187E-10. + Amplitude equations converged in 21iterations. + The total correlation energy is -0.184246844857 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01567 [ 1 8 ] 0.01348 [ 1 16 ]-0.01261 +[ 2 30 ] 0.01110 [ 2 33 ] 0.00961 [ 1 5 ]-0.00836 +[ 1 14 ]-0.00756 [ 1 7 ]-0.00703 [ 2 29 ] 0.00514 +[ 2 35 ] 0.00512 [ 3 48 ]-0.00479 [ 4 78 ]-0.00479 +[ 4 79 ]-0.00420 [ 3 49 ]-0.00420 [ 1 21 ] 0.00393 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 81 symmetry allowed elements): 0.0343992592. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 49 30]-0.01399 [ 4 2 79 30]-0.01399 [ 4 3 82 52]-0.01351 +[ 4 2 82 33]-0.01327 [ 3 2 52 33]-0.01327 [ 4 3 79 49]-0.01322 +[ 4 2 82 30]-0.01254 [ 3 2 52 30]-0.01254 [ 4 3 82 49]-0.01213 +[ 4 3 79 52]-0.01213 [ 4 3 109 9] 0.01207 [ 3 2 49 33]-0.01197 +[ 4 2 79 33]-0.01197 [ 3 2 68 10]-0.01128 [ 4 2 98 10]-0.01128 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 5580 symmetry allowed elements): 0.0806756133. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 28 ]-0.02299 [ 2 27 ]-0.01940 [ 1 6 ]-0.01680 +[ 1 3 ] 0.01573 [ 1 7 ]-0.01407 [ 1 13 ] 0.01049 +[ 1 5 ] 0.00746 [ 2 31 ]-0.00503 [ 2 33 ]-0.00428 +[ 2 30 ] 0.00338 [ 1 19 ]-0.00332 [ 2 34 ] 0.00296 +[ 1 12 ] 0.00291 [ 2 39 ] 0.00255 [ 1 20 ] 0.00104 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 43 symmetry allowed elements): 0.0434748580. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 67 47] 0.00889 [ 2 1 98 78] 0.00889 [ 2 1 98 77] 0.00866 +[ 2 1 67 46] 0.00866 [ 2 1 28 6]-0.00833 [ 2 1 31 6]-0.00696 +[ 2 1 31 12] 0.00585 [ 2 1 70 47]-0.00585 [ 2 1 101 78]-0.00585 +[ 2 1 98 79] 0.00573 [ 2 1 67 48] 0.00573 [ 2 1 101 77]-0.00549 +[ 2 1 70 46]-0.00549 [ 2 1 97 77]-0.00528 [ 2 1 66 46]-0.00528 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 984 symmetry allowed elements): 0.0326025858. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 30 28]-0.02622 [ 2 2 33 31]-0.02397 [ 2 2 33 28]-0.02220 +[ 2 2 30 31]-0.02126 [ 3 2 49 28]-0.01830 [ 4 2 79 28]-0.01830 +[ 4 2 82 31]-0.01689 [ 3 2 52 31]-0.01689 [ 4 1 109 47] 0.01669 +[ 4 1 9 78] 0.01669 [ 3 1 109 78] 0.01669 [ 3 1 9 47]-0.01669 +[ 4 1 9 77] 0.01638 [ 3 1 109 77] 0.01638 [ 4 1 109 46] 0.01638 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 15704 symmetry allowed elements): 0.1776209547. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.171451416962 -74.983708974748 DIIS + 1 -0.180880594939 -74.993138152725 DIIS + 2 -0.183260667812 -74.995518225597 DIIS + 3 -0.184038456492 -74.996296014277 DIIS + 4 -0.184213776063 -74.996471333849 DIIS + 5 -0.184235306092 -74.996492863878 DIIS + 6 -0.184242163728 -74.996499721514 DIIS + 7 -0.184245464599 -74.996503022384 DIIS + 8 -0.184246203730 -74.996503761515 DIIS + 9 -0.184246641727 -74.996504199513 DIIS + 10 -0.184246792531 -74.996504350316 DIIS + 11 -0.184246826116 -74.996504383901 DIIS + 12 -0.184246832615 -74.996504390400 DIIS + 13 -0.184246835297 -74.996504393083 DIIS + 14 -0.184246839084 -74.996504396869 DIIS + 15 -0.184246842499 -74.996504400284 DIIS + 16 -0.184246844268 -74.996504402054 DIIS + 17 -0.184246844844 -74.996504402629 DIIS + 18 -0.184246844885 -74.996504402670 DIIS + 19 -0.184246844874 -74.996504402660 DIIS + 20 -0.184246844858 -74.996504402644 DIIS + 21 -0.184246844857 -74.996504402642 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000030456854493 + @TRPS2-I, E4ST B 0.000009069846560 + E(CCSD) = -74.996504402642 + E(CCSD(T)) = -75.000647510915 + @CHECKOUT-I, Total execution time (CPU/WALL): 4.30/ 4.31 seconds. +--executable xvcc finished with status 0 in 4.41 seconds (walltime). + The final electronic energy is -75.000647510915144 a.u. + This computation required 616.39 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 18 10:59:59 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aV6Z-EMSL_CCSDT.txt b/O/NR/CFOUR-CFOUR/FC/aV6Z-EMSL_CCSDT.txt new file mode 100644 index 0000000..bf154b0 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aV6Z-EMSL_CCSDT.txt @@ -0,0 +1,1739 @@ +Starting run at: Sat Mar 16 07:32:06 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1048 + Sat Mar 16 07:32:08 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +#OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 2.53 seconds. +--executable xjoda finished with status 0 in 2.72 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.310000000000000E-005 -9.700000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266000000000000E-004 -5.140000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563000000000000E-004 -2.169000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916000000000001E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119770000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238760000000000E-002 -7.533100000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285969999999999E-002 -1.978890000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583800000000 -4.606280000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893400000000 -0.137542100000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426100000000 -0.105119400000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049100000000000E-002 0.144771400000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680000000000000E-004 0.441463300000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 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0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260900000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 482321 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119775 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366897 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122549 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091542. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 60.64/ 61.05 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 60.81/ 61.74 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 61.87 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.06 seconds. +--executable xvmol2ja finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: CORE + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.713221899200875 0.9132525258D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.400248510953574 0.9131560440D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.485478239012636 0.2343430399D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.629450984794715 0.2335385928D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.390923186338696 0.1618905958D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.795286136217797 0.5730561158D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.812048472638793 0.8736479636D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.812324811173738 0.1301363731D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.812359644186444 0.1021678390D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.812377568184942 0.3556403916D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.812378268510926 0.1167380125D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.812378273629307 0.6469292937D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.812378273799638 0.2227302378D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.812378273807866 0.4593694872D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.812378273807468 0.4083087878D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.812378273807070 0.1273973974D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.812378273806829 0.4064005427D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.812378273806829 0.7713475681D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.99999999999999 + total beta spin electron number: 2.99999999999999 + E(ROHF)= -74.812378273806701 0.6684377510D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7059352085 -563.4371416141 Ag Ag (1) + 2 2 -1.4043529394 -38.2143862625 Ag Ag (1) + 3 67 -0.7027008870 -19.1214632529 u B3u (3) + 4 113 -0.7027008870 -19.1214632529 u B1u (5) + 5 41 -0.6065334763 -16.5046149678 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 114 0.0777291160 2.1151167775 u B1u (5) + 7 68 0.0777291160 2.1151167775 u B3u (3) + 8 42 0.0813668542 2.2141046656 Au B2u (2) + 9 3 0.1029478124 2.8013523932 Ag Ag (1) + 10 4 0.3417016829 9.2981755017 g Ag (1) + 11 159 0.3417016829 9.2981755017 g B2g (7) + 12 69 0.3437242801 9.3532131684 u B3u (3) + 13 115 0.3437242801 9.3532131684 u B1u (5) + 14 93 0.3484108779 9.4807419788 g B1g (4) + 15 139 0.3484108779 9.4807419788 g B3g (6) + 16 5 0.3505271904 9.5383297701 Ag Ag (1) + 17 43 0.3596517403 9.7866213967 Au B2u (2) + 18 6 0.5755716564 15.6621010152 Ag Ag (1) + 19 116 0.7814474269 21.2642655393 u B1u (5) + 20 70 0.7814474269 21.2642655393 u B3u (3) + 21 179 0.7886468368 21.4601714431 u Au (8) + 22 44 0.7886468368 21.4601714431 u B2u (2) + 23 71 0.7929488820 21.5772360443 u B3u (3) + 24 117 0.7929488820 21.5772360443 u B1u (5) + 25 45 0.7943800743 21.6161807671 Au B2u (2) + 26 160 1.0313648595 28.0648646164 g B2g (7) + 27 7 1.0313648595 28.0648646164 g Ag (1) + 28 94 1.0539640237 28.6798191395 g B1g (4) + 29 140 1.0539640237 28.6798191395 g B3g (6) + 30 8 1.0605357934 28.8586460829 Ag Ag (1) + 31 72 1.0909492476 29.6862382458 u B3u (3) + 32 118 1.0909492476 29.6862382458 u B1u (5) + 33 46 1.1284296581 30.7061320668 Au B2u (2) + 34 9 2.0143832656 54.8141553540 g Ag (1) + 35 161 2.0143832656 54.8141553540 g B2g (7) + 36 141 2.0254461888 55.1151927986 g B3g (6) + 37 95 2.0254461888 55.1151927986 g B1g (4) + 38 10 2.0333860835 55.3312483181 g Ag (1) + 39 162 2.0333860835 55.3312483181 g B2g (7) + 40 96 2.0381672867 55.4613514715 g B1g (4) + 41 142 2.0381672867 55.4613514715 g B3g (6) + 42 11 2.0397635189 55.5047871581 Ag Ag (1) + 43 12 2.0514119212 55.8217562985 Ag Ag (1) + 44 73 2.2382029800 60.9045994164 u B3u (3) + 45 119 2.2382029800 60.9045994164 u B1u (5) + 46 47 2.2585509249 61.4582951464 u B2u (2) + 47 180 2.2585509249 61.4582951464 u Au (8) + 48 74 2.2705171345 61.7839122633 u B3u (3) + 49 120 2.2705171345 61.7839122633 u B1u (5) + 50 48 2.2744440834 61.8907699759 Au B2u (2) + 51 163 2.5265087319 68.7497977679 g B2g (7) + 52 13 2.5265087319 68.7497977679 g Ag (1) + 53 97 2.5697757294 69.9271526247 g B1g (4) + 54 143 2.5697757294 69.9271526247 g B3g (6) + 55 14 2.5829134420 70.2846479593 Ag Ag (1) + 56 75 2.9729826080 80.8989695868 u B3u (3) + 57 121 2.9729826080 80.8989695868 u B1u (5) + 58 49 3.0329476883 82.5307023782 Au B2u (2) + 59 122 4.3798291244 119.1812095304 u B1u (5) + 60 76 4.3798291244 119.1812095304 u B3u (3) + 61 181 4.3943565264 119.5765202355 Au (8) + 62 50 4.3943565264 119.5765202355 B2u (2) + 63 77 4.4056601557 119.8841076278 u B3u (3) + 64 123 4.4056601557 119.8841076278 u B1u (5) + 65 182 4.4137378702 120.1039134123 u Au (8) + 66 51 4.4137378702 120.1039134123 u B2u (2) + 67 78 4.4185863193 120.2358464200 u B3u (3) + 68 124 4.4185863193 120.2358464200 u B1u (5) + 69 52 4.4202028030 120.2798331792 Au B2u (2) + 70 79 5.3148706275 144.6249823664 u B3u (3) + 71 125 5.3148706275 144.6249823664 u B1u (5) + 72 53 5.3519539289 145.6340702993 u B2u (2) + 73 183 5.3519539289 145.6340702993 u Au (8) + 74 15 5.3588293944 145.8211612274 g Ag (1) + 75 164 5.3588293944 145.8211612274 g B2g (7) + 76 126 5.3738643725 146.2302837810 u B1u (5) + 77 80 5.3738643725 146.2302837810 u B3u (3) + 78 54 5.3810636802 146.4261869013 Au B2u (2) + 79 98 5.3836610268 146.4968642948 g B1g (4) + 80 144 5.3836610268 146.4968642948 g B3g (6) + 81 165 5.4013390938 146.9779089556 g B2g (7) + 82 16 5.4013390938 146.9779089556 g Ag (1) + 83 99 5.4119306976 147.2661211464 g B1g (4) + 84 145 5.4119306976 147.2661211464 g B3g (6) + 85 17 5.4154592547 147.3621380664 Ag Ag (1) + 86 166 5.9454636157 161.7842899387 g B2g (7) + 87 18 5.9454636157 161.7842899387 g Ag (1) + 88 146 6.0028892401 163.3469206201 g B3g (6) + 89 100 6.0028892401 163.3469206201 g B1g (4) + 90 19 6.0215115680 163.8536599248 Ag Ag (1) + 91 20 6.2779067583 170.8305277499 Ag Ag (1) + 92 81 7.6147494162 207.2078658600 u B3u (3) + 93 127 7.6147494162 207.2078658600 u B1u (5) + 94 55 7.6899846571 209.2551208453 Au B2u (2) + 95 167 9.2966275160 252.9740956662 XXXX XXXX (7) + 96 21 9.2966275160 252.9740956662 XXXX XXXX (1) + 97 101 9.3152621025 253.4811685422 XXXX XXXX (4) + 98 147 9.3152621025 253.4811685422 XXXX XXXX (6) + 99 22 9.3305133774 253.8961768313 g Ag (1) + 100 168 9.3305133774 253.8961768313 g B2g (7) + 101 148 9.3423791568 254.2190611029 g B3g (6) + 102 102 9.3423791568 254.2190611029 g B1g (4) + 103 23 9.3508569612 254.4497538887 g Ag (1) + 104 169 9.3508569612 254.4497538887 g B2g (7) + 105 149 9.3559446199 254.5881961212 g B3g (6) + 106 103 9.3559446199 254.5881961212 g B1g (4) + 107 24 9.3576406764 254.6343481641 Ag Ag (1) + 108 128 10.7079549932 291.3782687487 u B1u (5) + 109 82 10.7079549932 291.3782687487 u B3u (3) + 110 56 10.7345140753 292.1009781160 B2u (2) + 111 184 10.7345140753 292.1009781160 Au (8) + 112 83 10.7551586247 292.6627448632 u B3u (3) + 113 129 10.7551586247 292.6627448632 u B1u (5) + 114 57 10.7698998060 293.0638728018 u B2u (2) + 115 185 10.7698998060 293.0638728018 u Au (8) + 116 130 10.7787430417 293.3045094769 u B1u (5) + 117 84 10.7787430417 293.3045094769 u B3u (3) + 118 58 10.7816905870 293.3847162642 Au B2u (2) + 119 85 12.1329682013 330.1548495059 u B3u (3) + 120 131 12.1329682013 330.1548495059 u B1u (5) + 121 59 12.1819668505 331.4881705344 u B2u (2) + 122 186 12.1819668505 331.4881705344 u Au (8) + 123 132 12.2111663686 332.2827298177 u B1u (5) + 124 86 12.2111663686 332.2827298177 u B3u (3) + 125 60 12.2208467145 332.5461454199 Au B2u (2) + 126 25 12.8655490795 350.0893886525 g Ag (1) + 127 170 12.8655490795 350.0893886525 g B2g (7) + 128 150 12.9039267092 351.1336970486 g B3g (6) + 129 104 12.9039267092 351.1336970486 g B1g (4) + 130 171 12.9312041976 351.8759552450 g B2g (7) + 131 26 12.9312041976 351.8759552450 g Ag (1) + 132 151 12.9475245014 352.3200532892 g B3g (6) + 133 105 12.9475245014 352.3200532892 g B1g (4) + 134 27 12.9529576009 352.4678954421 Ag Ag (1) + 135 172 14.1301214906 384.5001533700 g B2g (7) + 136 28 14.1301214906 384.5001533700 g Ag (1) + 137 152 14.1925659802 386.1993543169 g B3g (6) + 138 106 14.1925659802 386.1993543169 g B1g (4) + 139 29 14.2133585474 386.7651488351 Ag Ag (1) + 140 30 19.6709041715 535.2725152340 Ag Ag (1) + 141 87 22.3344289948 607.7507103982 u B3u (3) + 142 133 22.3344289948 607.7507103986 u B1u (5) + 143 61 22.3977966518 609.4750320067 Au B2u (2) + 144 173 22.6102670879 615.2566465043 XXXX XXXX (7) + 145 31 22.6102670879 615.2566465043 XXXX XXXX (1) + 146 153 22.6388102250 616.0333447527 XXXX XXXX (6) + 147 107 22.6388102250 616.0333447527 XXXX XXXX (4) + 148 174 22.6621676067 616.6689314202 g B2g (7) + 149 32 22.6621676067 616.6689314202 g Ag (1) + 150 154 22.6803373502 617.1633552777 g B3g (6) + 151 108 22.6803373502 617.1633552777 g B1g (4) + 152 175 22.6933174706 617.5165623096 g B2g (7) + 153 33 22.6933174706 617.5165623096 g Ag (1) + 154 155 22.7011062861 617.7285067548 g B3g (6) + 155 109 22.7011062861 617.7285067548 g B1g (4) + 156 34 22.7037026867 617.7991584079 Ag Ag (1) + 157 88 26.6712600681 725.7618834743 u B3u (3) + 158 134 26.6712600681 725.7618834743 u B1u (5) + 159 62 26.7072797463 726.7420287472 B2u (2) + 160 187 26.7072797463 726.7420287472 Au (8) + 161 135 26.7352625947 727.5034807653 u B1u (5) + 162 89 26.7352625947 727.5034807653 u B3u (3) + 163 188 26.7552344824 728.0469434564 u Au (8) + 164 63 26.7552344824 728.0469434564 u B2u (2) + 165 136 26.7672116798 728.3728595687 u B1u (5) + 166 90 26.7672116798 728.3728595687 u B3u (3) + 167 64 26.7712031276 728.4814723832 Au B2u (2) + 168 137 28.3189366437 770.5974424911 u B1u (5) + 169 91 28.3189366437 770.5974424911 u B3u (3) + 170 65 28.3678306942 771.9279172451 u B2u (2) + 171 189 28.3678306942 771.9279172451 u Au (8) + 172 92 28.3971158501 772.7248068506 u B3u (3) + 173 138 28.3971158501 772.7248068506 u B1u (5) + 174 66 28.4068675844 772.9901650318 Au B2u (2) + 175 176 31.3343370339 852.6506586149 g B2g (7) + 176 35 31.3343370339 852.6506586149 g Ag (1) + 177 156 31.3766342545 853.8016245020 g B3g (6) + 178 110 31.3766342545 853.8016245020 g B1g (4) + 179 177 31.4067944003 854.6223237904 g B2g (7) + 180 36 31.4067944003 854.6223237904 g Ag (1) + 181 157 31.4248711482 855.1142171086 g B3g (6) + 182 111 31.4248711482 855.1142171086 g B1g (4) + 183 37 31.4308936510 855.2780977406 Ag Ag (1) + 184 178 34.3778961768 935.4701133529 g B2g (7) + 185 38 34.3778961768 935.4701133529 g Ag (1) + 186 158 34.4310698262 936.9170419136 g B3g (6) + 187 112 34.4310698262 936.9170419136 g B1g (4) + 188 39 34.4488375470 937.4005261768 Ag Ag (1) + 189 40 99.3780526976 2704.2142934997 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6329390234 -561.4508144340 Ag Ag (1) + 2 2 -1.0854923341 -29.5377480797 Ag Ag (1) + 3 41 -0.5269453911 -14.3389130676 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 113 0.0500439235 1.3617643897 u B1u (5) + 5 67 0.0500439235 1.3617643897 u B3u (3) + 6 42 0.0821638734 2.2357926599 Au B2u (2) + 7 3 0.1099767789 2.9926202952 Ag Ag (1) + 8 68 0.1239474220 3.3727808218 u B3u (3) + 9 114 0.1239474220 3.3727808218 u B1u (5) + 10 4 0.3497558069 9.5173393584 g Ag (1) + 11 159 0.3497558069 9.5173393584 g B2g (7) + 12 93 0.3528610004 9.6018359702 g B1g (4) + 13 139 0.3528610004 9.6018359702 g B3g (6) + 14 5 0.3541074792 9.6357543819 Ag Ag (1) + 15 43 0.3661957627 9.9646932995 Au B2u (2) + 16 69 0.4176523286 11.3648976420 u B3u (3) + 17 115 0.4176523286 11.3648976420 u B1u (5) + 18 6 0.6056517788 16.4806227595 Ag Ag (1) + 19 70 0.7865463385 21.4030139797 u B3u (3) + 20 116 0.7865463385 21.4030139797 u B1u (5) + 21 44 0.7921750550 21.5561791427 u B2u (2) + 22 179 0.7921750550 21.5561791427 u Au (8) + 23 71 0.7956285848 21.6501544654 u B3u (3) + 24 117 0.7956285848 21.6501544654 u B1u (5) + 25 45 0.7967843681 21.6816049279 Au B2u (2) + 26 7 1.0879659242 29.6050578907 Ag Ag (1) + 27 94 1.0885102526 29.6198698178 g B1g (4) + 28 140 1.0885102526 29.6198698178 g B3g (6) + 29 160 1.0931031798 29.7448497202 g B2g (7) + 30 8 1.0931031798 29.7448497202 g Ag (1) + 31 46 1.1461706026 31.1888877096 Au B2u (2) + 32 72 1.1979877273 32.5989033547 u B3u (3) + 33 118 1.1979877273 32.5989033547 u B1u (5) + 34 9 2.0237527125 55.0691109655 g Ag (1) + 35 161 2.0237527125 55.0691109655 g B2g (7) + 36 95 2.0326170951 55.3103230810 g B1g (4) + 37 141 2.0326170951 55.3103230810 g B3g (6) + 38 10 2.0390384024 55.4850557339 g Ag (1) + 39 162 2.0390384024 55.4850557339 g B2g (7) + 40 142 2.0429261677 55.5908472075 g B3g (6) + 41 96 2.0429261677 55.5908472075 g B1g (4) + 42 11 2.0442273815 55.6262550351 Ag Ag (1) + 43 12 2.1097966280 57.4104849417 Ag Ag (1) + 44 73 2.2716271774 61.8141180664 u B3u (3) + 45 119 2.2716271774 61.8141180664 u B1u (5) + 46 47 2.2818871176 62.0933052332 u B2u (2) + 47 180 2.2818871176 62.0933052333 u Au (8) + 48 74 2.2883267955 62.2685377781 u B3u (3) + 49 120 2.2883267955 62.2685377781 u B1u (5) + 50 48 2.2904705046 62.3268710681 Au B2u (2) + 51 13 2.6387544095 71.8041579341 Ag Ag (1) + 52 97 2.6410934701 71.8678070094 g B1g (4) + 53 143 2.6410934701 71.8678070094 g B3g (6) + 54 163 2.6527326149 72.1845242418 g B2g (7) + 55 14 2.6527326149 72.1845242418 g Ag (1) + 56 49 3.0601808112 83.2717533258 Au B2u (2) + 57 75 3.0891862039 84.0610301893 u B3u (3) + 58 121 3.0891862039 84.0610301893 u B1u (5) + 59 122 4.3934401445 119.5515842172 u B1u (5) + 60 76 4.3934401445 119.5515842172 u B3u (3) + 61 181 4.4053682681 119.8761649611 Au (8) + 62 50 4.4053682681 119.8761649611 B2u (2) + 63 77 4.4147391373 120.1311592758 u B3u (3) + 64 123 4.4147391373 120.1311592758 u B1u (5) + 65 51 4.4214818128 120.3146368049 u B2u (2) + 66 182 4.4214818128 120.3146368049 u Au (8) + 67 78 4.4255468571 120.4252522829 u B3u (3) + 68 124 4.4255468571 120.4252522829 u B1u (5) + 69 52 4.4269050866 120.4622115864 Au B2u (2) + 70 79 5.3878621732 146.6111833018 u B3u (3) + 71 125 5.3878621732 146.6111833018 u B1u (5) + 72 15 5.3950038748 146.8055188829 g Ag (1) + 73 164 5.3950038748 146.8055188829 g B2g (7) + 74 53 5.4033474459 147.0325589938 u B2u (2) + 75 183 5.4033474459 147.0325589938 u Au (8) + 76 98 5.4115086233 147.2546359215 g B1g (4) + 77 144 5.4115086233 147.2546359216 g B3g (6) + 78 80 5.4131080558 147.2981586911 u B3u (3) + 79 126 5.4131080558 147.2981586911 u B1u (5) + 80 54 5.4163697630 147.3869142569 Au B2u (2) + 81 165 5.4234673879 147.5800504483 g B2g (7) + 82 16 5.4234673879 147.5800504483 g Ag (1) + 83 99 5.4307061504 147.7770271901 g B1g (4) + 84 145 5.4307061504 147.7770271901 g B3g (6) + 85 17 5.4331293370 147.8429654500 Ag Ag (1) + 86 18 6.0808454137 165.4682159472 g Ag (1) + 87 166 6.0808454137 165.4682159472 g B2g (7) + 88 100 6.0809515195 165.4711032328 g B1g (4) + 89 146 6.0809515195 165.4711032328 g B3g (6) + 90 19 6.0813947314 165.4831636435 Ag Ag (1) + 91 20 6.3481992726 172.7432843074 Ag Ag (1) + 92 127 7.7183489960 210.0269537454 u B1u (5) + 93 81 7.7183489960 210.0269537454 u B3u (3) + 94 55 7.7203468746 210.0813187855 Au B2u (2) + 95 167 9.3160070468 253.5014395075 XXXX XXXX (7) + 96 21 9.3160070468 253.5014395075 XXXX XXXX (1) + 97 101 9.3315230785 253.9236521953 XXXX XXXX (4) + 98 147 9.3315230785 253.9236521953 XXXX XXXX (6) + 99 22 9.3443151895 254.2717432319 g Ag (1) + 100 168 9.3443151895 254.2717432319 g B2g (7) + 101 102 9.3543236706 254.5440878496 g B1g (4) + 102 148 9.3543236706 254.5440878496 g B3g (6) + 103 23 9.3615036467 254.7394649306 g Ag (1) + 104 169 9.3615036467 254.7394649306 g B2g (7) + 105 149 9.3658238922 254.8570247886 g B3g (6) + 106 103 9.3658238922 254.8570247886 g B1g (4) + 107 24 9.3672660010 254.8962665636 Ag Ag (1) + 108 128 10.7428289845 292.3272382986 u B1u (5) + 109 82 10.7428289845 292.3272382986 u B3u (3) + 110 56 10.7628474695 292.8719689687 B2u (2) + 111 184 10.7628474695 292.8719689687 Au (8) + 112 83 10.7785899398 293.3003433638 u B3u (3) + 113 129 10.7785899398 293.3003433638 u B1u (5) + 114 57 10.7899249405 293.6087844130 u B2u (2) + 115 185 10.7899249405 293.6087844130 u Au (8) + 116 130 10.7967615202 293.7948172054 u B1u (5) + 117 84 10.7967615202 293.7948172054 u B3u (3) + 118 58 10.7990462508 293.8569878845 Au B2u (2) + 119 85 12.2214395813 332.5622781454 u B3u (3) + 120 131 12.2214395813 332.5622781454 u B1u (5) + 121 59 12.2448066970 333.1981296898 u B2u (2) + 122 186 12.2448066970 333.1981296898 u Au (8) + 123 132 12.2592459015 333.5910404215 u B1u (5) + 124 86 12.2592459015 333.5910404215 u B3u (3) + 125 60 12.2640998113 333.7231220205 Au B2u (2) + 126 25 12.9276214935 351.7784649101 g Ag (1) + 127 170 12.9276214935 351.7784649101 g B2g (7) + 128 150 12.9519934684 352.4416600627 g B3g (6) + 129 104 12.9519934684 352.4416600627 g B1g (4) + 130 171 12.9696153408 352.9211755892 g B2g (7) + 131 26 12.9696153408 352.9211755892 g Ag (1) + 132 151 12.9802699299 353.2111016969 g B3g (6) + 133 105 12.9802699299 353.2111016969 g B1g (4) + 134 27 12.9838347457 353.3081052669 Ag Ag (1) + 135 28 14.2361725715 387.3859499921 g Ag (1) + 136 172 14.2361725715 387.3859499921 g B2g (7) + 137 152 14.2552219764 387.9043106529 g B3g (6) + 138 106 14.2552219764 387.9043106529 g B1g (4) + 139 29 14.2620818467 388.0909772114 Ag Ag (1) + 140 30 19.7233162153 536.6987194538 Ag Ag (1) + 141 87 22.4022521192 609.5962714383 u B3u (3) + 142 133 22.4022521192 609.5962714385 u B1u (5) + 143 61 22.4192081400 610.0576682226 Au B2u (2) + 144 173 22.6460205518 616.2295477199 XXXX XXXX (7) + 145 31 22.6460205518 616.2295477199 XXXX XXXX (1) + 146 153 22.6689373481 616.8531454502 XXXX XXXX (6) + 147 107 22.6689373481 616.8531454502 XXXX XXXX (4) + 148 174 22.6878158377 617.3668552695 g B2g (7) + 149 32 22.6878158377 617.3668552696 g Ag (1) + 150 154 22.7025772500 617.7685337172 g B3g (6) + 151 108 22.7025772500 617.7685337172 g B1g (4) + 152 175 22.7131622603 618.0565664912 g B2g (7) + 153 33 22.7131622603 618.0565664912 g Ag (1) + 154 155 22.7195295207 618.2298284559 g B3g (6) + 155 109 22.7195295207 618.2298284559 g B1g (4) + 156 34 22.7216546296 618.2876556095 Ag Ag (1) + 157 88 26.7225609852 727.1578523987 u B3u (3) + 158 134 26.7225609852 727.1578523987 u B1u (5) + 159 62 26.7491636476 727.8817476441 B2u (2) + 160 187 26.7491636476 727.8817476441 Au (8) + 161 89 26.7700179870 728.4492230682 u B3u (3) + 162 135 26.7700179870 728.4492230682 u B1u (5) + 163 63 26.7849994234 728.8568886801 u B2u (2) + 164 188 26.7849994234 728.8568886801 u Au (8) + 165 136 26.7940219023 729.1024028127 u B1u (5) + 166 90 26.7940219023 729.1024028127 u B3u (3) + 167 64 26.7970349398 729.1843917297 Au B2u (2) + 168 137 28.3925123615 772.5995395575 u B1u (5) + 169 91 28.3925123615 772.5995395575 u B3u (3) + 170 65 28.4203981052 773.3583492224 u B2u (2) + 171 189 28.4203981052 773.3583492224 u Au (8) + 172 92 28.4373671753 773.8201010935 u B3u (3) + 173 138 28.4373671753 773.8201010935 u B1u (5) + 174 66 28.4430587395 773.9749764293 Au B2u (2) + 175 176 31.3968117177 854.3506811874 g B2g (7) + 176 35 31.3968117177 854.3506811874 g Ag (1) + 177 156 31.4252399983 855.1242540306 g B3g (6) + 178 110 31.4252399983 855.1242540306 g B1g (4) + 179 177 31.4457172767 855.6814691040 g B2g (7) + 180 36 31.4457172767 855.6814691040 g Ag (1) + 181 157 31.4580700483 856.0176051074 g B3g (6) + 182 111 31.4580700483 856.0176051074 g B1g (4) + 183 37 31.4621985089 856.1299462314 Ag Ag (1) + 184 38 34.4430333418 937.2425857221 g Ag (1) + 185 178 34.4430333418 937.2425857221 g B2g (7) + 186 158 34.4701801701 937.9812884754 g B3g (6) + 187 112 34.4701801701 937.9812884754 g B1g (4) + 188 39 34.4794515755 938.2335762415 Ag Ag (1) + 189 40 99.3959335298 2704.7008556811 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 6.46/ 3.94 seconds. +--executable xvscf finished with status 0 in 4.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482321 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114658 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366897 AO integrals were read. + 2640590 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281181 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119775 AO integrals were read. + 4892090 MO integrals (Spin case AAAA) were written to HF2AA. + 4892090 MO integrals (Spin case BBBB) were written to HF2BB. + 9768931 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122549 AO integrals were read. + 11732422 MO integrals (Spin case AAAA) were written to HF2AA. + 11732424 MO integrals (Spin case BBBB) were written to HF2BB. + 23464835 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4043529 1 95 2.0254462 4 + 2 -0.6065335 2 96 2.0381673 4 + 3 -0.7027009 3 97 2.5697757 4 + 4 -0.7027009 5 98 5.3836610 4 + 5 0.1029478 1 99 5.4119307 4 + 6 0.3417017 1 100 6.0028892 4 + 7 0.3505272 1 101 9.3152621 4 + 8 0.5755717 1 102 9.3423792 4 + 9 1.0313649 1 103 9.3559446 4 + 10 1.0605358 1 104 12.9039267 4 + 11 2.0143833 1 105 12.9475245 4 + 12 2.0333861 1 106 14.1925660 4 + 13 2.0397635 1 107 22.6388102 4 + 14 2.0514119 1 108 22.6803374 4 + 15 2.5265087 1 109 22.7011063 4 + 16 2.5829134 1 110 31.3766343 4 + 17 5.3588294 1 111 31.4248711 4 + 18 5.4013391 1 112 34.4310698 4 + 19 5.4154593 1 113 0.0777291 5 + 20 5.9454636 1 114 0.3437243 5 + 21 6.0215116 1 115 0.7814474 5 + 22 6.2779068 1 116 0.7929489 5 + 23 9.2966275 1 117 1.0909492 5 + 24 9.3305134 1 118 2.2382030 5 + 25 9.3508570 1 119 2.2705171 5 + 26 9.3576407 1 120 2.9729826 5 + 27 12.8655491 1 121 4.3798291 5 + 28 12.9312042 1 122 4.4056602 5 + 29 12.9529576 1 123 4.4185863 5 + 30 14.1301215 1 124 5.3148706 5 + 31 14.2133585 1 125 5.3738644 5 + 32 19.6709042 1 126 7.6147494 5 + 33 22.6102671 1 127 10.7079550 5 + 34 22.6621676 1 128 10.7551586 5 + 35 22.6933175 1 129 10.7787430 5 + 36 22.7037027 1 130 12.1329682 5 + 37 31.3343370 1 131 12.2111664 5 + 38 31.4067944 1 132 22.3344290 5 + 39 31.4308937 1 133 26.6712601 5 + 40 34.3778962 1 134 26.7352626 5 + 41 34.4488375 1 135 26.7672117 5 + 42 99.3780527 1 136 28.3189366 5 + 43 0.0813669 2 137 28.3971159 5 + 44 0.3596517 2 138 0.3484109 6 + 45 0.7886468 2 139 1.0539640 6 + 46 0.7943801 2 140 2.0254462 6 + 47 1.1284297 2 141 2.0381673 6 + 48 2.2585509 2 142 2.5697757 6 + 49 2.2744441 2 143 5.3836610 6 + 50 3.0329477 2 144 5.4119307 6 + 51 4.3943565 2 145 6.0028892 6 + 52 4.4137379 2 146 9.3152621 6 + 53 4.4202028 2 147 9.3423792 6 + 54 5.3519539 2 148 9.3559446 6 + 55 5.3810637 2 149 12.9039267 6 + 56 7.6899847 2 150 12.9475245 6 + 57 10.7345141 2 151 14.1925660 6 + 58 10.7698998 2 152 22.6388102 6 + 59 10.7816906 2 153 22.6803374 6 + 60 12.1819669 2 154 22.7011063 6 + 61 12.2208467 2 155 31.3766343 6 + 62 22.3977967 2 156 31.4248711 6 + 63 26.7072797 2 157 34.4310698 6 + 64 26.7552345 2 158 0.3417017 7 + 65 26.7712031 2 159 1.0313649 7 + 66 28.3678307 2 160 2.0143833 7 + 67 28.4068676 2 161 2.0333861 7 + 68 0.0777291 3 162 2.5265087 7 + 69 0.3437243 3 163 5.3588294 7 + 70 0.7814474 3 164 5.4013391 7 + 71 0.7929489 3 165 5.9454636 7 + 72 1.0909492 3 166 9.2966275 7 + 73 2.2382030 3 167 9.3305134 7 + 74 2.2705171 3 168 9.3508570 7 + 75 2.9729826 3 169 12.8655491 7 + 76 4.3798291 3 170 12.9312042 7 + 77 4.4056602 3 171 14.1301215 7 + 78 4.4185863 3 172 22.6102671 7 + 79 5.3148706 3 173 22.6621676 7 + 80 5.3738644 3 174 22.6933175 7 + 81 7.6147494 3 175 31.3343370 7 + 82 10.7079550 3 176 31.4067944 7 + 83 10.7551586 3 177 34.3778962 7 + 84 10.7787430 3 178 0.7886468 8 + 85 12.1329682 3 179 2.2585509 8 + 86 12.2111664 3 180 4.3943565 8 + 87 22.3344290 3 181 4.4137379 8 + 88 26.6712601 3 182 5.3519539 8 + 89 26.7352626 3 183 10.7345141 8 + 90 26.7672117 3 184 10.7698998 8 + 91 28.3189366 3 185 12.1819669 8 + 92 28.3971159 3 186 26.7072797 8 + 93 0.3484109 4 187 26.7552345 8 + 94 1.0539640 4 188 28.3678307 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0854923 1 95 2.0429262 4 + 2 -0.5269454 2 96 2.6410935 4 + 3 0.1099768 1 97 5.4115086 4 + 4 0.3497558 1 98 5.4307062 4 + 5 0.3541075 1 99 6.0809515 4 + 6 0.6056518 1 100 9.3315231 4 + 7 1.0879659 1 101 9.3543237 4 + 8 1.0931032 1 102 9.3658239 4 + 9 2.0237527 1 103 12.9519935 4 + 10 2.0390384 1 104 12.9802699 4 + 11 2.0442274 1 105 14.2552220 4 + 12 2.1097966 1 106 22.6689373 4 + 13 2.6387544 1 107 22.7025772 4 + 14 2.6527326 1 108 22.7195295 4 + 15 5.3950039 1 109 31.4252400 4 + 16 5.4234674 1 110 31.4580700 4 + 17 5.4331293 1 111 34.4701802 4 + 18 6.0808454 1 112 0.0500439 5 + 19 6.0813947 1 113 0.1239474 5 + 20 6.3481993 1 114 0.4176523 5 + 21 9.3160070 1 115 0.7865463 5 + 22 9.3443152 1 116 0.7956286 5 + 23 9.3615036 1 117 1.1979877 5 + 24 9.3672660 1 118 2.2716272 5 + 25 12.9276215 1 119 2.2883268 5 + 26 12.9696153 1 120 3.0891862 5 + 27 12.9838347 1 121 4.3934401 5 + 28 14.2361726 1 122 4.4147391 5 + 29 14.2620818 1 123 4.4255469 5 + 30 19.7233162 1 124 5.3878622 5 + 31 22.6460206 1 125 5.4131081 5 + 32 22.6878158 1 126 7.7183490 5 + 33 22.7131623 1 127 10.7428290 5 + 34 22.7216546 1 128 10.7785899 5 + 35 31.3968117 1 129 10.7967615 5 + 36 31.4457173 1 130 12.2214396 5 + 37 31.4621985 1 131 12.2592459 5 + 38 34.4430333 1 132 22.4022521 5 + 39 34.4794516 1 133 26.7225610 5 + 40 99.3959335 1 134 26.7700180 5 + 41 0.0821639 2 135 26.7940219 5 + 42 0.3661958 2 136 28.3925124 5 + 43 0.7921751 2 137 28.4373672 5 + 44 0.7967844 2 138 0.3528610 6 + 45 1.1461706 2 139 1.0885103 6 + 46 2.2818871 2 140 2.0326171 6 + 47 2.2904705 2 141 2.0429262 6 + 48 3.0601808 2 142 2.6410935 6 + 49 4.4053683 2 143 5.4115086 6 + 50 4.4214818 2 144 5.4307062 6 + 51 4.4269051 2 145 6.0809515 6 + 52 5.4033474 2 146 9.3315231 6 + 53 5.4163698 2 147 9.3543237 6 + 54 7.7203469 2 148 9.3658239 6 + 55 10.7628475 2 149 12.9519935 6 + 56 10.7899249 2 150 12.9802699 6 + 57 10.7990463 2 151 14.2552220 6 + 58 12.2448067 2 152 22.6689373 6 + 59 12.2640998 2 153 22.7025772 6 + 60 22.4192081 2 154 22.7195295 6 + 61 26.7491636 2 155 31.4252400 6 + 62 26.7849994 2 156 31.4580700 6 + 63 26.7970349 2 157 34.4701802 6 + 64 28.4203981 2 158 0.3497558 7 + 65 28.4430587 2 159 1.0931032 7 + 66 0.0500439 3 160 2.0237527 7 + 67 0.1239474 3 161 2.0390384 7 + 68 0.4176523 3 162 2.6527326 7 + 69 0.7865463 3 163 5.3950039 7 + 70 0.7956286 3 164 5.4234674 7 + 71 1.1979877 3 165 6.0808454 7 + 72 2.2716272 3 166 9.3160070 7 + 73 2.2883268 3 167 9.3443152 7 + 74 3.0891862 3 168 9.3615036 7 + 75 4.3934401 3 169 12.9276215 7 + 76 4.4147391 3 170 12.9696153 7 + 77 4.4255469 3 171 14.2361726 7 + 78 5.3878622 3 172 22.6460206 7 + 79 5.4131081 3 173 22.6878158 7 + 80 7.7183490 3 174 22.7131623 7 + 81 10.7428290 3 175 31.3968117 7 + 82 10.7785899 3 176 31.4457173 7 + 83 10.7967615 3 177 34.4430333 7 + 84 12.2214396 3 178 0.7921751 8 + 85 12.2592459 3 179 2.2818871 8 + 86 22.4022521 3 180 4.4053683 8 + 87 26.7225610 3 181 4.4214818 8 + 88 26.7700180 3 182 5.4033474 8 + 89 26.7940219 3 183 10.7628475 8 + 90 28.3925124 3 184 10.7899249 8 + 91 28.4373672 3 185 12.2448067 8 + 92 0.3528610 4 186 26.7491636 8 + 93 1.0885103 4 187 26.7849994 8 + 94 2.0326171 4 188 28.4203981 8 +------------------------------------------------------------------------ + -1.40435293938352 -0.606533476272358 -0.702700887046572 + -0.702700887046543 0.102947812392606 0.341701682895783 + 0.350527190401005 0.575571656352024 1.03136485947212 + 1.06053579337144 2.01438326557204 2.03338608349208 + 2.03976351889935 2.05141192117668 2.52650873192526 + 2.58291344200033 5.35882939444416 5.40133909382807 + 5.41545925468991 5.94546361574227 6.02151156801364 + 6.27790675831209 9.29662751604956 9.33051337740139 + 9.35085696116180 9.35764067636679 12.8655490794526 + 12.9312041976147 12.9529576009026 14.1301214906255 + 14.2133585474058 19.6709041714511 22.6102670878651 + 22.6621676066728 22.6933174705716 22.7037026867177 + 31.3343370339223 31.4067944002584 31.4308936509504 + 34.3778961768220 34.4488375470405 99.3780526975977 + 8.136685419527893E-002 0.359651740334077 0.788646836792096 + 0.794380074300216 1.12842965810971 2.25855092491979 + 2.27444408342266 3.03294768828809 4.39435652637643 + 4.41373787016953 4.42020280303857 5.35195392893018 + 5.38106368018551 7.68998465713138 10.7345140753117 + 10.7698998060406 10.7816905870446 12.1819668504772 + 12.2208467144621 22.3977966517745 26.7072797462852 + 26.7552344823603 26.7712031275567 28.3678306941595 + 28.4068675843865 7.772911602489420E-002 0.343724280053690 + 0.781447426861488 0.792948881986149 1.09094924757816 + 2.23820298002045 2.27051713450529 2.97298260796269 + 4.37982912439466 4.40566015573458 4.41858631928117 + 5.31487062750205 5.37386437254931 7.61474941623033 + 10.7079549931560 10.7551586246506 10.7787430416660 + 12.1329682013129 12.2111663686202 22.3344289948216 + 26.6712600681042 26.7352625947473 26.7672116798251 + 28.3189366436652 28.3971158500735 0.348410877881913 + 1.05396402372902 2.02544618876541 2.03816728668968 + 2.56977572939973 5.38366102675844 5.41193069759270 + 6.00288924010079 9.31526210248442 9.34237915676663 + 9.35594461989689 12.9039267091656 12.9475245014244 + 14.1925659801949 22.6388102250131 22.6803373502025 + 22.7011062860842 31.3766342545438 31.4248711481744 + 34.4310698262272 7.772911602486895E-002 0.343724280053823 + 0.781447426861488 0.792948881986151 1.09094924757837 + 2.23820298002052 2.27051713450530 2.97298260796426 + 4.37982912439465 4.40566015573460 4.41858631928119 + 5.31487062750217 5.37386437254929 7.61474941623037 + 10.7079549931559 10.7551586246506 10.7787430416659 + 12.1329682013130 12.2111663686199 22.3344289948367 + 26.6712600681043 26.7352625947472 26.7672116798250 + 28.3189366436651 28.3971158500736 0.348410877881950 + 1.05396402372909 2.02544618876541 2.03816728668970 + 2.56977572939983 5.38366102675848 5.41193069759273 + 6.00288924010077 9.31526210248443 9.34237915676663 + 9.35594461989687 12.9039267091656 12.9475245014244 + 14.1925659801944 22.6388102250130 22.6803373502024 + 22.7011062860842 31.3766342545437 31.4248711481744 + 34.4310698262269 0.341701682895784 1.03136485947201 + 2.01438326557206 2.03338608349210 2.52650873192516 + 5.35882939444421 5.40133909382807 5.94546361574205 + 9.29662751604955 9.33051337740143 9.35085696116182 + 12.8655490794527 12.9312041976146 14.1301214906253 + 22.6102670878648 22.6621676066726 22.6933174705715 + 31.3343370339222 31.4067944002581 34.3778961768218 + 0.788646836792084 2.25855092491981 4.39435652637640 + 4.41373787016952 5.35195392893025 10.7345140753118 + 10.7698998060407 12.1819668504773 26.7072797462852 + 26.7552344823602 28.3678306941598 + -1.08549233405222 -0.526945391083261 0.109976778879887 + 0.349755806918602 0.354107479222387 0.605651778787639 + 1.08796592424409 1.09310317976108 2.02375271245740 + 2.03903840236002 2.04422738151237 2.10979662804132 + 2.63875440945510 2.65273261490272 5.39500387484541 + 5.42346738785295 5.43312933696604 6.08084541365837 + 6.08139473142158 6.34819927263910 9.31600704679710 + 9.34431518950040 9.36150364668996 9.36726600102289 + 12.9276214935127 12.9696153408058 12.9838347456781 + 14.2361725715172 14.2620818466512 19.7233162152933 + 22.6460205518214 22.6878158377480 22.7131622602918 + 22.7216546296392 31.3968117176792 31.4457172766893 + 31.4621985088578 34.4430333417794 34.4794515754559 + 99.3959335298304 8.216387336925576E-002 0.366195762743031 + 0.792175055044342 0.796784368115576 1.14617060261767 + 2.28188711762629 2.29047050463827 3.06018081116149 + 4.40536826808667 4.42148181282642 4.42690508658110 + 5.40334744589893 5.41636976299176 7.72034687459119 + 10.7628474695157 10.7899249404941 10.7990462507884 + 12.2448066969581 12.2640998112747 22.4192081400260 + 26.7491636475978 26.7849994234430 26.7970349397840 + 28.4203981052420 28.4430587395004 5.004392351907064E-002 + 0.123947422011856 0.417652328619620 0.786546338533745 + 0.795628584814222 1.19798772725119 2.27162717741152 + 2.28832679554645 3.08918620393495 4.39344014450966 + 4.41473913729161 4.42554685708702 5.38786217321956 + 5.41310805576753 7.71834899600834 10.7428289845271 + 10.7785899398180 10.7967615202321 12.2214395812527 + 12.2592459015322 22.4022521191729 26.7225609852184 + 26.7700179869636 26.7940219023439 28.3925123614815 + 28.4373671752938 0.352861000449942 1.08851025258125 + 2.03261709513221 2.04292616771109 2.64109347007427 + 5.41150862331937 5.43070615035863 6.08095151946035 + 9.33152307850995 9.35432367064583 9.36582389223927 + 12.9519934683920 12.9802699298588 14.2552219764346 + 22.6689373481179 22.7025772499759 22.7195295207178 + 31.4252399982955 31.4580700482660 34.4701801700894 + 5.004392351906746E-002 0.123947422011866 0.417652328619757 + 0.786546338533752 0.795628584814229 1.19798772725131 + 2.27162717741157 2.28832679554646 3.08918620393600 + 4.39344014450966 4.41473913729164 4.42554685708705 + 5.38786217321966 5.41310805576758 7.71834899600798 + 10.7428289845271 10.7785899398180 10.7967615202320 + 12.2214395812529 12.2592459015321 22.4022521191818 + 26.7225609852186 26.7700179869636 26.7940219023437 + 28.3925123614815 28.4373671752940 0.352861000449951 + 1.08851025258132 2.03261709513221 2.04292616771109 + 2.64109347007437 5.41150862331940 5.43070615035865 + 6.08095151946037 9.33152307850995 9.35432367064583 + 9.36582389223924 12.9519934683919 12.9802699298588 + 14.2552219764342 22.6689373481179 22.7025772499759 + 22.7195295207178 31.4252399982955 31.4580700482660 + 34.4701801700892 0.349755806918617 1.09310317976101 + 2.02375271245743 2.03903840236004 2.65273261490271 + 5.39500387484548 5.42346738785294 6.08084541365839 + 9.31600704679708 9.34431518950042 9.36150364668999 + 12.9276214935128 12.9696153408057 14.2361725715173 + 22.6460205518211 22.6878158377477 22.7131622602917 + 31.3968117176792 31.4457172766891 34.4430333417794 + 0.792175055044348 2.28188711762632 4.40536826808666 + 4.42148181282642 5.40334744589896 10.7628474695157 + 10.7899249404941 12.2448066969582 26.7491636475979 + 26.7849994234431 28.4203981052421 + @CHECKOUT-I, Total execution time (CPU/WALL): 21.89/ 230.45 seconds. +--executable xvtran finished with status 0 in 230.58 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185471 + PPPH 1579839 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823696 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18988611 + PPPH 818409 + PPHH 9348 + PHPH 7138 + PHHH 189 + HHHH 4 + + TOTAL 19823699 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37147948 + PPPH1H 1614587 + PPPH2H 801135 + PPHH 35248 + PHPH1P 6994 + PHPH2P 22825 + PHHH1P 329 + PHHH2P 530 + HHHH 9 + + TOTAL 39629605 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812378273807 a.u. + E2(AA) = -0.034300900938 a.u. + E2(BB) = -0.004842649945 a.u. + E2(AB) = -0.130247732386 a.u. + E2(SINGLE) = -0.004421732942 a.u. + E2(TOT) = -0.169391283270 a.u. + Total MP2 energy = -74.986191290018 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01373 [ 4 2 117 47]-0.01373 [ 4 3 117 72]-0.01321 +[ 3 2 72 44]-0.01188 [ 4 2 117 44]-0.01188 [ 4 2 114 44]-0.01104 +[ 3 2 69 44]-0.01104 [ 4 2 114 47]-0.01098 [ 3 2 69 47]-0.01098 +[ 4 3 159 9] 0.01079 [ 4 3 114 72]-0.01053 [ 4 3 117 69]-0.01053 +[ 4 3 162 15] 0.01048 [ 4 3 114 69]-0.00962 [ 4 2 139 10]-0.00943 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0799198453. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 45 6]-0.00829 [ 2 1 42 6]-0.00789 [ 2 1 45 12] 0.00784 +[ 2 1 93 67] 0.00755 [ 2 1 139 113] 0.00755 [ 2 1 96 67]-0.00659 +[ 2 1 142 113]-0.00659 [ 2 1 42 12] 0.00613 [ 2 1 139 112]-0.00602 +[ 2 1 93 66]-0.00602 [ 2 1 48 12] 0.00547 [ 2 1 142 112] 0.00510 +[ 2 1 96 66] 0.00510 [ 2 1 139 114] 0.00490 [ 2 1 93 68] 0.00490 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0319773672. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02239 [ 2 2 44 42]-0.01839 [ 2 2 44 45]-0.01824 +[ 2 2 47 42]-0.01789 [ 3 2 72 45]-0.01648 [ 4 2 117 45]-0.01648 +[ 3 2 72 42]-0.01362 [ 4 2 117 42]-0.01362 [ 2 1 47 6]-0.01326 +[ 2 1 94 67] 0.01315 [ 2 1 139 113] 0.01315 [ 2 2 47 48]-0.01300 +[ 4 2 114 45]-0.01298 [ 3 2 69 45]-0.01298 [ 2 2 50 45]-0.01284 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1533335682. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.64/ 34.31 seconds. +--executable xintprc finished with status 0 in 34.53 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.173875920395 a.u. + transposing abij + The total correlation energy is -0.186012572270 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72457844E-02. + Largest element of DIIS residual : -0.72457844E-02. + transposing abij + The total correlation energy is -0.188954577001 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.36271663E-02. + Largest element of DIIS residual : -0.20944296E-02. + transposing abij + The total correlation energy is -0.190077284900 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.98312969E-03. + Largest element of DIIS residual : -0.78237749E-03. + transposing abij + The total correlation energy is -0.190280445831 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.55920489E-03. + Largest element of DIIS residual : -0.33699233E-03. + transposing abij + The total correlation energy is -0.190329308943 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.23137686E-03. + Largest element of DIIS residual : -0.13464575E-03. + transposing abij + The total correlation energy is -0.190343229158 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.83662295E-04. + Largest element of DIIS residual : 0.52119861E-04. + transposing abij + The total correlation energy is -0.190350369922 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.37443983E-04. + Largest element of DIIS residual : -0.19203632E-04. + transposing abij + The total correlation energy is -0.190353466526 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.13006855E-04. + Largest element of DIIS residual : -0.82122100E-05. + transposing abij + The total correlation energy is -0.190353470448 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.70471070E-05. + Largest element of DIIS residual : -0.26345089E-05. + transposing abij + The total correlation energy is -0.190353302124 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.17598603E-05. + Largest element of DIIS residual : 0.11272945E-05. + transposing abij + The total correlation energy is -0.190353221160 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.81395009E-06. + Largest element of DIIS residual : -0.47378629E-06. + transposing abij + The total correlation energy is -0.190353237314 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.23868167E-06. + Largest element of DIIS residual : 0.19896206E-06. + transposing abij + The total correlation energy is -0.190353229868 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.85944168E-07. + Largest element of DIIS residual : -0.69925509E-07. + transposing abij + The total correlation energy is -0.190353232037 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.41384625E-07. + Largest element of DIIS residual : 0.22371816E-07. + transposing abij + The total correlation energy is -0.190353232749 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.21599621E-07. + Largest element of DIIS residual : -0.13175336E-07. + transposing abij + The total correlation energy is -0.190353233650 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.64284463E-08. + Largest element of DIIS residual : 0.49675777E-08. + transposing abij + The total correlation energy is -0.190353234121 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.33448451E-08. + Largest element of DIIS residual : -0.40523983E-08. + transposing abij + The total correlation energy is -0.190353234388 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.17938606E-08. + Largest element of DIIS residual : -0.16030937E-08. + transposing abij + The total correlation energy is -0.190353234521 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.99825445E-09. + Largest element of DIIS residual : 0.43074532E-09. + transposing abij + The total correlation energy is -0.190353234563 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.65945988E-09. + Largest element of DIIS residual : -0.22963300E-09. + transposing abij + The total correlation energy is -0.190353234580 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.30450766E-09. + Largest element of DIIS residual : -0.25648028E-09. + transposing abij + The total correlation energy is -0.190353234588 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.25543066E-09. + Largest element of DIIS residual : 0.13736646E-09. + transposing abij + The total correlation energy is -0.190353234598 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.14892752E-09. + Largest element of DIIS residual : -0.37861561E-10. + transposing abij + The total correlation energy is -0.190353234601 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.39825804E-10. + Largest element of DIIS residual : 0.24877944E-10. + Amplitude equations converged in 24iterations. + The total correlation energy is -0.190353234604 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01439 [ 1 16 ]-0.01373 [ 1 8 ] 0.01313 +[ 2 47 ] 0.01061 [ 2 44 ] 0.00990 [ 1 14 ]-0.00934 +[ 1 5 ]-0.00779 [ 1 21 ]-0.00617 [ 1 7 ]-0.00584 +[ 2 50 ] 0.00554 [ 4 114 ]-0.00478 [ 3 69 ]-0.00478 +[ 2 49 ]-0.00460 [ 2 43 ] 0.00389 [ 2 55 ] 0.00382 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0344905432. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01442 [ 4 2 117 47]-0.01442 [ 4 3 117 72]-0.01429 +[ 3 2 72 44]-0.01244 [ 4 2 117 44]-0.01244 [ 4 2 114 47]-0.01191 +[ 3 2 69 47]-0.01191 [ 4 2 114 44]-0.01184 [ 3 2 69 44]-0.01184 +[ 4 3 114 72]-0.01168 [ 4 3 117 69]-0.01168 [ 4 3 159 9] 0.01101 +[ 4 3 114 69]-0.01086 [ 4 3 162 15] 0.01050 [ 4 2 139 10]-0.01037 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0841385039. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 42 ]-0.02375 [ 1 6 ]-0.01698 [ 2 41 ]-0.01551 +[ 1 3 ] 0.01399 [ 1 7 ]-0.01309 [ 1 13 ] 0.01160 +[ 2 45 ]-0.01039 [ 1 5 ] 0.00624 [ 1 12 ] 0.00582 +[ 1 19 ] 0.00514 [ 2 47 ] 0.00416 [ 2 53 ]-0.00314 +[ 2 44 ] 0.00278 [ 2 54 ] 0.00214 [ 2 59 ] 0.00130 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 63 symmetry allowed elements): 0.0429690995. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 93 67] 0.00967 [ 2 1 139 113] 0.00967 [ 2 1 42 6]-0.00778 +[ 2 1 139 112]-0.00775 [ 2 1 93 66]-0.00775 [ 2 1 45 6]-0.00752 +[ 2 1 96 67]-0.00719 [ 2 1 142 113]-0.00719 [ 2 1 45 12] 0.00659 +[ 2 1 139 114] 0.00622 [ 2 1 93 68] 0.00622 [ 2 1 142 112] 0.00559 +[ 2 1 96 66] 0.00559 [ 2 1 92 67]-0.00537 [ 2 1 138 113]-0.00537 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0348373003. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02571 [ 2 2 47 42]-0.02211 [ 2 2 44 42]-0.02174 +[ 2 2 44 45]-0.02123 [ 3 2 72 45]-0.01833 [ 4 2 117 45]-0.01833 +[ 3 1 9 67]-0.01708 [ 4 1 159 67] 0.01708 [ 3 1 159 113] 0.01708 +[ 4 1 9 113] 0.01708 [ 2 1 94 67] 0.01667 [ 2 1 139 113] 0.01667 +[ 3 2 72 42]-0.01623 [ 4 2 117 42]-0.01623 [ 4 2 114 42]-0.01551 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1840306919. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.173875920395 -74.986254194202 DIIS + 1 -0.186012572270 -74.998390846077 DIIS + 2 -0.188954577001 -75.001332850808 DIIS + 3 -0.190077284900 -75.002455558707 DIIS + 4 -0.190280445831 -75.002658719637 DIIS + 5 -0.190329308943 -75.002707582750 DIIS + 6 -0.190343229158 -75.002721502965 DIIS + 7 -0.190350369922 -75.002728643729 DIIS + 8 -0.190353466526 -75.002731740333 DIIS + 9 -0.190353470448 -75.002731744255 DIIS + 10 -0.190353302124 -75.002731575930 DIIS + 11 -0.190353221160 -75.002731494967 DIIS + 12 -0.190353237314 -75.002731511121 DIIS + 13 -0.190353229868 -75.002731503674 DIIS + 14 -0.190353232037 -75.002731505844 DIIS + 15 -0.190353232749 -75.002731506556 DIIS + 16 -0.190353233650 -75.002731507457 DIIS + 17 -0.190353234121 -75.002731507928 DIIS + 18 -0.190353234388 -75.002731508195 DIIS + 19 -0.190353234521 -75.002731508328 DIIS + 20 -0.190353234563 -75.002731508370 DIIS + 21 -0.190353234580 -75.002731508387 DIIS + 22 -0.190353234588 -75.002731508395 DIIS + 23 -0.190353234598 -75.002731508404 DIIS + 24 -0.190353234604 -75.002731508410 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.81237827380670 a.u. + The correlation energy is -0.19035323460379 a.u. + The total energy is -75.00273150841049 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 2607.93/ 1723.34 seconds. +--executable xvcc finished with status 0 in 1723.51 seconds (walltime). + The final electronic energy is -75.002731508410491 a.u. + This computation required 2057.54 seconds (walltime). +Program finished with exit code 0 at: Sat Mar 16 08:06:24 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aV6Z-EMSL_CCSDpT.txt b/O/NR/CFOUR-CFOUR/FC/aV6Z-EMSL_CCSDpT.txt new file mode 100644 index 0000000..39c1144 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aV6Z-EMSL_CCSDpT.txt @@ -0,0 +1,1711 @@ +Starting run at: Sat Mar 16 07:32:45 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra772 + Sat Mar 16 07:32:45 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +#OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.29/ 1.79 seconds. +--executable xjoda finished with status 0 in 1.90 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.500000000000000E-006 -1.200000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.310000000000000E-005 -9.700000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266000000000000E-004 -5.140000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563000000000000E-004 -2.169000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916000000000001E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119770000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238760000000000E-002 -7.533100000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285969999999999E-002 -1.978890000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583800000000 -4.606280000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893400000000 -0.137542100000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426100000000 -0.105119400000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049100000000000E-002 0.144771400000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680000000000000E-004 0.441463300000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 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1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 482321 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119775 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366897 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122549 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091542. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 67.89/ 68.46 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 68.05/ 69.01 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 69.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.04 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: CORE + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.713221899200875 0.9132525258D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.400248510953574 0.9131560440D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.485478239012636 0.2343430399D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.629450984794715 0.2335385928D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.390923186338696 0.1618905958D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.795286136217797 0.5730561158D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.812048472638793 0.8736479636D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.812324811173738 0.1301363731D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.812359644186444 0.1021678390D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.812377568184942 0.3556403916D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.812378268510926 0.1167380125D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.812378273629307 0.6469292937D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.812378273799638 0.2227302378D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.812378273807866 0.4593694872D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.812378273807468 0.4083087878D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.812378273807070 0.1273973974D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.812378273806829 0.4064005427D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.812378273806829 0.7713475681D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 4.99999999999999 + total beta spin electron number: 2.99999999999999 + E(ROHF)= -74.812378273806701 0.6684377510D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7059352085 -563.4371416141 Ag Ag (1) + 2 2 -1.4043529394 -38.2143862625 Ag Ag (1) + 3 67 -0.7027008870 -19.1214632529 u B3u (3) + 4 113 -0.7027008870 -19.1214632529 u B1u (5) + 5 41 -0.6065334763 -16.5046149678 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 114 0.0777291160 2.1151167775 u B1u (5) + 7 68 0.0777291160 2.1151167775 u B3u (3) + 8 42 0.0813668542 2.2141046656 Au B2u (2) + 9 3 0.1029478124 2.8013523932 Ag Ag (1) + 10 4 0.3417016829 9.2981755017 g Ag (1) + 11 159 0.3417016829 9.2981755017 g B2g (7) + 12 69 0.3437242801 9.3532131684 u B3u (3) + 13 115 0.3437242801 9.3532131684 u B1u (5) + 14 93 0.3484108779 9.4807419788 g B1g (4) + 15 139 0.3484108779 9.4807419788 g B3g (6) + 16 5 0.3505271904 9.5383297701 Ag Ag (1) + 17 43 0.3596517403 9.7866213967 Au B2u (2) + 18 6 0.5755716564 15.6621010152 Ag Ag (1) + 19 116 0.7814474269 21.2642655393 u B1u (5) + 20 70 0.7814474269 21.2642655393 u B3u (3) + 21 179 0.7886468368 21.4601714431 u Au (8) + 22 44 0.7886468368 21.4601714431 u B2u (2) + 23 71 0.7929488820 21.5772360443 u B3u (3) + 24 117 0.7929488820 21.5772360443 u B1u (5) + 25 45 0.7943800743 21.6161807671 Au B2u (2) + 26 160 1.0313648595 28.0648646164 g B2g (7) + 27 7 1.0313648595 28.0648646164 g Ag (1) + 28 94 1.0539640237 28.6798191395 g B1g (4) + 29 140 1.0539640237 28.6798191395 g B3g (6) + 30 8 1.0605357934 28.8586460829 Ag Ag (1) + 31 72 1.0909492476 29.6862382458 u B3u (3) + 32 118 1.0909492476 29.6862382458 u B1u (5) + 33 46 1.1284296581 30.7061320668 Au B2u (2) + 34 9 2.0143832656 54.8141553540 g Ag (1) + 35 161 2.0143832656 54.8141553540 g B2g (7) + 36 141 2.0254461888 55.1151927986 g B3g (6) + 37 95 2.0254461888 55.1151927986 g B1g (4) + 38 10 2.0333860835 55.3312483181 g Ag (1) + 39 162 2.0333860835 55.3312483181 g B2g (7) + 40 96 2.0381672867 55.4613514715 g B1g (4) + 41 142 2.0381672867 55.4613514715 g B3g (6) + 42 11 2.0397635189 55.5047871581 Ag Ag (1) + 43 12 2.0514119212 55.8217562985 Ag Ag (1) + 44 73 2.2382029800 60.9045994164 u B3u (3) + 45 119 2.2382029800 60.9045994164 u B1u (5) + 46 47 2.2585509249 61.4582951464 u B2u (2) + 47 180 2.2585509249 61.4582951464 u Au (8) + 48 74 2.2705171345 61.7839122633 u B3u (3) + 49 120 2.2705171345 61.7839122633 u B1u (5) + 50 48 2.2744440834 61.8907699759 Au B2u (2) + 51 163 2.5265087319 68.7497977679 g B2g (7) + 52 13 2.5265087319 68.7497977679 g Ag (1) + 53 97 2.5697757294 69.9271526247 g B1g (4) + 54 143 2.5697757294 69.9271526247 g B3g (6) + 55 14 2.5829134420 70.2846479593 Ag Ag (1) + 56 75 2.9729826080 80.8989695868 u B3u (3) + 57 121 2.9729826080 80.8989695868 u B1u (5) + 58 49 3.0329476883 82.5307023782 Au B2u (2) + 59 122 4.3798291244 119.1812095304 u B1u (5) + 60 76 4.3798291244 119.1812095304 u B3u (3) + 61 181 4.3943565264 119.5765202355 Au (8) + 62 50 4.3943565264 119.5765202355 B2u (2) + 63 77 4.4056601557 119.8841076278 u B3u (3) + 64 123 4.4056601557 119.8841076278 u B1u (5) + 65 182 4.4137378702 120.1039134123 u Au (8) + 66 51 4.4137378702 120.1039134123 u B2u (2) + 67 78 4.4185863193 120.2358464200 u B3u (3) + 68 124 4.4185863193 120.2358464200 u B1u (5) + 69 52 4.4202028030 120.2798331792 Au B2u (2) + 70 79 5.3148706275 144.6249823664 u B3u (3) + 71 125 5.3148706275 144.6249823664 u B1u (5) + 72 53 5.3519539289 145.6340702993 u B2u (2) + 73 183 5.3519539289 145.6340702993 u Au (8) + 74 15 5.3588293944 145.8211612274 g Ag (1) + 75 164 5.3588293944 145.8211612274 g B2g (7) + 76 126 5.3738643725 146.2302837810 u B1u (5) + 77 80 5.3738643725 146.2302837810 u B3u (3) + 78 54 5.3810636802 146.4261869013 Au B2u (2) + 79 98 5.3836610268 146.4968642948 g B1g (4) + 80 144 5.3836610268 146.4968642948 g B3g (6) + 81 165 5.4013390938 146.9779089556 g B2g (7) + 82 16 5.4013390938 146.9779089556 g Ag (1) + 83 99 5.4119306976 147.2661211464 g B1g (4) + 84 145 5.4119306976 147.2661211464 g B3g (6) + 85 17 5.4154592547 147.3621380664 Ag Ag (1) + 86 166 5.9454636157 161.7842899387 g B2g (7) + 87 18 5.9454636157 161.7842899387 g Ag (1) + 88 146 6.0028892401 163.3469206201 g B3g (6) + 89 100 6.0028892401 163.3469206201 g B1g (4) + 90 19 6.0215115680 163.8536599248 Ag Ag (1) + 91 20 6.2779067583 170.8305277499 Ag Ag (1) + 92 81 7.6147494162 207.2078658600 u B3u (3) + 93 127 7.6147494162 207.2078658600 u B1u (5) + 94 55 7.6899846571 209.2551208453 Au B2u (2) + 95 167 9.2966275160 252.9740956662 XXXX XXXX (7) + 96 21 9.2966275160 252.9740956662 XXXX XXXX (1) + 97 101 9.3152621025 253.4811685422 XXXX XXXX (4) + 98 147 9.3152621025 253.4811685422 XXXX XXXX (6) + 99 22 9.3305133774 253.8961768313 g Ag (1) + 100 168 9.3305133774 253.8961768313 g B2g (7) + 101 148 9.3423791568 254.2190611029 g B3g (6) + 102 102 9.3423791568 254.2190611029 g B1g (4) + 103 23 9.3508569612 254.4497538887 g Ag (1) + 104 169 9.3508569612 254.4497538887 g B2g (7) + 105 149 9.3559446199 254.5881961212 g B3g (6) + 106 103 9.3559446199 254.5881961212 g B1g (4) + 107 24 9.3576406764 254.6343481641 Ag Ag (1) + 108 128 10.7079549932 291.3782687487 u B1u (5) + 109 82 10.7079549932 291.3782687487 u B3u (3) + 110 56 10.7345140753 292.1009781160 B2u (2) + 111 184 10.7345140753 292.1009781160 Au (8) + 112 83 10.7551586247 292.6627448632 u B3u (3) + 113 129 10.7551586247 292.6627448632 u B1u (5) + 114 57 10.7698998060 293.0638728018 u B2u (2) + 115 185 10.7698998060 293.0638728018 u Au (8) + 116 130 10.7787430417 293.3045094769 u B1u (5) + 117 84 10.7787430417 293.3045094769 u B3u (3) + 118 58 10.7816905870 293.3847162642 Au B2u (2) + 119 85 12.1329682013 330.1548495059 u B3u (3) + 120 131 12.1329682013 330.1548495059 u B1u (5) + 121 59 12.1819668505 331.4881705344 u B2u (2) + 122 186 12.1819668505 331.4881705344 u Au (8) + 123 132 12.2111663686 332.2827298177 u B1u (5) + 124 86 12.2111663686 332.2827298177 u B3u (3) + 125 60 12.2208467145 332.5461454199 Au B2u (2) + 126 25 12.8655490795 350.0893886525 g Ag (1) + 127 170 12.8655490795 350.0893886525 g B2g (7) + 128 150 12.9039267092 351.1336970486 g B3g (6) + 129 104 12.9039267092 351.1336970486 g B1g (4) + 130 171 12.9312041976 351.8759552450 g B2g (7) + 131 26 12.9312041976 351.8759552450 g Ag (1) + 132 151 12.9475245014 352.3200532892 g B3g (6) + 133 105 12.9475245014 352.3200532892 g B1g (4) + 134 27 12.9529576009 352.4678954421 Ag Ag (1) + 135 172 14.1301214906 384.5001533700 g B2g (7) + 136 28 14.1301214906 384.5001533700 g Ag (1) + 137 152 14.1925659802 386.1993543169 g B3g (6) + 138 106 14.1925659802 386.1993543169 g B1g (4) + 139 29 14.2133585474 386.7651488351 Ag Ag (1) + 140 30 19.6709041715 535.2725152340 Ag Ag (1) + 141 87 22.3344289948 607.7507103982 u B3u (3) + 142 133 22.3344289948 607.7507103986 u B1u (5) + 143 61 22.3977966518 609.4750320067 Au B2u (2) + 144 173 22.6102670879 615.2566465043 XXXX XXXX (7) + 145 31 22.6102670879 615.2566465043 XXXX XXXX (1) + 146 153 22.6388102250 616.0333447527 XXXX XXXX (6) + 147 107 22.6388102250 616.0333447527 XXXX XXXX (4) + 148 174 22.6621676067 616.6689314202 g B2g (7) + 149 32 22.6621676067 616.6689314202 g Ag (1) + 150 154 22.6803373502 617.1633552777 g B3g (6) + 151 108 22.6803373502 617.1633552777 g B1g (4) + 152 175 22.6933174706 617.5165623096 g B2g (7) + 153 33 22.6933174706 617.5165623096 g Ag (1) + 154 155 22.7011062861 617.7285067548 g B3g (6) + 155 109 22.7011062861 617.7285067548 g B1g (4) + 156 34 22.7037026867 617.7991584079 Ag Ag (1) + 157 88 26.6712600681 725.7618834743 u B3u (3) + 158 134 26.6712600681 725.7618834743 u B1u (5) + 159 62 26.7072797463 726.7420287472 B2u (2) + 160 187 26.7072797463 726.7420287472 Au (8) + 161 135 26.7352625947 727.5034807653 u B1u (5) + 162 89 26.7352625947 727.5034807653 u B3u (3) + 163 188 26.7552344824 728.0469434564 u Au (8) + 164 63 26.7552344824 728.0469434564 u B2u (2) + 165 136 26.7672116798 728.3728595687 u B1u (5) + 166 90 26.7672116798 728.3728595687 u B3u (3) + 167 64 26.7712031276 728.4814723832 Au B2u (2) + 168 137 28.3189366437 770.5974424911 u B1u (5) + 169 91 28.3189366437 770.5974424911 u B3u (3) + 170 65 28.3678306942 771.9279172451 u B2u (2) + 171 189 28.3678306942 771.9279172451 u Au (8) + 172 92 28.3971158501 772.7248068506 u B3u (3) + 173 138 28.3971158501 772.7248068506 u B1u (5) + 174 66 28.4068675844 772.9901650318 Au B2u (2) + 175 176 31.3343370339 852.6506586149 g B2g (7) + 176 35 31.3343370339 852.6506586149 g Ag (1) + 177 156 31.3766342545 853.8016245020 g B3g (6) + 178 110 31.3766342545 853.8016245020 g B1g (4) + 179 177 31.4067944003 854.6223237904 g B2g (7) + 180 36 31.4067944003 854.6223237904 g Ag (1) + 181 157 31.4248711482 855.1142171086 g B3g (6) + 182 111 31.4248711482 855.1142171086 g B1g (4) + 183 37 31.4308936510 855.2780977406 Ag Ag (1) + 184 178 34.3778961768 935.4701133529 g B2g (7) + 185 38 34.3778961768 935.4701133529 g Ag (1) + 186 158 34.4310698262 936.9170419136 g B3g (6) + 187 112 34.4310698262 936.9170419136 g B1g (4) + 188 39 34.4488375470 937.4005261768 Ag Ag (1) + 189 40 99.3780526976 2704.2142934997 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6329390234 -561.4508144340 Ag Ag (1) + 2 2 -1.0854923341 -29.5377480797 Ag Ag (1) + 3 41 -0.5269453911 -14.3389130676 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 113 0.0500439235 1.3617643897 u B1u (5) + 5 67 0.0500439235 1.3617643897 u B3u (3) + 6 42 0.0821638734 2.2357926599 Au B2u (2) + 7 3 0.1099767789 2.9926202952 Ag Ag (1) + 8 68 0.1239474220 3.3727808218 u B3u (3) + 9 114 0.1239474220 3.3727808218 u B1u (5) + 10 4 0.3497558069 9.5173393584 g Ag (1) + 11 159 0.3497558069 9.5173393584 g B2g (7) + 12 93 0.3528610004 9.6018359702 g B1g (4) + 13 139 0.3528610004 9.6018359702 g B3g (6) + 14 5 0.3541074792 9.6357543819 Ag Ag (1) + 15 43 0.3661957627 9.9646932995 Au B2u (2) + 16 69 0.4176523286 11.3648976420 u B3u (3) + 17 115 0.4176523286 11.3648976420 u B1u (5) + 18 6 0.6056517788 16.4806227595 Ag Ag (1) + 19 70 0.7865463385 21.4030139797 u B3u (3) + 20 116 0.7865463385 21.4030139797 u B1u (5) + 21 44 0.7921750550 21.5561791427 u B2u (2) + 22 179 0.7921750550 21.5561791427 u Au (8) + 23 71 0.7956285848 21.6501544654 u B3u (3) + 24 117 0.7956285848 21.6501544654 u B1u (5) + 25 45 0.7967843681 21.6816049279 Au B2u (2) + 26 7 1.0879659242 29.6050578907 Ag Ag (1) + 27 94 1.0885102526 29.6198698178 g B1g (4) + 28 140 1.0885102526 29.6198698178 g B3g (6) + 29 160 1.0931031798 29.7448497202 g B2g (7) + 30 8 1.0931031798 29.7448497202 g Ag (1) + 31 46 1.1461706026 31.1888877096 Au B2u (2) + 32 72 1.1979877273 32.5989033547 u B3u (3) + 33 118 1.1979877273 32.5989033547 u B1u (5) + 34 9 2.0237527125 55.0691109655 g Ag (1) + 35 161 2.0237527125 55.0691109655 g B2g (7) + 36 95 2.0326170951 55.3103230810 g B1g (4) + 37 141 2.0326170951 55.3103230810 g B3g (6) + 38 10 2.0390384024 55.4850557339 g Ag (1) + 39 162 2.0390384024 55.4850557339 g B2g (7) + 40 142 2.0429261677 55.5908472075 g B3g (6) + 41 96 2.0429261677 55.5908472075 g B1g (4) + 42 11 2.0442273815 55.6262550351 Ag Ag (1) + 43 12 2.1097966280 57.4104849417 Ag Ag (1) + 44 73 2.2716271774 61.8141180664 u B3u (3) + 45 119 2.2716271774 61.8141180664 u B1u (5) + 46 47 2.2818871176 62.0933052332 u B2u (2) + 47 180 2.2818871176 62.0933052333 u Au (8) + 48 74 2.2883267955 62.2685377781 u B3u (3) + 49 120 2.2883267955 62.2685377781 u B1u (5) + 50 48 2.2904705046 62.3268710681 Au B2u (2) + 51 13 2.6387544095 71.8041579341 Ag Ag (1) + 52 97 2.6410934701 71.8678070094 g B1g (4) + 53 143 2.6410934701 71.8678070094 g B3g (6) + 54 163 2.6527326149 72.1845242418 g B2g (7) + 55 14 2.6527326149 72.1845242418 g Ag (1) + 56 49 3.0601808112 83.2717533258 Au B2u (2) + 57 75 3.0891862039 84.0610301893 u B3u (3) + 58 121 3.0891862039 84.0610301893 u B1u (5) + 59 122 4.3934401445 119.5515842172 u B1u (5) + 60 76 4.3934401445 119.5515842172 u B3u (3) + 61 181 4.4053682681 119.8761649611 Au (8) + 62 50 4.4053682681 119.8761649611 B2u (2) + 63 77 4.4147391373 120.1311592758 u B3u (3) + 64 123 4.4147391373 120.1311592758 u B1u (5) + 65 51 4.4214818128 120.3146368049 u B2u (2) + 66 182 4.4214818128 120.3146368049 u Au (8) + 67 78 4.4255468571 120.4252522829 u B3u (3) + 68 124 4.4255468571 120.4252522829 u B1u (5) + 69 52 4.4269050866 120.4622115864 Au B2u (2) + 70 79 5.3878621732 146.6111833018 u B3u (3) + 71 125 5.3878621732 146.6111833018 u B1u (5) + 72 15 5.3950038748 146.8055188829 g Ag (1) + 73 164 5.3950038748 146.8055188829 g B2g (7) + 74 53 5.4033474459 147.0325589938 u B2u (2) + 75 183 5.4033474459 147.0325589938 u Au (8) + 76 98 5.4115086233 147.2546359215 g B1g (4) + 77 144 5.4115086233 147.2546359216 g B3g (6) + 78 80 5.4131080558 147.2981586911 u B3u (3) + 79 126 5.4131080558 147.2981586911 u B1u (5) + 80 54 5.4163697630 147.3869142569 Au B2u (2) + 81 165 5.4234673879 147.5800504483 g B2g (7) + 82 16 5.4234673879 147.5800504483 g Ag (1) + 83 99 5.4307061504 147.7770271901 g B1g (4) + 84 145 5.4307061504 147.7770271901 g B3g (6) + 85 17 5.4331293370 147.8429654500 Ag Ag (1) + 86 18 6.0808454137 165.4682159472 g Ag (1) + 87 166 6.0808454137 165.4682159472 g B2g (7) + 88 100 6.0809515195 165.4711032328 g B1g (4) + 89 146 6.0809515195 165.4711032328 g B3g (6) + 90 19 6.0813947314 165.4831636435 Ag Ag (1) + 91 20 6.3481992726 172.7432843074 Ag Ag (1) + 92 127 7.7183489960 210.0269537454 u B1u (5) + 93 81 7.7183489960 210.0269537454 u B3u (3) + 94 55 7.7203468746 210.0813187855 Au B2u (2) + 95 167 9.3160070468 253.5014395075 XXXX XXXX (7) + 96 21 9.3160070468 253.5014395075 XXXX XXXX (1) + 97 101 9.3315230785 253.9236521953 XXXX XXXX (4) + 98 147 9.3315230785 253.9236521953 XXXX XXXX (6) + 99 22 9.3443151895 254.2717432319 g Ag (1) + 100 168 9.3443151895 254.2717432319 g B2g (7) + 101 102 9.3543236706 254.5440878496 g B1g (4) + 102 148 9.3543236706 254.5440878496 g B3g (6) + 103 23 9.3615036467 254.7394649306 g Ag (1) + 104 169 9.3615036467 254.7394649306 g B2g (7) + 105 149 9.3658238922 254.8570247886 g B3g (6) + 106 103 9.3658238922 254.8570247886 g B1g (4) + 107 24 9.3672660010 254.8962665636 Ag Ag (1) + 108 128 10.7428289845 292.3272382986 u B1u (5) + 109 82 10.7428289845 292.3272382986 u B3u (3) + 110 56 10.7628474695 292.8719689687 B2u (2) + 111 184 10.7628474695 292.8719689687 Au (8) + 112 83 10.7785899398 293.3003433638 u B3u (3) + 113 129 10.7785899398 293.3003433638 u B1u (5) + 114 57 10.7899249405 293.6087844130 u B2u (2) + 115 185 10.7899249405 293.6087844130 u Au (8) + 116 130 10.7967615202 293.7948172054 u B1u (5) + 117 84 10.7967615202 293.7948172054 u B3u (3) + 118 58 10.7990462508 293.8569878845 Au B2u (2) + 119 85 12.2214395813 332.5622781454 u B3u (3) + 120 131 12.2214395813 332.5622781454 u B1u (5) + 121 59 12.2448066970 333.1981296898 u B2u (2) + 122 186 12.2448066970 333.1981296898 u Au (8) + 123 132 12.2592459015 333.5910404215 u B1u (5) + 124 86 12.2592459015 333.5910404215 u B3u (3) + 125 60 12.2640998113 333.7231220205 Au B2u (2) + 126 25 12.9276214935 351.7784649101 g Ag (1) + 127 170 12.9276214935 351.7784649101 g B2g (7) + 128 150 12.9519934684 352.4416600627 g B3g (6) + 129 104 12.9519934684 352.4416600627 g B1g (4) + 130 171 12.9696153408 352.9211755892 g B2g (7) + 131 26 12.9696153408 352.9211755892 g Ag (1) + 132 151 12.9802699299 353.2111016969 g B3g (6) + 133 105 12.9802699299 353.2111016969 g B1g (4) + 134 27 12.9838347457 353.3081052669 Ag Ag (1) + 135 28 14.2361725715 387.3859499921 g Ag (1) + 136 172 14.2361725715 387.3859499921 g B2g (7) + 137 152 14.2552219764 387.9043106529 g B3g (6) + 138 106 14.2552219764 387.9043106529 g B1g (4) + 139 29 14.2620818467 388.0909772114 Ag Ag (1) + 140 30 19.7233162153 536.6987194538 Ag Ag (1) + 141 87 22.4022521192 609.5962714383 u B3u (3) + 142 133 22.4022521192 609.5962714385 u B1u (5) + 143 61 22.4192081400 610.0576682226 Au B2u (2) + 144 173 22.6460205518 616.2295477199 XXXX XXXX (7) + 145 31 22.6460205518 616.2295477199 XXXX XXXX (1) + 146 153 22.6689373481 616.8531454502 XXXX XXXX (6) + 147 107 22.6689373481 616.8531454502 XXXX XXXX (4) + 148 174 22.6878158377 617.3668552695 g B2g (7) + 149 32 22.6878158377 617.3668552696 g Ag (1) + 150 154 22.7025772500 617.7685337172 g B3g (6) + 151 108 22.7025772500 617.7685337172 g B1g (4) + 152 175 22.7131622603 618.0565664912 g B2g (7) + 153 33 22.7131622603 618.0565664912 g Ag (1) + 154 155 22.7195295207 618.2298284559 g B3g (6) + 155 109 22.7195295207 618.2298284559 g B1g (4) + 156 34 22.7216546296 618.2876556095 Ag Ag (1) + 157 88 26.7225609852 727.1578523987 u B3u (3) + 158 134 26.7225609852 727.1578523987 u B1u (5) + 159 62 26.7491636476 727.8817476441 B2u (2) + 160 187 26.7491636476 727.8817476441 Au (8) + 161 89 26.7700179870 728.4492230682 u B3u (3) + 162 135 26.7700179870 728.4492230682 u B1u (5) + 163 63 26.7849994234 728.8568886801 u B2u (2) + 164 188 26.7849994234 728.8568886801 u Au (8) + 165 136 26.7940219023 729.1024028127 u B1u (5) + 166 90 26.7940219023 729.1024028127 u B3u (3) + 167 64 26.7970349398 729.1843917297 Au B2u (2) + 168 137 28.3925123615 772.5995395575 u B1u (5) + 169 91 28.3925123615 772.5995395575 u B3u (3) + 170 65 28.4203981052 773.3583492224 u B2u (2) + 171 189 28.4203981052 773.3583492224 u Au (8) + 172 92 28.4373671753 773.8201010935 u B3u (3) + 173 138 28.4373671753 773.8201010935 u B1u (5) + 174 66 28.4430587395 773.9749764293 Au B2u (2) + 175 176 31.3968117177 854.3506811874 g B2g (7) + 176 35 31.3968117177 854.3506811874 g Ag (1) + 177 156 31.4252399983 855.1242540306 g B3g (6) + 178 110 31.4252399983 855.1242540306 g B1g (4) + 179 177 31.4457172767 855.6814691040 g B2g (7) + 180 36 31.4457172767 855.6814691040 g Ag (1) + 181 157 31.4580700483 856.0176051074 g B3g (6) + 182 111 31.4580700483 856.0176051074 g B1g (4) + 183 37 31.4621985089 856.1299462314 Ag Ag (1) + 184 38 34.4430333418 937.2425857221 g Ag (1) + 185 178 34.4430333418 937.2425857221 g B2g (7) + 186 158 34.4701801701 937.9812884754 g B3g (6) + 187 112 34.4701801701 937.9812884754 g B1g (4) + 188 39 34.4794515755 938.2335762415 Ag Ag (1) + 189 40 99.3959335298 2704.7008556811 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 3.12/ 3.32 seconds. +--executable xvscf finished with status 0 in 3.39 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482321 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114658 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366897 AO integrals were read. + 2640590 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281181 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119775 AO integrals were read. + 4892090 MO integrals (Spin case AAAA) were written to HF2AA. + 4892090 MO integrals (Spin case BBBB) were written to HF2BB. + 9768930 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122549 AO integrals were read. + 11732421 MO integrals (Spin case AAAA) were written to HF2AA. + 11732425 MO integrals (Spin case BBBB) were written to HF2BB. + 23464833 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4043529 1 95 2.0254462 4 + 2 -0.6065335 2 96 2.0381673 4 + 3 -0.7027009 3 97 2.5697757 4 + 4 -0.7027009 5 98 5.3836610 4 + 5 0.1029478 1 99 5.4119307 4 + 6 0.3417017 1 100 6.0028892 4 + 7 0.3505272 1 101 9.3152621 4 + 8 0.5755717 1 102 9.3423792 4 + 9 1.0313649 1 103 9.3559446 4 + 10 1.0605358 1 104 12.9039267 4 + 11 2.0143833 1 105 12.9475245 4 + 12 2.0333861 1 106 14.1925660 4 + 13 2.0397635 1 107 22.6388102 4 + 14 2.0514119 1 108 22.6803374 4 + 15 2.5265087 1 109 22.7011063 4 + 16 2.5829134 1 110 31.3766343 4 + 17 5.3588294 1 111 31.4248711 4 + 18 5.4013391 1 112 34.4310698 4 + 19 5.4154593 1 113 0.0777291 5 + 20 5.9454636 1 114 0.3437243 5 + 21 6.0215116 1 115 0.7814474 5 + 22 6.2779068 1 116 0.7929489 5 + 23 9.2966275 1 117 1.0909492 5 + 24 9.3305134 1 118 2.2382030 5 + 25 9.3508570 1 119 2.2705171 5 + 26 9.3576407 1 120 2.9729826 5 + 27 12.8655491 1 121 4.3798291 5 + 28 12.9312042 1 122 4.4056602 5 + 29 12.9529576 1 123 4.4185863 5 + 30 14.1301215 1 124 5.3148706 5 + 31 14.2133585 1 125 5.3738644 5 + 32 19.6709042 1 126 7.6147494 5 + 33 22.6102671 1 127 10.7079550 5 + 34 22.6621676 1 128 10.7551586 5 + 35 22.6933175 1 129 10.7787430 5 + 36 22.7037027 1 130 12.1329682 5 + 37 31.3343370 1 131 12.2111664 5 + 38 31.4067944 1 132 22.3344290 5 + 39 31.4308937 1 133 26.6712601 5 + 40 34.3778962 1 134 26.7352626 5 + 41 34.4488375 1 135 26.7672117 5 + 42 99.3780527 1 136 28.3189366 5 + 43 0.0813669 2 137 28.3971159 5 + 44 0.3596517 2 138 0.3484109 6 + 45 0.7886468 2 139 1.0539640 6 + 46 0.7943801 2 140 2.0254462 6 + 47 1.1284297 2 141 2.0381673 6 + 48 2.2585509 2 142 2.5697757 6 + 49 2.2744441 2 143 5.3836610 6 + 50 3.0329477 2 144 5.4119307 6 + 51 4.3943565 2 145 6.0028892 6 + 52 4.4137379 2 146 9.3152621 6 + 53 4.4202028 2 147 9.3423792 6 + 54 5.3519539 2 148 9.3559446 6 + 55 5.3810637 2 149 12.9039267 6 + 56 7.6899847 2 150 12.9475245 6 + 57 10.7345141 2 151 14.1925660 6 + 58 10.7698998 2 152 22.6388102 6 + 59 10.7816906 2 153 22.6803374 6 + 60 12.1819669 2 154 22.7011063 6 + 61 12.2208467 2 155 31.3766343 6 + 62 22.3977967 2 156 31.4248711 6 + 63 26.7072797 2 157 34.4310698 6 + 64 26.7552345 2 158 0.3417017 7 + 65 26.7712031 2 159 1.0313649 7 + 66 28.3678307 2 160 2.0143833 7 + 67 28.4068676 2 161 2.0333861 7 + 68 0.0777291 3 162 2.5265087 7 + 69 0.3437243 3 163 5.3588294 7 + 70 0.7814474 3 164 5.4013391 7 + 71 0.7929489 3 165 5.9454636 7 + 72 1.0909492 3 166 9.2966275 7 + 73 2.2382030 3 167 9.3305134 7 + 74 2.2705171 3 168 9.3508570 7 + 75 2.9729826 3 169 12.8655491 7 + 76 4.3798291 3 170 12.9312042 7 + 77 4.4056602 3 171 14.1301215 7 + 78 4.4185863 3 172 22.6102671 7 + 79 5.3148706 3 173 22.6621676 7 + 80 5.3738644 3 174 22.6933175 7 + 81 7.6147494 3 175 31.3343370 7 + 82 10.7079550 3 176 31.4067944 7 + 83 10.7551586 3 177 34.3778962 7 + 84 10.7787430 3 178 0.7886468 8 + 85 12.1329682 3 179 2.2585509 8 + 86 12.2111664 3 180 4.3943565 8 + 87 22.3344290 3 181 4.4137379 8 + 88 26.6712601 3 182 5.3519539 8 + 89 26.7352626 3 183 10.7345141 8 + 90 26.7672117 3 184 10.7698998 8 + 91 28.3189366 3 185 12.1819669 8 + 92 28.3971159 3 186 26.7072797 8 + 93 0.3484109 4 187 26.7552345 8 + 94 1.0539640 4 188 28.3678307 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0854923 1 95 2.0429262 4 + 2 -0.5269454 2 96 2.6410935 4 + 3 0.1099768 1 97 5.4115086 4 + 4 0.3497558 1 98 5.4307062 4 + 5 0.3541075 1 99 6.0809515 4 + 6 0.6056518 1 100 9.3315231 4 + 7 1.0879659 1 101 9.3543237 4 + 8 1.0931032 1 102 9.3658239 4 + 9 2.0237527 1 103 12.9519935 4 + 10 2.0390384 1 104 12.9802699 4 + 11 2.0442274 1 105 14.2552220 4 + 12 2.1097966 1 106 22.6689373 4 + 13 2.6387544 1 107 22.7025772 4 + 14 2.6527326 1 108 22.7195295 4 + 15 5.3950039 1 109 31.4252400 4 + 16 5.4234674 1 110 31.4580700 4 + 17 5.4331293 1 111 34.4701802 4 + 18 6.0808454 1 112 0.0500439 5 + 19 6.0813947 1 113 0.1239474 5 + 20 6.3481993 1 114 0.4176523 5 + 21 9.3160070 1 115 0.7865463 5 + 22 9.3443152 1 116 0.7956286 5 + 23 9.3615036 1 117 1.1979877 5 + 24 9.3672660 1 118 2.2716272 5 + 25 12.9276215 1 119 2.2883268 5 + 26 12.9696153 1 120 3.0891862 5 + 27 12.9838347 1 121 4.3934401 5 + 28 14.2361726 1 122 4.4147391 5 + 29 14.2620818 1 123 4.4255469 5 + 30 19.7233162 1 124 5.3878622 5 + 31 22.6460206 1 125 5.4131081 5 + 32 22.6878158 1 126 7.7183490 5 + 33 22.7131623 1 127 10.7428290 5 + 34 22.7216546 1 128 10.7785899 5 + 35 31.3968117 1 129 10.7967615 5 + 36 31.4457173 1 130 12.2214396 5 + 37 31.4621985 1 131 12.2592459 5 + 38 34.4430333 1 132 22.4022521 5 + 39 34.4794516 1 133 26.7225610 5 + 40 99.3959335 1 134 26.7700180 5 + 41 0.0821639 2 135 26.7940219 5 + 42 0.3661958 2 136 28.3925124 5 + 43 0.7921751 2 137 28.4373672 5 + 44 0.7967844 2 138 0.3528610 6 + 45 1.1461706 2 139 1.0885103 6 + 46 2.2818871 2 140 2.0326171 6 + 47 2.2904705 2 141 2.0429262 6 + 48 3.0601808 2 142 2.6410935 6 + 49 4.4053683 2 143 5.4115086 6 + 50 4.4214818 2 144 5.4307062 6 + 51 4.4269051 2 145 6.0809515 6 + 52 5.4033474 2 146 9.3315231 6 + 53 5.4163698 2 147 9.3543237 6 + 54 7.7203469 2 148 9.3658239 6 + 55 10.7628475 2 149 12.9519935 6 + 56 10.7899249 2 150 12.9802699 6 + 57 10.7990463 2 151 14.2552220 6 + 58 12.2448067 2 152 22.6689373 6 + 59 12.2640998 2 153 22.7025772 6 + 60 22.4192081 2 154 22.7195295 6 + 61 26.7491636 2 155 31.4252400 6 + 62 26.7849994 2 156 31.4580700 6 + 63 26.7970349 2 157 34.4701802 6 + 64 28.4203981 2 158 0.3497558 7 + 65 28.4430587 2 159 1.0931032 7 + 66 0.0500439 3 160 2.0237527 7 + 67 0.1239474 3 161 2.0390384 7 + 68 0.4176523 3 162 2.6527326 7 + 69 0.7865463 3 163 5.3950039 7 + 70 0.7956286 3 164 5.4234674 7 + 71 1.1979877 3 165 6.0808454 7 + 72 2.2716272 3 166 9.3160070 7 + 73 2.2883268 3 167 9.3443152 7 + 74 3.0891862 3 168 9.3615036 7 + 75 4.3934401 3 169 12.9276215 7 + 76 4.4147391 3 170 12.9696153 7 + 77 4.4255469 3 171 14.2361726 7 + 78 5.3878622 3 172 22.6460206 7 + 79 5.4131081 3 173 22.6878158 7 + 80 7.7183490 3 174 22.7131623 7 + 81 10.7428290 3 175 31.3968117 7 + 82 10.7785899 3 176 31.4457173 7 + 83 10.7967615 3 177 34.4430333 7 + 84 12.2214396 3 178 0.7921751 8 + 85 12.2592459 3 179 2.2818871 8 + 86 22.4022521 3 180 4.4053683 8 + 87 26.7225610 3 181 4.4214818 8 + 88 26.7700180 3 182 5.4033474 8 + 89 26.7940219 3 183 10.7628475 8 + 90 28.3925124 3 184 10.7899249 8 + 91 28.4373672 3 185 12.2448067 8 + 92 0.3528610 4 186 26.7491636 8 + 93 1.0885103 4 187 26.7849994 8 + 94 2.0326171 4 188 28.4203981 8 +------------------------------------------------------------------------ + -1.40435293938352 -0.606533476272358 -0.702700887046572 + -0.702700887046543 0.102947812392606 0.341701682895783 + 0.350527190401005 0.575571656352024 1.03136485947212 + 1.06053579337144 2.01438326557204 2.03338608349208 + 2.03976351889935 2.05141192117668 2.52650873192526 + 2.58291344200033 5.35882939444416 5.40133909382807 + 5.41545925468991 5.94546361574227 6.02151156801364 + 6.27790675831209 9.29662751604956 9.33051337740139 + 9.35085696116180 9.35764067636679 12.8655490794526 + 12.9312041976147 12.9529576009026 14.1301214906255 + 14.2133585474058 19.6709041714511 22.6102670878651 + 22.6621676066728 22.6933174705716 22.7037026867177 + 31.3343370339223 31.4067944002584 31.4308936509504 + 34.3778961768220 34.4488375470405 99.3780526975977 + 8.136685419527893E-002 0.359651740334077 0.788646836792096 + 0.794380074300216 1.12842965810971 2.25855092491979 + 2.27444408342266 3.03294768828809 4.39435652637643 + 4.41373787016953 4.42020280303857 5.35195392893018 + 5.38106368018551 7.68998465713138 10.7345140753117 + 10.7698998060406 10.7816905870446 12.1819668504772 + 12.2208467144621 22.3977966517745 26.7072797462852 + 26.7552344823603 26.7712031275567 28.3678306941595 + 28.4068675843865 7.772911602489420E-002 0.343724280053690 + 0.781447426861488 0.792948881986149 1.09094924757816 + 2.23820298002045 2.27051713450529 2.97298260796269 + 4.37982912439466 4.40566015573458 4.41858631928117 + 5.31487062750205 5.37386437254931 7.61474941623033 + 10.7079549931560 10.7551586246506 10.7787430416660 + 12.1329682013129 12.2111663686202 22.3344289948216 + 26.6712600681042 26.7352625947473 26.7672116798251 + 28.3189366436652 28.3971158500735 0.348410877881913 + 1.05396402372902 2.02544618876541 2.03816728668968 + 2.56977572939973 5.38366102675844 5.41193069759270 + 6.00288924010079 9.31526210248442 9.34237915676663 + 9.35594461989689 12.9039267091656 12.9475245014244 + 14.1925659801949 22.6388102250131 22.6803373502025 + 22.7011062860842 31.3766342545438 31.4248711481744 + 34.4310698262272 7.772911602486895E-002 0.343724280053823 + 0.781447426861488 0.792948881986151 1.09094924757837 + 2.23820298002052 2.27051713450530 2.97298260796426 + 4.37982912439465 4.40566015573460 4.41858631928119 + 5.31487062750217 5.37386437254929 7.61474941623037 + 10.7079549931559 10.7551586246506 10.7787430416659 + 12.1329682013130 12.2111663686199 22.3344289948367 + 26.6712600681043 26.7352625947472 26.7672116798250 + 28.3189366436651 28.3971158500736 0.348410877881950 + 1.05396402372909 2.02544618876541 2.03816728668970 + 2.56977572939983 5.38366102675848 5.41193069759273 + 6.00288924010077 9.31526210248443 9.34237915676663 + 9.35594461989687 12.9039267091656 12.9475245014244 + 14.1925659801944 22.6388102250130 22.6803373502024 + 22.7011062860842 31.3766342545437 31.4248711481744 + 34.4310698262269 0.341701682895784 1.03136485947201 + 2.01438326557206 2.03338608349210 2.52650873192516 + 5.35882939444421 5.40133909382807 5.94546361574205 + 9.29662751604955 9.33051337740143 9.35085696116182 + 12.8655490794527 12.9312041976146 14.1301214906253 + 22.6102670878648 22.6621676066726 22.6933174705715 + 31.3343370339222 31.4067944002581 34.3778961768218 + 0.788646836792084 2.25855092491981 4.39435652637640 + 4.41373787016952 5.35195392893025 10.7345140753118 + 10.7698998060407 12.1819668504773 26.7072797462852 + 26.7552344823602 28.3678306941598 + -1.08549233405222 -0.526945391083261 0.109976778879887 + 0.349755806918602 0.354107479222387 0.605651778787639 + 1.08796592424409 1.09310317976108 2.02375271245740 + 2.03903840236002 2.04422738151237 2.10979662804132 + 2.63875440945510 2.65273261490272 5.39500387484541 + 5.42346738785295 5.43312933696604 6.08084541365837 + 6.08139473142158 6.34819927263910 9.31600704679710 + 9.34431518950040 9.36150364668996 9.36726600102289 + 12.9276214935127 12.9696153408058 12.9838347456781 + 14.2361725715172 14.2620818466512 19.7233162152933 + 22.6460205518214 22.6878158377480 22.7131622602918 + 22.7216546296392 31.3968117176792 31.4457172766893 + 31.4621985088578 34.4430333417794 34.4794515754559 + 99.3959335298304 8.216387336925576E-002 0.366195762743031 + 0.792175055044342 0.796784368115576 1.14617060261767 + 2.28188711762629 2.29047050463827 3.06018081116149 + 4.40536826808667 4.42148181282642 4.42690508658110 + 5.40334744589893 5.41636976299176 7.72034687459119 + 10.7628474695157 10.7899249404941 10.7990462507884 + 12.2448066969581 12.2640998112747 22.4192081400260 + 26.7491636475978 26.7849994234430 26.7970349397840 + 28.4203981052420 28.4430587395004 5.004392351907064E-002 + 0.123947422011856 0.417652328619620 0.786546338533745 + 0.795628584814222 1.19798772725119 2.27162717741152 + 2.28832679554645 3.08918620393495 4.39344014450966 + 4.41473913729161 4.42554685708702 5.38786217321956 + 5.41310805576753 7.71834899600834 10.7428289845271 + 10.7785899398180 10.7967615202321 12.2214395812527 + 12.2592459015322 22.4022521191729 26.7225609852184 + 26.7700179869636 26.7940219023439 28.3925123614815 + 28.4373671752938 0.352861000449942 1.08851025258125 + 2.03261709513221 2.04292616771109 2.64109347007427 + 5.41150862331937 5.43070615035863 6.08095151946035 + 9.33152307850995 9.35432367064583 9.36582389223927 + 12.9519934683920 12.9802699298588 14.2552219764346 + 22.6689373481179 22.7025772499759 22.7195295207178 + 31.4252399982955 31.4580700482660 34.4701801700894 + 5.004392351906746E-002 0.123947422011866 0.417652328619757 + 0.786546338533752 0.795628584814229 1.19798772725131 + 2.27162717741157 2.28832679554646 3.08918620393600 + 4.39344014450966 4.41473913729164 4.42554685708705 + 5.38786217321966 5.41310805576758 7.71834899600798 + 10.7428289845271 10.7785899398180 10.7967615202320 + 12.2214395812529 12.2592459015321 22.4022521191818 + 26.7225609852186 26.7700179869636 26.7940219023437 + 28.3925123614815 28.4373671752940 0.352861000449951 + 1.08851025258132 2.03261709513221 2.04292616771109 + 2.64109347007437 5.41150862331940 5.43070615035865 + 6.08095151946037 9.33152307850995 9.35432367064583 + 9.36582389223924 12.9519934683919 12.9802699298588 + 14.2552219764342 22.6689373481179 22.7025772499759 + 22.7195295207178 31.4252399982955 31.4580700482660 + 34.4701801700892 0.349755806918617 1.09310317976101 + 2.02375271245743 2.03903840236004 2.65273261490271 + 5.39500387484548 5.42346738785294 6.08084541365839 + 9.31600704679708 9.34431518950042 9.36150364668999 + 12.9276214935128 12.9696153408057 14.2361725715173 + 22.6460205518211 22.6878158377477 22.7131622602917 + 31.3968117176792 31.4457172766891 34.4430333417794 + 0.792175055044348 2.28188711762632 4.40536826808666 + 4.42148181282642 5.40334744589896 10.7628474695157 + 10.7899249404941 12.2448066969582 26.7491636475979 + 26.7849994234431 28.4203981052421 + @CHECKOUT-I, Total execution time (CPU/WALL): 11.26/ 214.18 seconds. +--executable xvtran finished with status 0 in 214.24 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185470 + PPPH 1579839 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823695 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18988612 + PPPH 818409 + PPHH 9348 + PHPH 7138 + PHHH 189 + HHHH 4 + + TOTAL 19823700 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37147946 + PPPH1H 1614587 + PPPH2H 801134 + PPHH 35248 + PHPH1P 6994 + PHPH2P 22825 + PHHH1P 329 + PHHH2P 530 + HHHH 9 + + TOTAL 39629602 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812378273807 a.u. + E2(AA) = -0.034300900938 a.u. + E2(BB) = -0.004842649945 a.u. + E2(AB) = -0.130247732386 a.u. + E2(SINGLE) = -0.004421732942 a.u. + E2(TOT) = -0.169391283270 a.u. + Total MP2 energy = -74.986191290018 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01373 [ 4 2 117 47]-0.01373 [ 4 3 117 72]-0.01321 +[ 3 2 72 44]-0.01188 [ 4 2 117 44]-0.01188 [ 4 2 114 44]-0.01104 +[ 3 2 69 44]-0.01104 [ 4 2 114 47]-0.01098 [ 3 2 69 47]-0.01098 +[ 4 3 159 9] 0.01079 [ 4 3 114 72]-0.01053 [ 4 3 117 69]-0.01053 +[ 4 3 162 15] 0.01048 [ 4 3 114 69]-0.00962 [ 4 2 139 10]-0.00943 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0799198453. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 45 6]-0.00829 [ 2 1 42 6]-0.00789 [ 2 1 45 12] 0.00784 +[ 2 1 93 67] 0.00755 [ 2 1 139 113] 0.00755 [ 2 1 96 67]-0.00659 +[ 2 1 142 113]-0.00659 [ 2 1 42 12] 0.00613 [ 2 1 139 112]-0.00602 +[ 2 1 93 66]-0.00602 [ 2 1 48 12] 0.00547 [ 2 1 142 112] 0.00510 +[ 2 1 96 66] 0.00510 [ 2 1 139 114] 0.00490 [ 2 1 93 68] 0.00490 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0319773672. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02239 [ 2 2 44 42]-0.01839 [ 2 2 44 45]-0.01824 +[ 2 2 47 42]-0.01789 [ 3 2 72 45]-0.01648 [ 4 2 117 45]-0.01648 +[ 3 2 72 42]-0.01362 [ 4 2 117 42]-0.01362 [ 2 1 47 6]-0.01326 +[ 2 1 94 67] 0.01315 [ 2 1 139 113] 0.01315 [ 2 2 47 48]-0.01300 +[ 4 2 114 45]-0.01298 [ 3 2 69 45]-0.01298 [ 2 2 50 45]-0.01284 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1533335682. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 15.99/ 45.29 seconds. +--executable xintprc finished with status 0 in 45.44 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.173875920395 a.u. + The total correlation energy is -0.182479025876 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.79160433E-02. + Largest element of DIIS residual : -0.79160433E-02. + The total correlation energy is -0.184904478838 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.30812555E-02. + Largest element of DIIS residual : -0.14546147E-02. + The total correlation energy is -0.185668654712 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.11990378E-02. + Largest element of DIIS residual : -0.85805658E-03. + The total correlation energy is -0.185845147198 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.45504716E-03. + Largest element of DIIS residual : -0.30703010E-03. + The total correlation energy is -0.185866274155 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.19908644E-03. + Largest element of DIIS residual : 0.12604901E-03. + The total correlation energy is -0.185873328301 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72221598E-04. + Largest element of DIIS residual : 0.63087869E-04. + The total correlation energy is -0.185876425785 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.25874227E-04. + Largest element of DIIS residual : 0.17014525E-04. + The total correlation energy is -0.185877117561 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.96554175E-05. + Largest element of DIIS residual : -0.83911022E-05. + The total correlation energy is -0.185877648658 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.34601426E-05. + Largest element of DIIS residual : -0.22310705E-05. + The total correlation energy is -0.185877870908 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.15076196E-05. + Largest element of DIIS residual : -0.17835355E-05. + The total correlation energy is -0.185877930978 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.73317685E-06. + Largest element of DIIS residual : -0.50260544E-06. + The total correlation energy is -0.185877946033 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.40977244E-06. + Largest element of DIIS residual : 0.23781333E-06. + The total correlation energy is -0.185877951102 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.13366947E-06. + Largest element of DIIS residual : -0.12199977E-06. + The total correlation energy is -0.185877955431 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.71769305E-07. + Largest element of DIIS residual : 0.72037341E-07. + The total correlation energy is -0.185877959234 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.31427175E-07. + Largest element of DIIS residual : -0.33632631E-07. + The total correlation energy is -0.185877961722 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.19013938E-07. + Largest element of DIIS residual : 0.95501307E-08. + The total correlation energy is -0.185877962525 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.47440368E-08. + Largest element of DIIS residual : -0.36432604E-08. + The total correlation energy is -0.185877962648 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.23687429E-08. + Largest element of DIIS residual : -0.18398682E-08. + The total correlation energy is -0.185877962650 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.12714353E-08. + Largest element of DIIS residual : 0.10481367E-08. + The total correlation energy is -0.185877962631 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.47386699E-09. + Largest element of DIIS residual : -0.37949056E-09. + The total correlation energy is -0.185877962631 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.19576265E-09. + Largest element of DIIS residual : -0.15134487E-09. + The total correlation energy is -0.185877962635 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.10214186E-09. + Largest element of DIIS residual : -0.82078105E-10. + The total correlation energy is -0.185877962641 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.48309032E-10. + Largest element of DIIS residual : 0.33586242E-10. + Amplitude equations converged in 23iterations. + The total correlation energy is -0.185877962643 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01432 [ 1 16 ]-0.01371 [ 1 8 ] 0.01284 +[ 2 47 ] 0.01066 [ 2 44 ] 0.00988 [ 1 14 ]-0.00934 +[ 1 5 ]-0.00756 [ 1 21 ]-0.00617 [ 1 7 ]-0.00581 +[ 2 50 ] 0.00573 [ 4 114 ]-0.00500 [ 3 69 ]-0.00500 +[ 2 49 ]-0.00465 [ 2 43 ] 0.00402 [ 3 68 ]-0.00385 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0344835494. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01381 [ 4 2 117 47]-0.01381 [ 4 3 117 72]-0.01377 +[ 3 2 72 44]-0.01163 [ 4 2 117 44]-0.01163 [ 4 2 114 47]-0.01117 +[ 3 2 69 47]-0.01117 [ 4 3 114 72]-0.01103 [ 4 3 117 69]-0.01103 +[ 4 2 114 44]-0.01062 [ 3 2 69 44]-0.01062 [ 4 3 159 9] 0.01038 +[ 4 3 162 15] 0.01027 [ 4 3 114 69]-0.00986 [ 4 2 139 10]-0.00975 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0806689662. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 42 ]-0.02368 [ 1 6 ]-0.01717 [ 2 41 ]-0.01542 +[ 1 3 ] 0.01418 [ 1 7 ]-0.01312 [ 1 13 ] 0.01158 +[ 2 45 ]-0.01031 [ 1 5 ] 0.00630 [ 1 12 ] 0.00579 +[ 1 19 ] 0.00514 [ 2 47 ] 0.00413 [ 2 53 ]-0.00313 +[ 2 44 ] 0.00276 [ 2 54 ] 0.00219 [ 2 48 ] 0.00137 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 63 symmetry allowed elements): 0.0430294377. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 93 67] 0.00892 [ 2 1 139 113] 0.00892 [ 2 1 139 112]-0.00711 +[ 2 1 93 66]-0.00711 [ 2 1 45 6]-0.00703 [ 2 1 42 6]-0.00698 +[ 2 1 96 67]-0.00689 [ 2 1 142 113]-0.00689 [ 2 1 45 12] 0.00632 +[ 2 1 139 114] 0.00584 [ 2 1 93 68] 0.00584 [ 2 1 142 112] 0.00535 +[ 2 1 96 66] 0.00535 [ 2 1 42 12] 0.00504 [ 2 1 142 114]-0.00502 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0325851859. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02507 [ 2 2 47 42]-0.02119 [ 2 2 44 45]-0.02032 +[ 2 2 44 42]-0.02012 [ 3 2 72 45]-0.01766 [ 4 2 117 45]-0.01766 +[ 3 1 9 67]-0.01622 [ 4 1 159 67] 0.01622 [ 3 1 159 113] 0.01622 +[ 4 1 9 113] 0.01622 [ 2 1 94 67] 0.01570 [ 2 1 139 113] 0.01570 +[ 3 2 72 42]-0.01529 [ 4 2 117 42]-0.01529 [ 3 1 15 67] 0.01483 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1773433691. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.173875920395 -74.986254194202 DIIS + 1 -0.182479025876 -74.994857299683 DIIS + 2 -0.184904478838 -74.997282752645 DIIS + 3 -0.185668654712 -74.998046928518 DIIS + 4 -0.185845147198 -74.998223421005 DIIS + 5 -0.185866274155 -74.998244547962 DIIS + 6 -0.185873328301 -74.998251602107 DIIS + 7 -0.185876425785 -74.998254699591 DIIS + 8 -0.185877117561 -74.998255391368 DIIS + 9 -0.185877648658 -74.998255922465 DIIS + 10 -0.185877870908 -74.998256144715 DIIS + 11 -0.185877930978 -74.998256204784 DIIS + 12 -0.185877946033 -74.998256219840 DIIS + 13 -0.185877951102 -74.998256224909 DIIS + 14 -0.185877955431 -74.998256229238 DIIS + 15 -0.185877959234 -74.998256233041 DIIS + 16 -0.185877961722 -74.998256235529 DIIS + 17 -0.185877962525 -74.998256236331 DIIS + 18 -0.185877962648 -74.998256236454 DIIS + 19 -0.185877962650 -74.998256236457 DIIS + 20 -0.185877962631 -74.998256236437 DIIS + 21 -0.185877962631 -74.998256236438 DIIS + 22 -0.185877962635 -74.998256236442 DIIS + 23 -0.185877962643 -74.998256236450 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000030356368142 + @TRPS2-I, E4ST B 0.000009035564003 + E(CCSD) = -74.998256236450 + E(CCSD(T)) = -75.002462356366 + @CHECKOUT-I, Total execution time (CPU/WALL): 23.00/ 23.07 seconds. +--executable xvcc finished with status 0 in 23.15 seconds (walltime). + The final electronic energy is -75.002462356366237 a.u. + This computation required 357.37 seconds (walltime). +Program finished with exit code 0 at: Sat Mar 16 07:38:42 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aV6Z-FELLER_CCSDT.txt b/O/NR/CFOUR-CFOUR/FC/aV6Z-FELLER_CCSDT.txt new file mode 100644 index 0000000..00ec012 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aV6Z-FELLER_CCSDT.txt @@ -0,0 +1,1736 @@ +Starting run at: Mon Mar 25 03:01:42 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1055 + Mon Mar 25 03:01:43 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-FELLER + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.37/ 1.72 seconds. +--executable xjoda finished with status 0 in 1.78 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.550000000000000E-006 -1.260000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.311000000000000E-005 -9.770000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266700000000000E-004 -5.148000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563700000000000E-004 -2.169600000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916200000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119778000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238766000000000E-002 -7.533130000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285977000000000E-002 -1.978897000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583810000000 -4.606288000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893490000000 -0.137542160000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426110000000 -0.105119480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049107000000000E-002 0.144771430000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680700000000000E-004 0.441463360000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.365800000000000 1.057150000000000E-003 0.444681450000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.157000000000000 -9.721000000000000E-005 0.128242590000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.935000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 525.600000000000 1.666400000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.600000000000 1.433360000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 40.3400000000000 7.547620000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.1800000000000 2.859456000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.24500000000000 8.438858000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.73200000000000 0.187483420000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.22700000000000 0.297905790000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.549200000000000 0.338557550000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260930000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.11/ 0.11 SECONDS. + @TWOEL-I, 482406 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119751 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366886 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122387 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091430. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 63.40/ 63.64 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 63.54/ 63.79 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 63.84 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.24/ 0.07 seconds. +--executable xvmol2ja finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.713223770777105 0.9132481824D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.400249111794508 0.9131517011D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.485478429542169 0.2343419397D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.629451163961647 0.2335374962D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.390923257112050 0.1618898438D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.795286151591270 0.5730534016D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.812048488090227 0.8736439052D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.812324826864739 0.1301361247D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.812359659898789 0.1021676393D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.812377583909651 0.3556396298D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.812378284235606 0.1167374950D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.812378289354356 0.6469269256D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.812378289524418 0.2227295641D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.812378289532532 0.4593682915D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.812378289532177 0.4083091648D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.812378289531893 0.1273756592D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.812378289532191 0.4063363672D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.812378289532333 0.7722449591D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.812378289532333 0.6600536212D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7059355555 -563.4371510568 Ag Ag (1) + 2 2 -1.4043529642 -38.2143869387 Ag Ag (1) + 3 67 -0.7027008826 -19.1214631323 u B3u (3) + 4 113 -0.7027008826 -19.1214631323 u B1u (5) + 5 41 -0.6065334711 -16.5046148260 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 114 0.0777291157 2.1151167698 u B1u (5) + 7 68 0.0777291157 2.1151167698 u B3u (3) + 8 42 0.0813668539 2.2141046584 Au B2u (2) + 9 3 0.1029478000 2.8013520563 Ag Ag (1) + 10 159 0.3417016821 9.2981754800 g B2g (7) + 11 4 0.3417016821 9.2981754800 g Ag (1) + 12 69 0.3437242848 9.3532132975 u B3u (3) + 13 115 0.3437242848 9.3532132975 u B1u (5) + 14 139 0.3484108771 9.4807419569 g B3g (6) + 15 93 0.3484108771 9.4807419569 g B1g (4) + 16 5 0.3505271896 9.5383297483 Ag Ag (1) + 17 43 0.3596517458 9.7866215445 Au B2u (2) + 18 6 0.5755716802 15.6621016648 Ag Ag (1) + 19 70 0.7814474260 21.2642655161 u B3u (3) + 20 116 0.7814474260 21.2642655161 u B1u (5) + 21 44 0.7886468359 21.4601714202 u B2u (2) + 22 179 0.7886468359 21.4601714202 u Au (8) + 23 117 0.7929488811 21.5772360215 u B1u (5) + 24 71 0.7929488811 21.5772360215 u B3u (3) + 25 45 0.7943800735 21.6161807443 Au B2u (2) + 26 160 1.0313648608 28.0648646526 g B2g (7) + 27 7 1.0313648608 28.0648646526 g Ag (1) + 28 94 1.0539640253 28.6798191817 g B1g (4) + 29 140 1.0539640253 28.6798191817 g B3g (6) + 30 8 1.0605357947 28.8586461201 Ag Ag (1) + 31 72 1.0909492312 29.6862377989 u B3u (3) + 32 118 1.0909492312 29.6862377989 u B1u (5) + 33 46 1.1284296409 30.7061315988 Au B2u (2) + 34 9 2.0143832647 54.8141553309 g Ag (1) + 35 161 2.0143832647 54.8141553309 g B2g (7) + 36 95 2.0254461880 55.1151927775 g B1g (4) + 37 141 2.0254461880 55.1151927775 g B3g (6) + 38 10 2.0333860828 55.3312482986 g Ag (1) + 39 162 2.0333860828 55.3312482986 g B2g (7) + 40 142 2.0381672860 55.4613514529 g B3g (6) + 41 96 2.0381672860 55.4613514529 g B1g (4) + 42 11 2.0397635182 55.5047871387 Ag Ag (1) + 43 12 2.0514110055 55.8217313806 Ag Ag (1) + 44 119 2.2382029810 60.9045994427 u B1u (5) + 45 73 2.2382029810 60.9045994427 u B3u (3) + 46 47 2.2585509261 61.4582951793 u B2u (2) + 47 180 2.2585509261 61.4582951793 u Au (8) + 48 120 2.2705171359 61.7839123017 u B1u (5) + 49 74 2.2705171359 61.7839123017 u B3u (3) + 50 48 2.2744440849 61.8907700160 Au B2u (2) + 51 163 2.5265087301 68.7497977194 g B2g (7) + 52 13 2.5265087301 68.7497977194 g Ag (1) + 53 97 2.5697757277 69.9271525771 g B1g (4) + 54 143 2.5697757277 69.9271525771 g B3g (6) + 55 14 2.5829134401 70.2846479087 Ag Ag (1) + 56 121 2.9729828219 80.8989754090 u B1u (5) + 57 75 2.9729828219 80.8989754090 u B3u (3) + 58 49 3.0329479080 82.5307083581 Au B2u (2) + 59 122 4.3798291247 119.1812095387 u B1u (5) + 60 76 4.3798291247 119.1812095387 u B3u (3) + 61 50 4.3943565269 119.5765202490 B2u (2) + 62 181 4.3943565269 119.5765202490 Au (8) + 63 123 4.4056601564 119.8841076453 u B1u (5) + 64 77 4.4056601564 119.8841076453 u B3u (3) + 65 51 4.4137378709 120.1039134327 u B2u (2) + 66 182 4.4137378709 120.1039134327 u Au (8) + 67 124 4.4185863201 120.2358464421 u B1u (5) + 68 78 4.4185863201 120.2358464421 u B3u (3) + 69 52 4.4202028039 120.2798332019 Au B2u (2) + 70 79 5.3148706276 144.6249823692 u B3u (3) + 71 125 5.3148706276 144.6249823692 u B1u (5) + 72 53 5.3519539289 145.6340702974 u B2u (2) + 73 183 5.3519539289 145.6340702974 u Au (8) + 74 164 5.3588293967 145.8211612888 g B2g (7) + 75 15 5.3588293967 145.8211612888 g Ag (1) + 76 126 5.3738643724 146.2302837764 u B1u (5) + 77 80 5.3738643724 146.2302837764 u B3u (3) + 78 54 5.3810636800 146.4261868959 Au B2u (2) + 79 98 5.3836610291 146.4968643585 g B1g (4) + 80 144 5.3836610291 146.4968643585 g B3g (6) + 81 16 5.4013390962 146.9779090208 g Ag (1) + 82 165 5.4013390962 146.9779090208 g B2g (7) + 83 99 5.4119307000 147.2661212126 g B1g (4) + 84 145 5.4119307000 147.2661212126 g B3g (6) + 85 17 5.4154592571 147.3621381329 Ag Ag (1) + 86 166 5.9454636184 161.7842900108 g B2g (7) + 87 18 5.9454636184 161.7842900109 g Ag (1) + 88 100 6.0028892434 163.3469207111 g B1g (4) + 89 146 6.0028892434 163.3469207111 g B3g (6) + 90 19 6.0215115694 163.8536599622 Ag Ag (1) + 91 20 6.2779055096 170.8304937698 Ag Ag (1) + 92 81 7.6147491130 207.2078576093 u B3u (3) + 93 127 7.6147491130 207.2078576093 u B1u (5) + 94 55 7.6899843500 209.2551124883 Au B2u (2) + 95 167 9.2966275199 252.9740957704 XXXX XXXX (7) + 96 21 9.2966275199 252.9740957704 XXXX XXXX (1) + 97 101 9.3152621064 253.4811686494 XXXX XXXX (4) + 98 147 9.3152621064 253.4811686494 XXXX XXXX (6) + 99 168 9.3305133814 253.8961769410 g B2g (7) + 100 22 9.3305133814 253.8961769410 g Ag (1) + 101 102 9.3423791609 254.2190612146 g B1g (4) + 102 148 9.3423791609 254.2190612146 g B3g (6) + 103 169 9.3508569653 254.4497540017 g B2g (7) + 104 23 9.3508569653 254.4497540017 g Ag (1) + 105 103 9.3559446241 254.5881962350 g B1g (4) + 106 149 9.3559446241 254.5881962350 g B3g (6) + 107 24 9.3576406806 254.6343482781 Ag Ag (1) + 108 128 10.7079549954 291.3782688104 u B1u (5) + 109 82 10.7079549954 291.3782688104 u B3u (3) + 110 56 10.7345140774 292.1009781732 B2u (2) + 111 184 10.7345140774 292.1009781732 Au (8) + 112 83 10.7551586266 292.6627449169 u B3u (3) + 113 129 10.7551586266 292.6627449169 u B1u (5) + 114 57 10.7698998079 293.0638728530 u B2u (2) + 115 185 10.7698998079 293.0638728530 u Au (8) + 116 84 10.7787430435 293.3045095266 u B3u (3) + 117 130 10.7787430435 293.3045095266 u B1u (5) + 118 58 10.7816905889 293.3847163135 Au B2u (2) + 119 131 12.1329681992 330.1548494488 u B1u (5) + 120 85 12.1329681992 330.1548494489 u B3u (3) + 121 59 12.1819668491 331.4881704982 u B2u (2) + 122 186 12.1819668491 331.4881704982 u Au (8) + 123 132 12.2111663679 332.2827297976 u B1u (5) + 124 86 12.2111663679 332.2827297976 u B3u (3) + 125 60 12.2208467139 332.5461454056 Au B2u (2) + 126 170 12.8655490765 350.0893885714 g B2g (7) + 127 25 12.8655490765 350.0893885714 g Ag (1) + 128 104 12.9039267062 351.1336969691 g B1g (4) + 129 150 12.9039267062 351.1336969691 g B3g (6) + 130 171 12.9312041947 351.8759551668 g B2g (7) + 131 26 12.9312041947 351.8759551668 g Ag (1) + 132 151 12.9475244986 352.3200532118 g B3g (6) + 133 105 12.9475244986 352.3200532118 g B1g (4) + 134 27 12.9529575981 352.4678953651 Ag Ag (1) + 135 28 14.1301215040 384.5001537342 g Ag (1) + 136 172 14.1301215040 384.5001537342 g B2g (7) + 137 106 14.1925659938 386.1993546858 g B1g (4) + 138 152 14.1925659938 386.1993546858 g B3g (6) + 139 29 14.2133585600 386.7651491769 Ag Ag (1) + 140 30 19.6707845241 535.2692594647 Ag Ag (1) + 141 87 22.3344571974 607.7514778289 u B3u (3) + 142 133 22.3344571974 607.7514778289 u B1u (5) + 143 61 22.3978248101 609.4757982342 Au B2u (2) + 144 173 22.6102670834 615.2566463825 XXXX XXXX (7) + 145 31 22.6102670834 615.2566463825 XXXX XXXX (1) + 146 153 22.6388102205 616.0333446301 XXXX XXXX (6) + 147 107 22.6388102205 616.0333446301 XXXX XXXX (4) + 148 174 22.6621676021 616.6689312970 g B2g (7) + 149 32 22.6621676021 616.6689312970 g Ag (1) + 150 108 22.6803373457 617.1633551540 g B1g (4) + 151 154 22.6803373457 617.1633551540 g B3g (6) + 152 175 22.6933174660 617.5165621856 g B2g (7) + 153 33 22.6933174660 617.5165621856 g Ag (1) + 154 109 22.7011062815 617.7285066306 g B1g (4) + 155 155 22.7011062815 617.7285066306 g B3g (6) + 156 34 22.7037026822 617.7991582836 Ag Ag (1) + 157 134 26.6712600631 725.7618833386 u B1u (5) + 158 88 26.6712600631 725.7618833386 u B3u (3) + 159 187 26.7072797419 726.7420286277 Au (8) + 160 62 26.7072797419 726.7420286277 B2u (2) + 161 135 26.7352625908 727.5034806583 u B1u (5) + 162 89 26.7352625908 727.5034806583 u B3u (3) + 163 188 26.7552344788 728.0469433582 u Au (8) + 164 63 26.7552344788 728.0469433582 u B2u (2) + 165 90 26.7672116764 728.3728594758 u B3u (3) + 166 136 26.7672116764 728.3728594758 u B1u (5) + 167 64 26.7712031242 728.4814722921 Au B2u (2) + 168 137 28.3189366691 770.5974431840 u B1u (5) + 169 91 28.3189366691 770.5974431840 u B3u (3) + 170 65 28.3678307195 771.9279179336 u B2u (2) + 171 189 28.3678307195 771.9279179336 u Au (8) + 172 92 28.3971158754 772.7248075401 u B3u (3) + 173 138 28.3971158754 772.7248075401 u B1u (5) + 174 66 28.4068676098 772.9901657222 Au B2u (2) + 175 176 31.3343370436 852.6506588779 g B2g (7) + 176 35 31.3343370436 852.6506588780 g Ag (1) + 177 110 31.3766342649 853.8016247831 g B1g (4) + 178 156 31.3766342649 853.8016247831 g B3g (6) + 179 177 31.4067944111 854.6223240842 g B2g (7) + 180 36 31.4067944111 854.6223240842 g Ag (1) + 181 111 31.4248711592 855.1142174099 g B1g (4) + 182 157 31.4248711592 855.1142174099 g B3g (6) + 183 37 31.4308936621 855.2780980444 Ag Ag (1) + 184 178 34.3778962122 935.4701143149 g B2g (7) + 185 38 34.3778962122 935.4701143149 g Ag (1) + 186 158 34.4310698591 936.9170428078 g B3g (6) + 187 112 34.4310698591 936.9170428078 g B1g (4) + 188 39 34.4488375778 937.4005270133 Ag Ag (1) + 189 40 99.3743489717 2704.1135099952 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6329393662 -561.4508237629 Ag Ag (1) + 2 2 -1.0854923526 -29.5377485855 Ag Ag (1) + 3 41 -0.5269453854 -14.3389129124 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 67 0.0500439248 1.3617644244 u B3u (3) + 5 113 0.0500439248 1.3617644244 u B1u (5) + 6 42 0.0821638731 2.2357926528 Au B2u (2) + 7 3 0.1099767663 2.9926199516 Ag Ag (1) + 8 68 0.1239474197 3.3727807576 u B3u (3) + 9 114 0.1239474197 3.3727807576 u B1u (5) + 10 159 0.3497558063 9.5173393405 g B2g (7) + 11 4 0.3497558063 9.5173393405 g Ag (1) + 12 93 0.3528609997 9.6018359503 g B1g (4) + 13 139 0.3528609997 9.6018359503 g B3g (6) + 14 5 0.3541074784 9.6357543602 Ag Ag (1) + 15 43 0.3661957686 9.9646934595 Au B2u (2) + 16 69 0.4176523387 11.3648979176 u B3u (3) + 17 115 0.4176523387 11.3648979176 u B1u (5) + 18 6 0.6056518022 16.4806233976 Ag Ag (1) + 19 116 0.7865463375 21.4030139512 u B1u (5) + 20 70 0.7865463375 21.4030139512 u B3u (3) + 21 44 0.7921750541 21.5561791160 u B2u (2) + 22 179 0.7921750541 21.5561791160 u Au (8) + 23 117 0.7956285839 21.6501544397 u B1u (5) + 24 71 0.7956285839 21.6501544397 u B3u (3) + 25 45 0.7967843672 21.6816049026 Au B2u (2) + 26 7 1.0879659262 29.6050579431 Ag Ag (1) + 27 94 1.0885102544 29.6198698671 g B1g (4) + 28 140 1.0885102544 29.6198698671 g B3g (6) + 29 160 1.0931031815 29.7448497676 g B2g (7) + 30 8 1.0931031815 29.7448497676 g Ag (1) + 31 46 1.1461705850 31.1888872291 Au B2u (2) + 32 72 1.1979877034 32.5989027054 u B3u (3) + 33 118 1.1979877034 32.5989027054 u B1u (5) + 34 9 2.0237527115 55.0691109383 g Ag (1) + 35 161 2.0237527115 55.0691109383 g B2g (7) + 36 95 2.0326170942 55.3103230568 g B1g (4) + 37 141 2.0326170942 55.3103230568 g B3g (6) + 38 10 2.0390384015 55.4850557118 g Ag (1) + 39 162 2.0390384015 55.4850557118 g B2g (7) + 40 96 2.0429261669 55.5908471866 g B1g (4) + 41 142 2.0429261669 55.5908471866 g B3g (6) + 42 11 2.0442273808 55.6262550144 Ag Ag (1) + 43 12 2.1097956859 57.4104593058 Ag Ag (1) + 44 73 2.2716271798 61.8141181309 u B3u (3) + 45 119 2.2716271798 61.8141181309 u B1u (5) + 46 47 2.2818871198 62.0933052932 u B2u (2) + 47 180 2.2818871198 62.0933052932 u Au (8) + 48 120 2.2883267977 62.2685378359 u B1u (5) + 49 74 2.2883267977 62.2685378359 u B3u (3) + 50 48 2.2904705067 62.3268711252 Au B2u (2) + 51 13 2.6387544063 71.8041578484 Ag Ag (1) + 52 97 2.6410934681 71.8678069559 g B1g (4) + 53 143 2.6410934681 71.8678069559 g B3g (6) + 54 163 2.6527326129 72.1845241879 g B2g (7) + 55 14 2.6527326129 72.1845241879 g Ag (1) + 56 49 3.0601810343 83.2717593989 Au B2u (2) + 57 121 3.0891864271 84.0610362614 u B1u (5) + 58 75 3.0891864271 84.0610362614 u B3u (3) + 59 122 4.3934401456 119.5515842481 u B1u (5) + 60 76 4.3934401456 119.5515842481 u B3u (3) + 61 50 4.4053682693 119.8761649930 B2u (2) + 62 181 4.4053682693 119.8761649930 Au (8) + 63 77 4.4147391385 120.1311593085 u B3u (3) + 64 123 4.4147391385 120.1311593085 u B1u (5) + 65 51 4.4214818141 120.3146368383 u B2u (2) + 66 182 4.4214818141 120.3146368383 u Au (8) + 67 124 4.4255468583 120.4252523166 u B1u (5) + 68 78 4.4255468583 120.4252523166 u B3u (3) + 69 52 4.4269050878 120.4622116203 Au B2u (2) + 70 79 5.3878621709 146.6111832390 u B3u (3) + 71 125 5.3878621709 146.6111832390 u B1u (5) + 72 164 5.3950038777 146.8055189619 g B2g (7) + 73 15 5.3950038777 146.8055189619 g Ag (1) + 74 53 5.4033474441 147.0325589448 u B2u (2) + 75 183 5.4033474441 147.0325589448 u Au (8) + 76 98 5.4115086262 147.2546359989 g B1g (4) + 77 144 5.4115086262 147.2546359989 g B3g (6) + 78 126 5.4131080543 147.2981586507 u B1u (5) + 79 80 5.4131080543 147.2981586507 u B3u (3) + 80 54 5.4163697616 147.3869142195 Au B2u (2) + 81 165 5.4234673907 147.5800505246 g B2g (7) + 82 16 5.4234673907 147.5800505246 g Ag (1) + 83 145 5.4307061531 147.7770272659 g B3g (6) + 84 99 5.4307061531 147.7770272659 g B1g (4) + 85 17 5.4331293397 147.8429655255 Ag Ag (1) + 86 166 6.0808454191 165.4682160962 g B2g (7) + 87 18 6.0808454191 165.4682160962 g Ag (1) + 88 100 6.0809515246 165.4711033723 g B1g (4) + 89 146 6.0809515246 165.4711033723 g B3g (6) + 90 19 6.0813947351 165.4831637432 Ag Ag (1) + 91 20 6.3481979861 172.7432492981 Ag Ag (1) + 92 127 7.7183486761 210.0269450407 u B1u (5) + 93 81 7.7183486761 210.0269450407 u B3u (3) + 94 55 7.7203465634 210.0813103166 Au B2u (2) + 95 167 9.3160070513 253.5014396304 XXXX XXXX (7) + 96 21 9.3160070513 253.5014396304 XXXX XXXX (1) + 97 101 9.3315230830 253.9236523183 XXXX XXXX (4) + 98 147 9.3315230830 253.9236523183 XXXX XXXX (6) + 99 168 9.3443151940 254.2717433551 g B2g (7) + 100 22 9.3443151940 254.2717433551 g Ag (1) + 101 102 9.3543236752 254.5440879730 g B1g (4) + 102 148 9.3543236752 254.5440879730 g B3g (6) + 103 169 9.3615036512 254.7394650540 g B2g (7) + 104 23 9.3615036512 254.7394650540 g Ag (1) + 105 103 9.3658238968 254.8570249121 g B1g (4) + 106 149 9.3658238968 254.8570249121 g B3g (6) + 107 24 9.3672660056 254.8962666871 Ag Ag (1) + 108 128 10.7428289852 292.3272383173 u B1u (5) + 109 82 10.7428289852 292.3272383173 u B3u (3) + 110 56 10.7628474703 292.8719689906 B2u (2) + 111 184 10.7628474703 292.8719689906 Au (8) + 112 83 10.7785899407 293.3003433882 u B3u (3) + 113 129 10.7785899407 293.3003433882 u B1u (5) + 114 57 10.7899249415 293.6087844392 u B2u (2) + 115 185 10.7899249415 293.6087844392 u Au (8) + 116 130 10.7967615212 293.7948172326 u B1u (5) + 117 84 10.7967615212 293.7948172326 u B3u (3) + 118 58 10.7990462518 293.8569879121 Au B2u (2) + 119 131 12.2214395838 332.5622782144 u B1u (5) + 120 85 12.2214395838 332.5622782144 u B3u (3) + 121 59 12.2448066989 333.1981297436 u B2u (2) + 122 186 12.2448066989 333.1981297436 u Au (8) + 123 132 12.2592459032 333.5910404672 u B1u (5) + 124 86 12.2592459032 333.5910404672 u B3u (3) + 125 60 12.2640998129 333.7231220637 Au B2u (2) + 126 170 12.9276214896 351.7784648031 g B2g (7) + 127 25 12.9276214896 351.7784648031 g Ag (1) + 128 104 12.9519934647 352.4416599629 g B1g (4) + 129 150 12.9519934647 352.4416599629 g B3g (6) + 130 171 12.9696153373 352.9211754944 g B2g (7) + 131 26 12.9696153373 352.9211754944 g Ag (1) + 132 151 12.9802699265 353.2111016050 g B3g (6) + 133 105 12.9802699265 353.2111016050 g B1g (4) + 134 27 12.9838347423 353.3081051760 Ag Ag (1) + 135 28 14.2361725857 387.3859503780 g Ag (1) + 136 172 14.2361725857 387.3859503780 g B2g (7) + 137 106 14.2552219904 387.9043110337 g B1g (4) + 138 152 14.2552219904 387.9043110337 g B3g (6) + 139 29 14.2620818606 388.0909775920 Ag Ag (1) + 140 30 19.7231966715 536.6954665016 Ag Ag (1) + 141 87 22.4022802985 609.5970382379 u B3u (3) + 142 133 22.4022802985 609.5970382380 u B1u (5) + 143 61 22.4192362833 610.0584340405 Au B2u (2) + 144 173 22.6460205464 616.2295475726 XXXX XXXX (7) + 145 31 22.6460205464 616.2295475726 XXXX XXXX (1) + 146 153 22.6689373428 616.8531453060 XXXX XXXX (6) + 147 107 22.6689373428 616.8531453060 XXXX XXXX (4) + 148 174 22.6878158325 617.3668551278 g B2g (7) + 149 32 22.6878158325 617.3668551278 g Ag (1) + 150 108 22.7025772448 617.7685335774 g B1g (4) + 151 154 22.7025772448 617.7685335774 g B3g (6) + 152 175 22.7131622552 618.0565663529 g B2g (7) + 153 33 22.7131622552 618.0565663529 g Ag (1) + 154 109 22.7195295157 618.2298283183 g B1g (4) + 155 155 22.7195295157 618.2298283184 g B3g (6) + 156 34 22.7216546246 618.2876554723 Ag Ag (1) + 157 134 26.7225609832 727.1578523445 u B1u (5) + 158 88 26.7225609832 727.1578523445 u B3u (3) + 159 187 26.7491636457 727.8817475913 Au (8) + 160 62 26.7491636457 727.8817475913 B2u (2) + 161 135 26.7700179851 728.4492230166 u B1u (5) + 162 89 26.7700179851 728.4492230166 u B3u (3) + 163 188 26.7849994216 728.8568886294 u Au (8) + 164 63 26.7849994216 728.8568886294 u B2u (2) + 165 90 26.7940219005 729.1024027626 u B3u (3) + 166 136 26.7940219005 729.1024027626 u B1u (5) + 167 64 26.7970349380 729.1843916798 Au B2u (2) + 168 91 28.3925123859 772.5995402229 u B3u (3) + 169 137 28.3925123859 772.5995402229 u B1u (5) + 170 65 28.4203981298 773.3583498913 u B2u (2) + 171 189 28.4203981298 773.3583498913 u Au (8) + 172 92 28.4373672000 773.8201017661 u B3u (3) + 173 138 28.4373672000 773.8201017661 u B1u (5) + 174 66 28.4430587643 773.9749771034 Au B2u (2) + 175 176 31.3968117313 854.3506815587 g B2g (7) + 176 35 31.3968117313 854.3506815587 g Ag (1) + 177 110 31.4252400117 855.1242543961 g B1g (4) + 178 156 31.4252400117 855.1242543961 g B3g (6) + 179 177 31.4457172900 855.6814694656 g B2g (7) + 180 36 31.4457172900 855.6814694656 g Ag (1) + 181 111 31.4580700615 856.0176054667 g B1g (4) + 182 157 31.4580700615 856.0176054667 g B3g (6) + 183 37 31.4621985220 856.1299465900 Ag Ag (1) + 184 38 34.4430333645 937.2425863400 g Ag (1) + 185 178 34.4430333645 937.2425863400 g B2g (7) + 186 112 34.4701801956 937.9812891705 g B1g (4) + 187 158 34.4701801956 937.9812891705 g B3g (6) + 188 39 34.4794516018 938.2335769572 Ag Ag (1) + 189 40 99.3922297887 2704.6000717602 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 11.11/ 3.61 seconds. +--executable xvscf finished with status 0 in 3.65 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482406 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366886 AO integrals were read. + 2640587 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281178 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119751 AO integrals were read. + 4892090 MO integrals (Spin case AAAA) were written to HF2AA. + 4892090 MO integrals (Spin case BBBB) were written to HF2BB. + 9768928 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122387 AO integrals were read. + 11732415 MO integrals (Spin case AAAA) were written to HF2AA. + 11732423 MO integrals (Spin case BBBB) were written to HF2BB. + 23464827 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4043530 1 95 2.0254462 4 + 2 -0.6065335 2 96 2.0381673 4 + 3 -0.7027009 3 97 2.5697757 4 + 4 -0.7027009 5 98 5.3836610 4 + 5 0.1029478 1 99 5.4119307 4 + 6 0.3417017 1 100 6.0028892 4 + 7 0.3505272 1 101 9.3152621 4 + 8 0.5755717 1 102 9.3423792 4 + 9 1.0313649 1 103 9.3559446 4 + 10 1.0605358 1 104 12.9039267 4 + 11 2.0143833 1 105 12.9475245 4 + 12 2.0333861 1 106 14.1925660 4 + 13 2.0397635 1 107 22.6388102 4 + 14 2.0514110 1 108 22.6803373 4 + 15 2.5265087 1 109 22.7011063 4 + 16 2.5829134 1 110 31.3766343 4 + 17 5.3588294 1 111 31.4248712 4 + 18 5.4013391 1 112 34.4310699 4 + 19 5.4154593 1 113 0.0777291 5 + 20 5.9454636 1 114 0.3437243 5 + 21 6.0215116 1 115 0.7814474 5 + 22 6.2779055 1 116 0.7929489 5 + 23 9.2966275 1 117 1.0909492 5 + 24 9.3305134 1 118 2.2382030 5 + 25 9.3508570 1 119 2.2705171 5 + 26 9.3576407 1 120 2.9729828 5 + 27 12.8655491 1 121 4.3798291 5 + 28 12.9312042 1 122 4.4056602 5 + 29 12.9529576 1 123 4.4185863 5 + 30 14.1301215 1 124 5.3148706 5 + 31 14.2133586 1 125 5.3738644 5 + 32 19.6707845 1 126 7.6147491 5 + 33 22.6102671 1 127 10.7079550 5 + 34 22.6621676 1 128 10.7551586 5 + 35 22.6933175 1 129 10.7787430 5 + 36 22.7037027 1 130 12.1329682 5 + 37 31.3343370 1 131 12.2111664 5 + 38 31.4067944 1 132 22.3344572 5 + 39 31.4308937 1 133 26.6712601 5 + 40 34.3778962 1 134 26.7352626 5 + 41 34.4488376 1 135 26.7672117 5 + 42 99.3743490 1 136 28.3189367 5 + 43 0.0813669 2 137 28.3971159 5 + 44 0.3596517 2 138 0.3484109 6 + 45 0.7886468 2 139 1.0539640 6 + 46 0.7943801 2 140 2.0254462 6 + 47 1.1284296 2 141 2.0381673 6 + 48 2.2585509 2 142 2.5697757 6 + 49 2.2744441 2 143 5.3836610 6 + 50 3.0329479 2 144 5.4119307 6 + 51 4.3943565 2 145 6.0028892 6 + 52 4.4137379 2 146 9.3152621 6 + 53 4.4202028 2 147 9.3423792 6 + 54 5.3519539 2 148 9.3559446 6 + 55 5.3810637 2 149 12.9039267 6 + 56 7.6899844 2 150 12.9475245 6 + 57 10.7345141 2 151 14.1925660 6 + 58 10.7698998 2 152 22.6388102 6 + 59 10.7816906 2 153 22.6803373 6 + 60 12.1819668 2 154 22.7011063 6 + 61 12.2208467 2 155 31.3766343 6 + 62 22.3978248 2 156 31.4248712 6 + 63 26.7072797 2 157 34.4310699 6 + 64 26.7552345 2 158 0.3417017 7 + 65 26.7712031 2 159 1.0313649 7 + 66 28.3678307 2 160 2.0143833 7 + 67 28.4068676 2 161 2.0333861 7 + 68 0.0777291 3 162 2.5265087 7 + 69 0.3437243 3 163 5.3588294 7 + 70 0.7814474 3 164 5.4013391 7 + 71 0.7929489 3 165 5.9454636 7 + 72 1.0909492 3 166 9.2966275 7 + 73 2.2382030 3 167 9.3305134 7 + 74 2.2705171 3 168 9.3508570 7 + 75 2.9729828 3 169 12.8655491 7 + 76 4.3798291 3 170 12.9312042 7 + 77 4.4056602 3 171 14.1301215 7 + 78 4.4185863 3 172 22.6102671 7 + 79 5.3148706 3 173 22.6621676 7 + 80 5.3738644 3 174 22.6933175 7 + 81 7.6147491 3 175 31.3343370 7 + 82 10.7079550 3 176 31.4067944 7 + 83 10.7551586 3 177 34.3778962 7 + 84 10.7787430 3 178 0.7886468 8 + 85 12.1329682 3 179 2.2585509 8 + 86 12.2111664 3 180 4.3943565 8 + 87 22.3344572 3 181 4.4137379 8 + 88 26.6712601 3 182 5.3519539 8 + 89 26.7352626 3 183 10.7345141 8 + 90 26.7672117 3 184 10.7698998 8 + 91 28.3189367 3 185 12.1819668 8 + 92 28.3971159 3 186 26.7072797 8 + 93 0.3484109 4 187 26.7552345 8 + 94 1.0539640 4 188 28.3678307 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0854924 1 95 2.0429262 4 + 2 -0.5269454 2 96 2.6410935 4 + 3 0.1099768 1 97 5.4115086 4 + 4 0.3497558 1 98 5.4307062 4 + 5 0.3541075 1 99 6.0809515 4 + 6 0.6056518 1 100 9.3315231 4 + 7 1.0879659 1 101 9.3543237 4 + 8 1.0931032 1 102 9.3658239 4 + 9 2.0237527 1 103 12.9519935 4 + 10 2.0390384 1 104 12.9802699 4 + 11 2.0442274 1 105 14.2552220 4 + 12 2.1097957 1 106 22.6689373 4 + 13 2.6387544 1 107 22.7025772 4 + 14 2.6527326 1 108 22.7195295 4 + 15 5.3950039 1 109 31.4252400 4 + 16 5.4234674 1 110 31.4580701 4 + 17 5.4331293 1 111 34.4701802 4 + 18 6.0808454 1 112 0.0500439 5 + 19 6.0813947 1 113 0.1239474 5 + 20 6.3481980 1 114 0.4176523 5 + 21 9.3160071 1 115 0.7865463 5 + 22 9.3443152 1 116 0.7956286 5 + 23 9.3615037 1 117 1.1979877 5 + 24 9.3672660 1 118 2.2716272 5 + 25 12.9276215 1 119 2.2883268 5 + 26 12.9696153 1 120 3.0891864 5 + 27 12.9838347 1 121 4.3934401 5 + 28 14.2361726 1 122 4.4147391 5 + 29 14.2620819 1 123 4.4255469 5 + 30 19.7231967 1 124 5.3878622 5 + 31 22.6460205 1 125 5.4131081 5 + 32 22.6878158 1 126 7.7183487 5 + 33 22.7131623 1 127 10.7428290 5 + 34 22.7216546 1 128 10.7785899 5 + 35 31.3968117 1 129 10.7967615 5 + 36 31.4457173 1 130 12.2214396 5 + 37 31.4621985 1 131 12.2592459 5 + 38 34.4430334 1 132 22.4022803 5 + 39 34.4794516 1 133 26.7225610 5 + 40 99.3922298 1 134 26.7700180 5 + 41 0.0821639 2 135 26.7940219 5 + 42 0.3661958 2 136 28.3925124 5 + 43 0.7921751 2 137 28.4373672 5 + 44 0.7967844 2 138 0.3528610 6 + 45 1.1461706 2 139 1.0885103 6 + 46 2.2818871 2 140 2.0326171 6 + 47 2.2904705 2 141 2.0429262 6 + 48 3.0601810 2 142 2.6410935 6 + 49 4.4053683 2 143 5.4115086 6 + 50 4.4214818 2 144 5.4307062 6 + 51 4.4269051 2 145 6.0809515 6 + 52 5.4033474 2 146 9.3315231 6 + 53 5.4163698 2 147 9.3543237 6 + 54 7.7203466 2 148 9.3658239 6 + 55 10.7628475 2 149 12.9519935 6 + 56 10.7899249 2 150 12.9802699 6 + 57 10.7990463 2 151 14.2552220 6 + 58 12.2448067 2 152 22.6689373 6 + 59 12.2640998 2 153 22.7025772 6 + 60 22.4192363 2 154 22.7195295 6 + 61 26.7491636 2 155 31.4252400 6 + 62 26.7849994 2 156 31.4580701 6 + 63 26.7970349 2 157 34.4701802 6 + 64 28.4203981 2 158 0.3497558 7 + 65 28.4430588 2 159 1.0931032 7 + 66 0.0500439 3 160 2.0237527 7 + 67 0.1239474 3 161 2.0390384 7 + 68 0.4176523 3 162 2.6527326 7 + 69 0.7865463 3 163 5.3950039 7 + 70 0.7956286 3 164 5.4234674 7 + 71 1.1979877 3 165 6.0808454 7 + 72 2.2716272 3 166 9.3160071 7 + 73 2.2883268 3 167 9.3443152 7 + 74 3.0891864 3 168 9.3615037 7 + 75 4.3934401 3 169 12.9276215 7 + 76 4.4147391 3 170 12.9696153 7 + 77 4.4255469 3 171 14.2361726 7 + 78 5.3878622 3 172 22.6460205 7 + 79 5.4131081 3 173 22.6878158 7 + 80 7.7183487 3 174 22.7131623 7 + 81 10.7428290 3 175 31.3968117 7 + 82 10.7785899 3 176 31.4457173 7 + 83 10.7967615 3 177 34.4430334 7 + 84 12.2214396 3 178 0.7921751 8 + 85 12.2592459 3 179 2.2818871 8 + 86 22.4022803 3 180 4.4053683 8 + 87 26.7225610 3 181 4.4214818 8 + 88 26.7700180 3 182 5.4033474 8 + 89 26.7940219 3 183 10.7628475 8 + 90 28.3925124 3 184 10.7899249 8 + 91 28.4373672 3 185 12.2448067 8 + 92 0.3528610 4 186 26.7491636 8 + 93 1.0885103 4 187 26.7849994 8 + 94 2.0326171 4 188 28.4203981 8 +------------------------------------------------------------------------ + -1.40435296423330 -0.606533471063204 -0.702700882614500 + -0.702700882614476 0.102947800012787 0.341701682098224 + 0.350527189598730 0.575571680224960 1.03136486080152 + 1.06053579474196 2.01438326472190 2.03338608277504 + 2.03976351818631 2.05141100546315 2.52650873014480 + 2.58291344014177 5.35882939670160 5.40133909622533 + 5.41545925713060 5.94546361839329 6.02151156939036 + 6.27790550956870 9.29662751987782 9.33051338143322 + 9.35085696531426 9.35764068055911 12.8655490764733 + 12.9312041947409 12.9529575980720 14.1301215040083 + 14.2133585599659 19.6707845241223 22.6102670833884 + 22.6621676021446 22.6933174660144 22.7037026821512 + 31.3343370435902 31.4067944110545 31.4308936621150 + 34.3778962121733 34.4488375777817 99.3743489717329 + 8.136685393319144E-002 0.359651745765946 0.788646835949801 + 0.794380073462260 1.12842964091284 2.25855092612958 + 2.27444408489773 3.03294790804626 4.39435652687290 + 4.41373787091882 4.42020280387180 5.35195392886165 + 5.38106367998370 7.68998435001708 10.7345140774132 + 10.7698998079230 10.7816905888547 12.1819668491461 + 12.2208467139390 22.3978248101184 26.7072797418923 + 26.7552344787513 26.7712031242076 28.3678307194625 + 28.4068676097610 7.772911574309979E-002 0.343724284796532 + 0.781447426009396 0.792948881146732 1.09094923115440 + 2.23820298098838 2.27051713591570 2.97298282192367 + 4.37982912470041 4.40566015637874 4.41858632009342 + 5.31487062760721 5.37386437237793 7.61474911302360 + 10.7079549954244 10.7551586266239 10.7787430434941 + 12.1329681992153 12.2111663678824 22.3344571973834 + 26.6712600631191 26.7352625908125 26.7672116764109 + 28.3189366691306 28.3971158754116 0.348410877078424 + 1.05396402527928 2.02544618799222 2.03816728600687 + 2.56977572765146 5.38366102909959 5.41193070002278 + 6.00288924344528 9.31526210642499 9.34237916086890 + 9.35594462407927 12.9039267062428 12.9475244985827 + 14.1925659937526 22.6388102205075 22.6803373456569 + 22.7011062815199 31.3766342648736 31.4248711592476 + 34.4310698590859 7.772911574309886E-002 0.343724284796611 + 0.781447426009397 0.792948881146720 1.09094923115477 + 2.23820298098837 2.27051713591568 2.97298282192336 + 4.37982912470036 4.40566015637874 4.41858632009340 + 5.31487062760722 5.37386437237776 7.61474911302389 + 10.7079549954243 10.7551586266239 10.7787430434941 + 12.1329681992151 12.2111663678823 22.3344571973845 + 26.6712600631190 26.7352625908124 26.7672116764110 + 28.3189366691306 28.3971158754117 0.348410877078414 + 1.05396402527931 2.02544618799223 2.03816728600686 + 2.56977572765149 5.38366102909964 5.41193070002278 + 6.00288924344544 9.31526210642503 9.34237916086895 + 9.35594462407932 12.9039267062429 12.9475244985826 + 14.1925659937527 22.6388102205074 22.6803373456570 + 22.7011062815200 31.3766342648739 31.4248711592477 + 34.4310698590857 0.341701682098210 1.03136486080150 + 2.01438326472193 2.03338608277507 2.52650873014469 + 5.35882939670159 5.40133909622534 5.94546361839296 + 9.29662751987773 9.33051338143320 9.35085696531422 + 12.8655490764732 12.9312041947407 14.1301215040083 + 22.6102670833884 22.6621676021444 22.6933174660144 + 31.3343370435897 31.4067944110542 34.3778962121733 + 0.788646835949803 2.25855092612959 4.39435652687292 + 4.41373787091884 5.35195392886178 10.7345140774133 + 10.7698998079231 12.1819668491463 26.7072797418923 + 26.7552344787513 28.3678307194629 + -1.08549235264162 -0.526945385380058 0.109976766253615 + 0.349755806259480 0.354107478425355 0.605651802238847 + 1.08796592616791 1.09310318150193 2.02375271145944 + 2.03903840154635 2.04422738075303 2.10979568594125 + 2.63875440630407 2.65273261292166 5.39500387774975 + 5.42346739065675 5.43312933974214 6.08084541913426 + 6.08139473508866 6.34819798607105 9.31600705131503 + 9.34431519402790 9.36150365122575 9.36726600556172 + 12.9276214895831 12.9696153373212 12.9838347423372 + 14.2361725856977 14.2620818606391 19.7231966714929 + 22.6460205464075 22.6878158325400 22.7131622552072 + 22.7216546245959 31.3968117313262 31.4457172899764 + 31.4621985220346 34.4430333644867 34.4794516017603 + 99.3922297886620 8.216387310753842E-002 0.366195768623476 + 0.792175054061048 0.796784367184662 1.14617058495678 + 2.28188711982889 2.29047050673557 3.06018103434095 + 4.40536826925763 4.42148181405201 4.42690508782652 + 5.40334744409987 5.41636976161465 7.72034656336470 + 10.7628474703214 10.7899249414560 10.7990462518013 + 12.2448066989348 12.2640998128649 22.4192362833159 + 26.7491636456579 26.7849994215808 26.7970349379506 + 28.4203981298246 28.4430587642738 5.004392479252770E-002 + 0.123947419652822 0.417652338749062 0.786546337485499 + 0.795628583870653 1.19798770338750 2.27162717978014 + 2.28832679766863 3.08918642708249 4.39344014564449 + 4.41473913849357 4.42554685832740 5.38786217091122 + 5.41310805428377 7.71834867611635 10.7428289852128 + 10.7785899407154 10.7967615212323 12.2214395837881 + 12.2592459032144 22.4022802985410 26.7225609832296 + 26.7700179850672 26.7940219005028 28.3925123859336 + 28.4373672000114 0.352860999719447 1.08851025439179 + 2.03261709424099 2.04292616694436 2.64109346810615 + 5.41150862616175 5.43070615314156 6.08095152458535 + 9.33152308303244 9.35432367517789 9.36582389677731 + 12.9519934647246 12.9802699264822 14.2552219904289 + 22.6689373428172 22.7025772448396 22.7195295156640 + 31.4252400117270 31.4580700614702 34.4701801956356 + 5.004392479252870E-002 0.123947419652833 0.417652338749138 + 0.786546337485496 0.795628583870652 1.19798770338769 + 2.27162717978015 2.28832679766862 3.08918642708216 + 4.39344014564446 4.41473913849358 4.42554685832738 + 5.38786217091124 5.41310805428367 7.71834867611628 + 10.7428289852127 10.7785899407154 10.7967615212323 + 12.2214395837880 12.2592459032144 22.4022802985454 + 26.7225609832295 26.7700179850671 26.7940219005029 + 28.3925123859336 28.4373672000115 0.352860999719472 + 1.08851025439189 2.03261709424101 2.04292616694436 + 2.64109346810629 5.41150862616177 5.43070615314155 + 6.08095152458561 9.33152308303246 9.35432367517794 + 9.36582389677737 12.9519934647247 12.9802699264821 + 14.2552219904293 22.6689373428171 22.7025772448397 + 22.7195295156641 31.4252400117272 31.4580700614703 + 34.4701801956356 0.349755806259450 1.09310318150191 + 2.02375271145945 2.03903840154636 2.65273261292159 + 5.39500387774972 5.42346739065673 6.08084541913413 + 9.31600705131493 9.34431519402788 9.36150365122571 + 12.9276214895830 12.9696153373212 14.2361725856981 + 22.6460205464074 22.6878158325397 22.7131622552072 + 31.3968117313258 31.4457172899763 34.4430333644870 + 0.792175054061063 2.28188711982889 4.40536826925764 + 4.42148181405203 5.40334744409996 10.7628474703215 + 10.7899249414561 12.2448066989350 26.7491636456578 + 26.7849994215808 28.4203981298250 + @CHECKOUT-I, Total execution time (CPU/WALL): 59.13/ 315.38 seconds. +--executable xvtran finished with status 0 in 315.42 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185467 + PPPH 1579833 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823686 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18988616 + PPPH 818404 + PPHH 9347 + PHPH 7138 + PHHH 189 + HHHH 4 + + TOTAL 19823698 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37147935 + PPPH1H 1614589 + PPPH2H 801134 + PPHH 35248 + PHPH1P 6994 + PHPH2P 22824 + PHHH1P 329 + PHHH2P 530 + HHHH 9 + + TOTAL 39629592 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812378289532 a.u. + E2(AA) = -0.034300899735 a.u. + E2(BB) = -0.004842649913 a.u. + E2(AB) = -0.130247733189 a.u. + E2(SINGLE) = -0.004421733014 a.u. + E2(TOT) = -0.169391282837 a.u. + Total MP2 energy = -74.986191305383 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01373 [ 4 2 117 47]-0.01373 [ 4 3 117 72]-0.01321 +[ 3 2 72 44]-0.01188 [ 4 2 117 44]-0.01188 [ 4 2 114 44]-0.01104 +[ 3 2 69 44]-0.01104 [ 4 2 114 47]-0.01098 [ 3 2 69 47]-0.01098 +[ 4 3 159 9] 0.01079 [ 4 3 114 72]-0.01053 [ 4 3 117 69]-0.01053 +[ 4 3 162 15] 0.01048 [ 4 3 114 69]-0.00962 [ 4 2 139 10]-0.00943 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0799198443. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 45 6]-0.00829 [ 2 1 42 6]-0.00789 [ 2 1 45 12] 0.00784 +[ 2 1 139 113] 0.00755 [ 2 1 93 67] 0.00755 [ 2 1 96 67]-0.00659 +[ 2 1 142 113]-0.00659 [ 2 1 42 12] 0.00613 [ 2 1 139 112]-0.00602 +[ 2 1 93 66]-0.00602 [ 2 1 48 12] 0.00547 [ 2 1 142 112] 0.00510 +[ 2 1 96 66] 0.00510 [ 2 1 93 68] 0.00490 [ 2 1 139 114] 0.00490 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0319773673. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02239 [ 2 2 44 42]-0.01839 [ 2 2 44 45]-0.01824 +[ 2 2 47 42]-0.01789 [ 3 2 72 45]-0.01648 [ 4 2 117 45]-0.01648 +[ 3 2 72 42]-0.01362 [ 4 2 117 42]-0.01362 [ 2 1 47 6]-0.01326 +[ 2 1 139 113] 0.01315 [ 2 1 94 67] 0.01315 [ 2 2 47 48]-0.01300 +[ 4 2 114 45]-0.01298 [ 3 2 69 45]-0.01298 [ 2 2 50 45]-0.01284 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1533335683. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 16.89/ 82.77 seconds. +--executable xintprc finished with status 0 in 82.96 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.173875920033 a.u. + transposing abij + The total correlation energy is -0.186012572021 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72457842E-02. + Largest element of DIIS residual : -0.72457842E-02. + transposing abij + The total correlation energy is -0.188954576800 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.36271663E-02. + Largest element of DIIS residual : -0.20944297E-02. + transposing abij + The total correlation energy is -0.190077284717 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.98312972E-03. + Largest element of DIIS residual : -0.78237751E-03. + transposing abij + The total correlation energy is -0.190280445646 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.55920490E-03. + Largest element of DIIS residual : -0.33699233E-03. + transposing abij + The total correlation energy is -0.190329308761 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.23137686E-03. + Largest element of DIIS residual : -0.13464576E-03. + transposing abij + The total correlation energy is -0.190343228976 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.83662298E-04. + Largest element of DIIS residual : 0.52119858E-04. + transposing abij + The total correlation energy is -0.190350369740 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.37443984E-04. + Largest element of DIIS residual : -0.19203632E-04. + transposing abij + The total correlation energy is -0.190353466344 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.13006855E-04. + Largest element of DIIS residual : -0.82122102E-05. + transposing abij + The total correlation energy is -0.190353470266 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.70471072E-05. + Largest element of DIIS residual : -0.26345088E-05. + transposing abij + The total correlation energy is -0.190353301942 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.17598604E-05. + Largest element of DIIS residual : 0.11272945E-05. + transposing abij + The total correlation energy is -0.190353220978 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.81395011E-06. + Largest element of DIIS residual : -0.47378625E-06. + transposing abij + The total correlation energy is -0.190353237132 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.23868167E-06. + Largest element of DIIS residual : 0.19896203E-06. + transposing abij + The total correlation energy is -0.190353229686 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.85944164E-07. + Largest element of DIIS residual : -0.69925511E-07. + transposing abij + The total correlation energy is -0.190353231855 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.41384623E-07. + Largest element of DIIS residual : 0.22371818E-07. + transposing abij + The total correlation energy is -0.190353232567 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.21599619E-07. + Largest element of DIIS residual : -0.13175337E-07. + transposing abij + The total correlation energy is -0.190353233468 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.64284463E-08. + Largest element of DIIS residual : 0.49675791E-08. + transposing abij + The total correlation energy is -0.190353233939 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.33448450E-08. + Largest element of DIIS residual : -0.40523984E-08. + transposing abij + The total correlation energy is -0.190353234206 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.17938606E-08. + Largest element of DIIS residual : -0.16030936E-08. + transposing abij + The total correlation energy is -0.190353234339 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.99825413E-09. + Largest element of DIIS residual : 0.43074526E-09. + transposing abij + The total correlation energy is -0.190353234381 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.65945971E-09. + Largest element of DIIS residual : -0.22963302E-09. + transposing abij + The total correlation energy is -0.190353234398 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.30450767E-09. + Largest element of DIIS residual : -0.25648027E-09. + transposing abij + The total correlation energy is -0.190353234406 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.25543055E-09. + Largest element of DIIS residual : 0.13736648E-09. + transposing abij + The total correlation energy is -0.190353234416 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.14892759E-09. + Largest element of DIIS residual : -0.37861561E-10. + transposing abij + The total correlation energy is -0.190353234419 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.39825818E-10. + Largest element of DIIS residual : 0.24877953E-10. + Amplitude equations converged in 24iterations. + The total correlation energy is -0.190353234422 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01439 [ 1 16 ]-0.01373 [ 1 8 ] 0.01313 +[ 2 47 ] 0.01061 [ 2 44 ] 0.00990 [ 1 14 ]-0.00934 +[ 1 5 ]-0.00779 [ 1 21 ]-0.00617 [ 1 7 ]-0.00584 +[ 2 50 ] 0.00554 [ 4 114 ]-0.00478 [ 3 69 ]-0.00478 +[ 2 49 ]-0.00460 [ 2 43 ] 0.00389 [ 2 55 ] 0.00382 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0344905435. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01442 [ 4 2 117 47]-0.01442 [ 4 3 117 72]-0.01429 +[ 3 2 72 44]-0.01244 [ 4 2 117 44]-0.01244 [ 4 2 114 47]-0.01191 +[ 3 2 69 47]-0.01191 [ 4 2 114 44]-0.01184 [ 3 2 69 44]-0.01184 +[ 4 3 114 72]-0.01168 [ 4 3 117 69]-0.01168 [ 4 3 159 9] 0.01101 +[ 4 3 114 69]-0.01086 [ 4 3 162 15] 0.01050 [ 4 2 139 10]-0.01037 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0841385030. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 42 ]-0.02375 [ 1 6 ]-0.01698 [ 2 41 ]-0.01551 +[ 1 3 ] 0.01399 [ 1 7 ]-0.01309 [ 1 13 ] 0.01160 +[ 2 45 ]-0.01039 [ 1 5 ] 0.00624 [ 1 12 ] 0.00582 +[ 1 19 ] 0.00514 [ 2 47 ] 0.00416 [ 2 53 ]-0.00314 +[ 2 44 ] 0.00278 [ 2 54 ] 0.00214 [ 2 59 ] 0.00130 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 63 symmetry allowed elements): 0.0429690999. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 93 67] 0.00967 [ 2 1 139 113] 0.00967 [ 2 1 42 6]-0.00778 +[ 2 1 139 112]-0.00775 [ 2 1 93 66]-0.00775 [ 2 1 45 6]-0.00752 +[ 2 1 96 67]-0.00719 [ 2 1 142 113]-0.00719 [ 2 1 45 12] 0.00659 +[ 2 1 93 68] 0.00622 [ 2 1 139 114] 0.00622 [ 2 1 142 112] 0.00559 +[ 2 1 96 66] 0.00559 [ 2 1 138 113]-0.00537 [ 2 1 92 67]-0.00537 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0348373005. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02571 [ 2 2 47 42]-0.02211 [ 2 2 44 42]-0.02174 +[ 2 2 44 45]-0.02123 [ 3 2 72 45]-0.01833 [ 4 2 117 45]-0.01833 +[ 3 1 9 67]-0.01708 [ 4 1 159 67] 0.01708 [ 3 1 159 113] 0.01708 +[ 4 1 9 113] 0.01708 [ 2 1 94 67] 0.01667 [ 2 1 139 113] 0.01667 +[ 3 2 72 42]-0.01623 [ 4 2 117 42]-0.01623 [ 4 2 114 42]-0.01551 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1840306925. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.173875920033 -74.986254209565 DIIS + 1 -0.186012572021 -74.998390861553 DIIS + 2 -0.188954576800 -75.001332866332 DIIS + 3 -0.190077284717 -75.002455574250 DIIS + 4 -0.190280445646 -75.002658735178 DIIS + 5 -0.190329308761 -75.002707598293 DIIS + 6 -0.190343228976 -75.002721518508 DIIS + 7 -0.190350369740 -75.002728659273 DIIS + 8 -0.190353466344 -75.002731755876 DIIS + 9 -0.190353470266 -75.002731759799 DIIS + 10 -0.190353301942 -75.002731591474 DIIS + 11 -0.190353220978 -75.002731510511 DIIS + 12 -0.190353237132 -75.002731526665 DIIS + 13 -0.190353229686 -75.002731519218 DIIS + 14 -0.190353231855 -75.002731521388 DIIS + 15 -0.190353232567 -75.002731522099 DIIS + 16 -0.190353233468 -75.002731523000 DIIS + 17 -0.190353233939 -75.002731523472 DIIS + 18 -0.190353234206 -75.002731523739 DIIS + 19 -0.190353234339 -75.002731523872 DIIS + 20 -0.190353234381 -75.002731523914 DIIS + 21 -0.190353234398 -75.002731523930 DIIS + 22 -0.190353234406 -75.002731523938 DIIS + 23 -0.190353234416 -75.002731523948 DIIS + 24 -0.190353234422 -75.002731523954 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.81237828953233 a.u. + The correlation energy is -0.19035323442181 a.u. + The total energy is -75.00273152395414 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 6362.72/ 1579.88 seconds. +--executable xvcc finished with status 0 in 1579.97 seconds (walltime). + The final electronic energy is -75.002731523954139 a.u. + This computation required 2047.79 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 03:35:50 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aV6Z-FELLER_CCSDpT.txt b/O/NR/CFOUR-CFOUR/FC/aV6Z-FELLER_CCSDpT.txt new file mode 100644 index 0000000..5dc27d2 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aV6Z-FELLER_CCSDpT.txt @@ -0,0 +1,1708 @@ +Starting run at: Mon Mar 25 02:56:42 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra97 + Mon Mar 25 02:56:43 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-FELLER + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.38/ 2.42 seconds. +--executable xjoda finished with status 0 in 2.53 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.550000000000000E-006 -1.260000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.311000000000000E-005 -9.770000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266700000000000E-004 -5.148000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563700000000000E-004 -2.169600000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916200000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119778000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238766000000000E-002 -7.533130000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285977000000000E-002 -1.978897000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583810000000 -4.606288000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893490000000 -0.137542160000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426110000000 -0.105119480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049107000000000E-002 0.144771430000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680700000000000E-004 0.441463360000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.365800000000000 1.057150000000000E-003 0.444681450000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.157000000000000 -9.721000000000000E-005 0.128242590000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.935000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 525.600000000000 1.666400000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.600000000000 1.433360000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 40.3400000000000 7.547620000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.1800000000000 2.859456000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.24500000000000 8.438858000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.73200000000000 0.187483420000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.22700000000000 0.297905790000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.549200000000000 0.338557550000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260930000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.12/ 0.12 SECONDS. + @TWOEL-I, 482406 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119751 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366886 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122387 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091430. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 63.48/ 63.49 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 63.64/ 63.88 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 63.95 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 0.05 seconds. +--executable xvmol2ja finished with status 0 in 0.12 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.713223770777105 0.9132481824D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.400249111794508 0.9131517011D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.485478429542169 0.2343419397D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.629451163961647 0.2335374962D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.390923257112050 0.1618898438D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.795286151591270 0.5730534016D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.812048488090227 0.8736439052D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.812324826864739 0.1301361247D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.812359659898789 0.1021676393D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.812377583909651 0.3556396298D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.812378284235606 0.1167374950D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.812378289354356 0.6469269256D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.812378289524418 0.2227295641D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.812378289532532 0.4593682915D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.812378289532177 0.4083091648D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.812378289531893 0.1273756592D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.812378289532191 0.4063363672D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.812378289532333 0.7722449591D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.812378289532333 0.6600536212D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7059355555 -563.4371510568 Ag Ag (1) + 2 2 -1.4043529642 -38.2143869387 Ag Ag (1) + 3 67 -0.7027008826 -19.1214631323 u B3u (3) + 4 113 -0.7027008826 -19.1214631323 u B1u (5) + 5 41 -0.6065334711 -16.5046148260 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 114 0.0777291157 2.1151167698 u B1u (5) + 7 68 0.0777291157 2.1151167698 u B3u (3) + 8 42 0.0813668539 2.2141046584 Au B2u (2) + 9 3 0.1029478000 2.8013520563 Ag Ag (1) + 10 159 0.3417016821 9.2981754800 g B2g (7) + 11 4 0.3417016821 9.2981754800 g Ag (1) + 12 69 0.3437242848 9.3532132975 u B3u (3) + 13 115 0.3437242848 9.3532132975 u B1u (5) + 14 139 0.3484108771 9.4807419569 g B3g (6) + 15 93 0.3484108771 9.4807419569 g B1g (4) + 16 5 0.3505271896 9.5383297483 Ag Ag (1) + 17 43 0.3596517458 9.7866215445 Au B2u (2) + 18 6 0.5755716802 15.6621016648 Ag Ag (1) + 19 70 0.7814474260 21.2642655161 u B3u (3) + 20 116 0.7814474260 21.2642655161 u B1u (5) + 21 44 0.7886468359 21.4601714202 u B2u (2) + 22 179 0.7886468359 21.4601714202 u Au (8) + 23 117 0.7929488811 21.5772360215 u B1u (5) + 24 71 0.7929488811 21.5772360215 u B3u (3) + 25 45 0.7943800735 21.6161807443 Au B2u (2) + 26 160 1.0313648608 28.0648646526 g B2g (7) + 27 7 1.0313648608 28.0648646526 g Ag (1) + 28 94 1.0539640253 28.6798191817 g B1g (4) + 29 140 1.0539640253 28.6798191817 g B3g (6) + 30 8 1.0605357947 28.8586461201 Ag Ag (1) + 31 72 1.0909492312 29.6862377989 u B3u (3) + 32 118 1.0909492312 29.6862377989 u B1u (5) + 33 46 1.1284296409 30.7061315988 Au B2u (2) + 34 9 2.0143832647 54.8141553309 g Ag (1) + 35 161 2.0143832647 54.8141553309 g B2g (7) + 36 95 2.0254461880 55.1151927775 g B1g (4) + 37 141 2.0254461880 55.1151927775 g B3g (6) + 38 10 2.0333860828 55.3312482986 g Ag (1) + 39 162 2.0333860828 55.3312482986 g B2g (7) + 40 142 2.0381672860 55.4613514529 g B3g (6) + 41 96 2.0381672860 55.4613514529 g B1g (4) + 42 11 2.0397635182 55.5047871387 Ag Ag (1) + 43 12 2.0514110055 55.8217313806 Ag Ag (1) + 44 119 2.2382029810 60.9045994427 u B1u (5) + 45 73 2.2382029810 60.9045994427 u B3u (3) + 46 47 2.2585509261 61.4582951793 u B2u (2) + 47 180 2.2585509261 61.4582951793 u Au (8) + 48 120 2.2705171359 61.7839123017 u B1u (5) + 49 74 2.2705171359 61.7839123017 u B3u (3) + 50 48 2.2744440849 61.8907700160 Au B2u (2) + 51 163 2.5265087301 68.7497977194 g B2g (7) + 52 13 2.5265087301 68.7497977194 g Ag (1) + 53 97 2.5697757277 69.9271525771 g B1g (4) + 54 143 2.5697757277 69.9271525771 g B3g (6) + 55 14 2.5829134401 70.2846479087 Ag Ag (1) + 56 121 2.9729828219 80.8989754090 u B1u (5) + 57 75 2.9729828219 80.8989754090 u B3u (3) + 58 49 3.0329479080 82.5307083581 Au B2u (2) + 59 122 4.3798291247 119.1812095387 u B1u (5) + 60 76 4.3798291247 119.1812095387 u B3u (3) + 61 50 4.3943565269 119.5765202490 B2u (2) + 62 181 4.3943565269 119.5765202490 Au (8) + 63 123 4.4056601564 119.8841076453 u B1u (5) + 64 77 4.4056601564 119.8841076453 u B3u (3) + 65 51 4.4137378709 120.1039134327 u B2u (2) + 66 182 4.4137378709 120.1039134327 u Au (8) + 67 124 4.4185863201 120.2358464421 u B1u (5) + 68 78 4.4185863201 120.2358464421 u B3u (3) + 69 52 4.4202028039 120.2798332019 Au B2u (2) + 70 79 5.3148706276 144.6249823692 u B3u (3) + 71 125 5.3148706276 144.6249823692 u B1u (5) + 72 53 5.3519539289 145.6340702974 u B2u (2) + 73 183 5.3519539289 145.6340702974 u Au (8) + 74 164 5.3588293967 145.8211612888 g B2g (7) + 75 15 5.3588293967 145.8211612888 g Ag (1) + 76 126 5.3738643724 146.2302837764 u B1u (5) + 77 80 5.3738643724 146.2302837764 u B3u (3) + 78 54 5.3810636800 146.4261868959 Au B2u (2) + 79 98 5.3836610291 146.4968643585 g B1g (4) + 80 144 5.3836610291 146.4968643585 g B3g (6) + 81 16 5.4013390962 146.9779090208 g Ag (1) + 82 165 5.4013390962 146.9779090208 g B2g (7) + 83 99 5.4119307000 147.2661212126 g B1g (4) + 84 145 5.4119307000 147.2661212126 g B3g (6) + 85 17 5.4154592571 147.3621381329 Ag Ag (1) + 86 166 5.9454636184 161.7842900108 g B2g (7) + 87 18 5.9454636184 161.7842900109 g Ag (1) + 88 100 6.0028892434 163.3469207111 g B1g (4) + 89 146 6.0028892434 163.3469207111 g B3g (6) + 90 19 6.0215115694 163.8536599622 Ag Ag (1) + 91 20 6.2779055096 170.8304937698 Ag Ag (1) + 92 81 7.6147491130 207.2078576093 u B3u (3) + 93 127 7.6147491130 207.2078576093 u B1u (5) + 94 55 7.6899843500 209.2551124883 Au B2u (2) + 95 167 9.2966275199 252.9740957704 XXXX XXXX (7) + 96 21 9.2966275199 252.9740957704 XXXX XXXX (1) + 97 101 9.3152621064 253.4811686494 XXXX XXXX (4) + 98 147 9.3152621064 253.4811686494 XXXX XXXX (6) + 99 168 9.3305133814 253.8961769410 g B2g (7) + 100 22 9.3305133814 253.8961769410 g Ag (1) + 101 102 9.3423791609 254.2190612146 g B1g (4) + 102 148 9.3423791609 254.2190612146 g B3g (6) + 103 169 9.3508569653 254.4497540017 g B2g (7) + 104 23 9.3508569653 254.4497540017 g Ag (1) + 105 103 9.3559446241 254.5881962350 g B1g (4) + 106 149 9.3559446241 254.5881962350 g B3g (6) + 107 24 9.3576406806 254.6343482781 Ag Ag (1) + 108 128 10.7079549954 291.3782688104 u B1u (5) + 109 82 10.7079549954 291.3782688104 u B3u (3) + 110 56 10.7345140774 292.1009781732 B2u (2) + 111 184 10.7345140774 292.1009781732 Au (8) + 112 83 10.7551586266 292.6627449169 u B3u (3) + 113 129 10.7551586266 292.6627449169 u B1u (5) + 114 57 10.7698998079 293.0638728530 u B2u (2) + 115 185 10.7698998079 293.0638728530 u Au (8) + 116 84 10.7787430435 293.3045095266 u B3u (3) + 117 130 10.7787430435 293.3045095266 u B1u (5) + 118 58 10.7816905889 293.3847163135 Au B2u (2) + 119 131 12.1329681992 330.1548494488 u B1u (5) + 120 85 12.1329681992 330.1548494489 u B3u (3) + 121 59 12.1819668491 331.4881704982 u B2u (2) + 122 186 12.1819668491 331.4881704982 u Au (8) + 123 132 12.2111663679 332.2827297976 u B1u (5) + 124 86 12.2111663679 332.2827297976 u B3u (3) + 125 60 12.2208467139 332.5461454056 Au B2u (2) + 126 170 12.8655490765 350.0893885714 g B2g (7) + 127 25 12.8655490765 350.0893885714 g Ag (1) + 128 104 12.9039267062 351.1336969691 g B1g (4) + 129 150 12.9039267062 351.1336969691 g B3g (6) + 130 171 12.9312041947 351.8759551668 g B2g (7) + 131 26 12.9312041947 351.8759551668 g Ag (1) + 132 151 12.9475244986 352.3200532118 g B3g (6) + 133 105 12.9475244986 352.3200532118 g B1g (4) + 134 27 12.9529575981 352.4678953651 Ag Ag (1) + 135 28 14.1301215040 384.5001537342 g Ag (1) + 136 172 14.1301215040 384.5001537342 g B2g (7) + 137 106 14.1925659938 386.1993546858 g B1g (4) + 138 152 14.1925659938 386.1993546858 g B3g (6) + 139 29 14.2133585600 386.7651491769 Ag Ag (1) + 140 30 19.6707845241 535.2692594647 Ag Ag (1) + 141 87 22.3344571974 607.7514778289 u B3u (3) + 142 133 22.3344571974 607.7514778289 u B1u (5) + 143 61 22.3978248101 609.4757982342 Au B2u (2) + 144 173 22.6102670834 615.2566463825 XXXX XXXX (7) + 145 31 22.6102670834 615.2566463825 XXXX XXXX (1) + 146 153 22.6388102205 616.0333446301 XXXX XXXX (6) + 147 107 22.6388102205 616.0333446301 XXXX XXXX (4) + 148 174 22.6621676021 616.6689312970 g B2g (7) + 149 32 22.6621676021 616.6689312970 g Ag (1) + 150 108 22.6803373457 617.1633551540 g B1g (4) + 151 154 22.6803373457 617.1633551540 g B3g (6) + 152 175 22.6933174660 617.5165621856 g B2g (7) + 153 33 22.6933174660 617.5165621856 g Ag (1) + 154 109 22.7011062815 617.7285066306 g B1g (4) + 155 155 22.7011062815 617.7285066306 g B3g (6) + 156 34 22.7037026822 617.7991582836 Ag Ag (1) + 157 134 26.6712600631 725.7618833386 u B1u (5) + 158 88 26.6712600631 725.7618833386 u B3u (3) + 159 187 26.7072797419 726.7420286277 Au (8) + 160 62 26.7072797419 726.7420286277 B2u (2) + 161 135 26.7352625908 727.5034806583 u B1u (5) + 162 89 26.7352625908 727.5034806583 u B3u (3) + 163 188 26.7552344788 728.0469433582 u Au (8) + 164 63 26.7552344788 728.0469433582 u B2u (2) + 165 90 26.7672116764 728.3728594758 u B3u (3) + 166 136 26.7672116764 728.3728594758 u B1u (5) + 167 64 26.7712031242 728.4814722921 Au B2u (2) + 168 137 28.3189366691 770.5974431840 u B1u (5) + 169 91 28.3189366691 770.5974431840 u B3u (3) + 170 65 28.3678307195 771.9279179336 u B2u (2) + 171 189 28.3678307195 771.9279179336 u Au (8) + 172 92 28.3971158754 772.7248075401 u B3u (3) + 173 138 28.3971158754 772.7248075401 u B1u (5) + 174 66 28.4068676098 772.9901657222 Au B2u (2) + 175 176 31.3343370436 852.6506588779 g B2g (7) + 176 35 31.3343370436 852.6506588780 g Ag (1) + 177 110 31.3766342649 853.8016247831 g B1g (4) + 178 156 31.3766342649 853.8016247831 g B3g (6) + 179 177 31.4067944111 854.6223240842 g B2g (7) + 180 36 31.4067944111 854.6223240842 g Ag (1) + 181 111 31.4248711592 855.1142174099 g B1g (4) + 182 157 31.4248711592 855.1142174099 g B3g (6) + 183 37 31.4308936621 855.2780980444 Ag Ag (1) + 184 178 34.3778962122 935.4701143149 g B2g (7) + 185 38 34.3778962122 935.4701143149 g Ag (1) + 186 158 34.4310698591 936.9170428078 g B3g (6) + 187 112 34.4310698591 936.9170428078 g B1g (4) + 188 39 34.4488375778 937.4005270133 Ag Ag (1) + 189 40 99.3743489717 2704.1135099952 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6329393662 -561.4508237629 Ag Ag (1) + 2 2 -1.0854923526 -29.5377485855 Ag Ag (1) + 3 41 -0.5269453854 -14.3389129124 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 67 0.0500439248 1.3617644244 u B3u (3) + 5 113 0.0500439248 1.3617644244 u B1u (5) + 6 42 0.0821638731 2.2357926528 Au B2u (2) + 7 3 0.1099767663 2.9926199516 Ag Ag (1) + 8 68 0.1239474197 3.3727807576 u B3u (3) + 9 114 0.1239474197 3.3727807576 u B1u (5) + 10 159 0.3497558063 9.5173393405 g B2g (7) + 11 4 0.3497558063 9.5173393405 g Ag (1) + 12 93 0.3528609997 9.6018359503 g B1g (4) + 13 139 0.3528609997 9.6018359503 g B3g (6) + 14 5 0.3541074784 9.6357543602 Ag Ag (1) + 15 43 0.3661957686 9.9646934595 Au B2u (2) + 16 69 0.4176523387 11.3648979176 u B3u (3) + 17 115 0.4176523387 11.3648979176 u B1u (5) + 18 6 0.6056518022 16.4806233976 Ag Ag (1) + 19 116 0.7865463375 21.4030139512 u B1u (5) + 20 70 0.7865463375 21.4030139512 u B3u (3) + 21 44 0.7921750541 21.5561791160 u B2u (2) + 22 179 0.7921750541 21.5561791160 u Au (8) + 23 117 0.7956285839 21.6501544397 u B1u (5) + 24 71 0.7956285839 21.6501544397 u B3u (3) + 25 45 0.7967843672 21.6816049026 Au B2u (2) + 26 7 1.0879659262 29.6050579431 Ag Ag (1) + 27 94 1.0885102544 29.6198698671 g B1g (4) + 28 140 1.0885102544 29.6198698671 g B3g (6) + 29 160 1.0931031815 29.7448497676 g B2g (7) + 30 8 1.0931031815 29.7448497676 g Ag (1) + 31 46 1.1461705850 31.1888872291 Au B2u (2) + 32 72 1.1979877034 32.5989027054 u B3u (3) + 33 118 1.1979877034 32.5989027054 u B1u (5) + 34 9 2.0237527115 55.0691109383 g Ag (1) + 35 161 2.0237527115 55.0691109383 g B2g (7) + 36 95 2.0326170942 55.3103230568 g B1g (4) + 37 141 2.0326170942 55.3103230568 g B3g (6) + 38 10 2.0390384015 55.4850557118 g Ag (1) + 39 162 2.0390384015 55.4850557118 g B2g (7) + 40 96 2.0429261669 55.5908471866 g B1g (4) + 41 142 2.0429261669 55.5908471866 g B3g (6) + 42 11 2.0442273808 55.6262550144 Ag Ag (1) + 43 12 2.1097956859 57.4104593058 Ag Ag (1) + 44 73 2.2716271798 61.8141181309 u B3u (3) + 45 119 2.2716271798 61.8141181309 u B1u (5) + 46 47 2.2818871198 62.0933052932 u B2u (2) + 47 180 2.2818871198 62.0933052932 u Au (8) + 48 120 2.2883267977 62.2685378359 u B1u (5) + 49 74 2.2883267977 62.2685378359 u B3u (3) + 50 48 2.2904705067 62.3268711252 Au B2u (2) + 51 13 2.6387544063 71.8041578484 Ag Ag (1) + 52 97 2.6410934681 71.8678069559 g B1g (4) + 53 143 2.6410934681 71.8678069559 g B3g (6) + 54 163 2.6527326129 72.1845241879 g B2g (7) + 55 14 2.6527326129 72.1845241879 g Ag (1) + 56 49 3.0601810343 83.2717593989 Au B2u (2) + 57 121 3.0891864271 84.0610362614 u B1u (5) + 58 75 3.0891864271 84.0610362614 u B3u (3) + 59 122 4.3934401456 119.5515842481 u B1u (5) + 60 76 4.3934401456 119.5515842481 u B3u (3) + 61 50 4.4053682693 119.8761649930 B2u (2) + 62 181 4.4053682693 119.8761649930 Au (8) + 63 77 4.4147391385 120.1311593085 u B3u (3) + 64 123 4.4147391385 120.1311593085 u B1u (5) + 65 51 4.4214818141 120.3146368383 u B2u (2) + 66 182 4.4214818141 120.3146368383 u Au (8) + 67 124 4.4255468583 120.4252523166 u B1u (5) + 68 78 4.4255468583 120.4252523166 u B3u (3) + 69 52 4.4269050878 120.4622116203 Au B2u (2) + 70 79 5.3878621709 146.6111832390 u B3u (3) + 71 125 5.3878621709 146.6111832390 u B1u (5) + 72 164 5.3950038777 146.8055189619 g B2g (7) + 73 15 5.3950038777 146.8055189619 g Ag (1) + 74 53 5.4033474441 147.0325589448 u B2u (2) + 75 183 5.4033474441 147.0325589448 u Au (8) + 76 98 5.4115086262 147.2546359989 g B1g (4) + 77 144 5.4115086262 147.2546359989 g B3g (6) + 78 126 5.4131080543 147.2981586507 u B1u (5) + 79 80 5.4131080543 147.2981586507 u B3u (3) + 80 54 5.4163697616 147.3869142195 Au B2u (2) + 81 165 5.4234673907 147.5800505246 g B2g (7) + 82 16 5.4234673907 147.5800505246 g Ag (1) + 83 145 5.4307061531 147.7770272659 g B3g (6) + 84 99 5.4307061531 147.7770272659 g B1g (4) + 85 17 5.4331293397 147.8429655255 Ag Ag (1) + 86 166 6.0808454191 165.4682160962 g B2g (7) + 87 18 6.0808454191 165.4682160962 g Ag (1) + 88 100 6.0809515246 165.4711033723 g B1g (4) + 89 146 6.0809515246 165.4711033723 g B3g (6) + 90 19 6.0813947351 165.4831637432 Ag Ag (1) + 91 20 6.3481979861 172.7432492981 Ag Ag (1) + 92 127 7.7183486761 210.0269450407 u B1u (5) + 93 81 7.7183486761 210.0269450407 u B3u (3) + 94 55 7.7203465634 210.0813103166 Au B2u (2) + 95 167 9.3160070513 253.5014396304 XXXX XXXX (7) + 96 21 9.3160070513 253.5014396304 XXXX XXXX (1) + 97 101 9.3315230830 253.9236523183 XXXX XXXX (4) + 98 147 9.3315230830 253.9236523183 XXXX XXXX (6) + 99 168 9.3443151940 254.2717433551 g B2g (7) + 100 22 9.3443151940 254.2717433551 g Ag (1) + 101 102 9.3543236752 254.5440879730 g B1g (4) + 102 148 9.3543236752 254.5440879730 g B3g (6) + 103 169 9.3615036512 254.7394650540 g B2g (7) + 104 23 9.3615036512 254.7394650540 g Ag (1) + 105 103 9.3658238968 254.8570249121 g B1g (4) + 106 149 9.3658238968 254.8570249121 g B3g (6) + 107 24 9.3672660056 254.8962666871 Ag Ag (1) + 108 128 10.7428289852 292.3272383173 u B1u (5) + 109 82 10.7428289852 292.3272383173 u B3u (3) + 110 56 10.7628474703 292.8719689906 B2u (2) + 111 184 10.7628474703 292.8719689906 Au (8) + 112 83 10.7785899407 293.3003433882 u B3u (3) + 113 129 10.7785899407 293.3003433882 u B1u (5) + 114 57 10.7899249415 293.6087844392 u B2u (2) + 115 185 10.7899249415 293.6087844392 u Au (8) + 116 130 10.7967615212 293.7948172326 u B1u (5) + 117 84 10.7967615212 293.7948172326 u B3u (3) + 118 58 10.7990462518 293.8569879121 Au B2u (2) + 119 131 12.2214395838 332.5622782144 u B1u (5) + 120 85 12.2214395838 332.5622782144 u B3u (3) + 121 59 12.2448066989 333.1981297436 u B2u (2) + 122 186 12.2448066989 333.1981297436 u Au (8) + 123 132 12.2592459032 333.5910404672 u B1u (5) + 124 86 12.2592459032 333.5910404672 u B3u (3) + 125 60 12.2640998129 333.7231220637 Au B2u (2) + 126 170 12.9276214896 351.7784648031 g B2g (7) + 127 25 12.9276214896 351.7784648031 g Ag (1) + 128 104 12.9519934647 352.4416599629 g B1g (4) + 129 150 12.9519934647 352.4416599629 g B3g (6) + 130 171 12.9696153373 352.9211754944 g B2g (7) + 131 26 12.9696153373 352.9211754944 g Ag (1) + 132 151 12.9802699265 353.2111016050 g B3g (6) + 133 105 12.9802699265 353.2111016050 g B1g (4) + 134 27 12.9838347423 353.3081051760 Ag Ag (1) + 135 28 14.2361725857 387.3859503780 g Ag (1) + 136 172 14.2361725857 387.3859503780 g B2g (7) + 137 106 14.2552219904 387.9043110337 g B1g (4) + 138 152 14.2552219904 387.9043110337 g B3g (6) + 139 29 14.2620818606 388.0909775920 Ag Ag (1) + 140 30 19.7231966715 536.6954665016 Ag Ag (1) + 141 87 22.4022802985 609.5970382379 u B3u (3) + 142 133 22.4022802985 609.5970382380 u B1u (5) + 143 61 22.4192362833 610.0584340405 Au B2u (2) + 144 173 22.6460205464 616.2295475726 XXXX XXXX (7) + 145 31 22.6460205464 616.2295475726 XXXX XXXX (1) + 146 153 22.6689373428 616.8531453060 XXXX XXXX (6) + 147 107 22.6689373428 616.8531453060 XXXX XXXX (4) + 148 174 22.6878158325 617.3668551278 g B2g (7) + 149 32 22.6878158325 617.3668551278 g Ag (1) + 150 108 22.7025772448 617.7685335774 g B1g (4) + 151 154 22.7025772448 617.7685335774 g B3g (6) + 152 175 22.7131622552 618.0565663529 g B2g (7) + 153 33 22.7131622552 618.0565663529 g Ag (1) + 154 109 22.7195295157 618.2298283183 g B1g (4) + 155 155 22.7195295157 618.2298283184 g B3g (6) + 156 34 22.7216546246 618.2876554723 Ag Ag (1) + 157 134 26.7225609832 727.1578523445 u B1u (5) + 158 88 26.7225609832 727.1578523445 u B3u (3) + 159 187 26.7491636457 727.8817475913 Au (8) + 160 62 26.7491636457 727.8817475913 B2u (2) + 161 135 26.7700179851 728.4492230166 u B1u (5) + 162 89 26.7700179851 728.4492230166 u B3u (3) + 163 188 26.7849994216 728.8568886294 u Au (8) + 164 63 26.7849994216 728.8568886294 u B2u (2) + 165 90 26.7940219005 729.1024027626 u B3u (3) + 166 136 26.7940219005 729.1024027626 u B1u (5) + 167 64 26.7970349380 729.1843916798 Au B2u (2) + 168 91 28.3925123859 772.5995402229 u B3u (3) + 169 137 28.3925123859 772.5995402229 u B1u (5) + 170 65 28.4203981298 773.3583498913 u B2u (2) + 171 189 28.4203981298 773.3583498913 u Au (8) + 172 92 28.4373672000 773.8201017661 u B3u (3) + 173 138 28.4373672000 773.8201017661 u B1u (5) + 174 66 28.4430587643 773.9749771034 Au B2u (2) + 175 176 31.3968117313 854.3506815587 g B2g (7) + 176 35 31.3968117313 854.3506815587 g Ag (1) + 177 110 31.4252400117 855.1242543961 g B1g (4) + 178 156 31.4252400117 855.1242543961 g B3g (6) + 179 177 31.4457172900 855.6814694656 g B2g (7) + 180 36 31.4457172900 855.6814694656 g Ag (1) + 181 111 31.4580700615 856.0176054667 g B1g (4) + 182 157 31.4580700615 856.0176054667 g B3g (6) + 183 37 31.4621985220 856.1299465900 Ag Ag (1) + 184 38 34.4430333645 937.2425863400 g Ag (1) + 185 178 34.4430333645 937.2425863400 g B2g (7) + 186 112 34.4701801956 937.9812891705 g B1g (4) + 187 158 34.4701801956 937.9812891705 g B3g (6) + 188 39 34.4794516018 938.2335769572 Ag Ag (1) + 189 40 99.3922297887 2704.6000717602 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 12.24/ 3.84 seconds. +--executable xvscf finished with status 0 in 3.91 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482406 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366886 AO integrals were read. + 2640587 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281178 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119751 AO integrals were read. + 4892090 MO integrals (Spin case AAAA) were written to HF2AA. + 4892090 MO integrals (Spin case BBBB) were written to HF2BB. + 9768928 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122387 AO integrals were read. + 11732415 MO integrals (Spin case AAAA) were written to HF2AA. + 11732424 MO integrals (Spin case BBBB) were written to HF2BB. + 23464827 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4043530 1 95 2.0254462 4 + 2 -0.6065335 2 96 2.0381673 4 + 3 -0.7027009 3 97 2.5697757 4 + 4 -0.7027009 5 98 5.3836610 4 + 5 0.1029478 1 99 5.4119307 4 + 6 0.3417017 1 100 6.0028892 4 + 7 0.3505272 1 101 9.3152621 4 + 8 0.5755717 1 102 9.3423792 4 + 9 1.0313649 1 103 9.3559446 4 + 10 1.0605358 1 104 12.9039267 4 + 11 2.0143833 1 105 12.9475245 4 + 12 2.0333861 1 106 14.1925660 4 + 13 2.0397635 1 107 22.6388102 4 + 14 2.0514110 1 108 22.6803373 4 + 15 2.5265087 1 109 22.7011063 4 + 16 2.5829134 1 110 31.3766343 4 + 17 5.3588294 1 111 31.4248712 4 + 18 5.4013391 1 112 34.4310699 4 + 19 5.4154593 1 113 0.0777291 5 + 20 5.9454636 1 114 0.3437243 5 + 21 6.0215116 1 115 0.7814474 5 + 22 6.2779055 1 116 0.7929489 5 + 23 9.2966275 1 117 1.0909492 5 + 24 9.3305134 1 118 2.2382030 5 + 25 9.3508570 1 119 2.2705171 5 + 26 9.3576407 1 120 2.9729828 5 + 27 12.8655491 1 121 4.3798291 5 + 28 12.9312042 1 122 4.4056602 5 + 29 12.9529576 1 123 4.4185863 5 + 30 14.1301215 1 124 5.3148706 5 + 31 14.2133586 1 125 5.3738644 5 + 32 19.6707845 1 126 7.6147491 5 + 33 22.6102671 1 127 10.7079550 5 + 34 22.6621676 1 128 10.7551586 5 + 35 22.6933175 1 129 10.7787430 5 + 36 22.7037027 1 130 12.1329682 5 + 37 31.3343370 1 131 12.2111664 5 + 38 31.4067944 1 132 22.3344572 5 + 39 31.4308937 1 133 26.6712601 5 + 40 34.3778962 1 134 26.7352626 5 + 41 34.4488376 1 135 26.7672117 5 + 42 99.3743490 1 136 28.3189367 5 + 43 0.0813669 2 137 28.3971159 5 + 44 0.3596517 2 138 0.3484109 6 + 45 0.7886468 2 139 1.0539640 6 + 46 0.7943801 2 140 2.0254462 6 + 47 1.1284296 2 141 2.0381673 6 + 48 2.2585509 2 142 2.5697757 6 + 49 2.2744441 2 143 5.3836610 6 + 50 3.0329479 2 144 5.4119307 6 + 51 4.3943565 2 145 6.0028892 6 + 52 4.4137379 2 146 9.3152621 6 + 53 4.4202028 2 147 9.3423792 6 + 54 5.3519539 2 148 9.3559446 6 + 55 5.3810637 2 149 12.9039267 6 + 56 7.6899844 2 150 12.9475245 6 + 57 10.7345141 2 151 14.1925660 6 + 58 10.7698998 2 152 22.6388102 6 + 59 10.7816906 2 153 22.6803373 6 + 60 12.1819668 2 154 22.7011063 6 + 61 12.2208467 2 155 31.3766343 6 + 62 22.3978248 2 156 31.4248712 6 + 63 26.7072797 2 157 34.4310699 6 + 64 26.7552345 2 158 0.3417017 7 + 65 26.7712031 2 159 1.0313649 7 + 66 28.3678307 2 160 2.0143833 7 + 67 28.4068676 2 161 2.0333861 7 + 68 0.0777291 3 162 2.5265087 7 + 69 0.3437243 3 163 5.3588294 7 + 70 0.7814474 3 164 5.4013391 7 + 71 0.7929489 3 165 5.9454636 7 + 72 1.0909492 3 166 9.2966275 7 + 73 2.2382030 3 167 9.3305134 7 + 74 2.2705171 3 168 9.3508570 7 + 75 2.9729828 3 169 12.8655491 7 + 76 4.3798291 3 170 12.9312042 7 + 77 4.4056602 3 171 14.1301215 7 + 78 4.4185863 3 172 22.6102671 7 + 79 5.3148706 3 173 22.6621676 7 + 80 5.3738644 3 174 22.6933175 7 + 81 7.6147491 3 175 31.3343370 7 + 82 10.7079550 3 176 31.4067944 7 + 83 10.7551586 3 177 34.3778962 7 + 84 10.7787430 3 178 0.7886468 8 + 85 12.1329682 3 179 2.2585509 8 + 86 12.2111664 3 180 4.3943565 8 + 87 22.3344572 3 181 4.4137379 8 + 88 26.6712601 3 182 5.3519539 8 + 89 26.7352626 3 183 10.7345141 8 + 90 26.7672117 3 184 10.7698998 8 + 91 28.3189367 3 185 12.1819668 8 + 92 28.3971159 3 186 26.7072797 8 + 93 0.3484109 4 187 26.7552345 8 + 94 1.0539640 4 188 28.3678307 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0854924 1 95 2.0429262 4 + 2 -0.5269454 2 96 2.6410935 4 + 3 0.1099768 1 97 5.4115086 4 + 4 0.3497558 1 98 5.4307062 4 + 5 0.3541075 1 99 6.0809515 4 + 6 0.6056518 1 100 9.3315231 4 + 7 1.0879659 1 101 9.3543237 4 + 8 1.0931032 1 102 9.3658239 4 + 9 2.0237527 1 103 12.9519935 4 + 10 2.0390384 1 104 12.9802699 4 + 11 2.0442274 1 105 14.2552220 4 + 12 2.1097957 1 106 22.6689373 4 + 13 2.6387544 1 107 22.7025772 4 + 14 2.6527326 1 108 22.7195295 4 + 15 5.3950039 1 109 31.4252400 4 + 16 5.4234674 1 110 31.4580701 4 + 17 5.4331293 1 111 34.4701802 4 + 18 6.0808454 1 112 0.0500439 5 + 19 6.0813947 1 113 0.1239474 5 + 20 6.3481980 1 114 0.4176523 5 + 21 9.3160071 1 115 0.7865463 5 + 22 9.3443152 1 116 0.7956286 5 + 23 9.3615037 1 117 1.1979877 5 + 24 9.3672660 1 118 2.2716272 5 + 25 12.9276215 1 119 2.2883268 5 + 26 12.9696153 1 120 3.0891864 5 + 27 12.9838347 1 121 4.3934401 5 + 28 14.2361726 1 122 4.4147391 5 + 29 14.2620819 1 123 4.4255469 5 + 30 19.7231967 1 124 5.3878622 5 + 31 22.6460205 1 125 5.4131081 5 + 32 22.6878158 1 126 7.7183487 5 + 33 22.7131623 1 127 10.7428290 5 + 34 22.7216546 1 128 10.7785899 5 + 35 31.3968117 1 129 10.7967615 5 + 36 31.4457173 1 130 12.2214396 5 + 37 31.4621985 1 131 12.2592459 5 + 38 34.4430334 1 132 22.4022803 5 + 39 34.4794516 1 133 26.7225610 5 + 40 99.3922298 1 134 26.7700180 5 + 41 0.0821639 2 135 26.7940219 5 + 42 0.3661958 2 136 28.3925124 5 + 43 0.7921751 2 137 28.4373672 5 + 44 0.7967844 2 138 0.3528610 6 + 45 1.1461706 2 139 1.0885103 6 + 46 2.2818871 2 140 2.0326171 6 + 47 2.2904705 2 141 2.0429262 6 + 48 3.0601810 2 142 2.6410935 6 + 49 4.4053683 2 143 5.4115086 6 + 50 4.4214818 2 144 5.4307062 6 + 51 4.4269051 2 145 6.0809515 6 + 52 5.4033474 2 146 9.3315231 6 + 53 5.4163698 2 147 9.3543237 6 + 54 7.7203466 2 148 9.3658239 6 + 55 10.7628475 2 149 12.9519935 6 + 56 10.7899249 2 150 12.9802699 6 + 57 10.7990463 2 151 14.2552220 6 + 58 12.2448067 2 152 22.6689373 6 + 59 12.2640998 2 153 22.7025772 6 + 60 22.4192363 2 154 22.7195295 6 + 61 26.7491636 2 155 31.4252400 6 + 62 26.7849994 2 156 31.4580701 6 + 63 26.7970349 2 157 34.4701802 6 + 64 28.4203981 2 158 0.3497558 7 + 65 28.4430588 2 159 1.0931032 7 + 66 0.0500439 3 160 2.0237527 7 + 67 0.1239474 3 161 2.0390384 7 + 68 0.4176523 3 162 2.6527326 7 + 69 0.7865463 3 163 5.3950039 7 + 70 0.7956286 3 164 5.4234674 7 + 71 1.1979877 3 165 6.0808454 7 + 72 2.2716272 3 166 9.3160071 7 + 73 2.2883268 3 167 9.3443152 7 + 74 3.0891864 3 168 9.3615037 7 + 75 4.3934401 3 169 12.9276215 7 + 76 4.4147391 3 170 12.9696153 7 + 77 4.4255469 3 171 14.2361726 7 + 78 5.3878622 3 172 22.6460205 7 + 79 5.4131081 3 173 22.6878158 7 + 80 7.7183487 3 174 22.7131623 7 + 81 10.7428290 3 175 31.3968117 7 + 82 10.7785899 3 176 31.4457173 7 + 83 10.7967615 3 177 34.4430334 7 + 84 12.2214396 3 178 0.7921751 8 + 85 12.2592459 3 179 2.2818871 8 + 86 22.4022803 3 180 4.4053683 8 + 87 26.7225610 3 181 4.4214818 8 + 88 26.7700180 3 182 5.4033474 8 + 89 26.7940219 3 183 10.7628475 8 + 90 28.3925124 3 184 10.7899249 8 + 91 28.4373672 3 185 12.2448067 8 + 92 0.3528610 4 186 26.7491636 8 + 93 1.0885103 4 187 26.7849994 8 + 94 2.0326171 4 188 28.4203981 8 +------------------------------------------------------------------------ + -1.40435296423330 -0.606533471063204 -0.702700882614500 + -0.702700882614476 0.102947800012787 0.341701682098224 + 0.350527189598730 0.575571680224960 1.03136486080152 + 1.06053579474196 2.01438326472190 2.03338608277504 + 2.03976351818631 2.05141100546315 2.52650873014480 + 2.58291344014177 5.35882939670160 5.40133909622533 + 5.41545925713060 5.94546361839329 6.02151156939036 + 6.27790550956870 9.29662751987782 9.33051338143322 + 9.35085696531426 9.35764068055911 12.8655490764733 + 12.9312041947409 12.9529575980720 14.1301215040083 + 14.2133585599659 19.6707845241223 22.6102670833884 + 22.6621676021446 22.6933174660144 22.7037026821512 + 31.3343370435902 31.4067944110545 31.4308936621150 + 34.3778962121733 34.4488375777817 99.3743489717329 + 8.136685393319144E-002 0.359651745765946 0.788646835949801 + 0.794380073462260 1.12842964091284 2.25855092612958 + 2.27444408489773 3.03294790804626 4.39435652687290 + 4.41373787091882 4.42020280387180 5.35195392886165 + 5.38106367998370 7.68998435001708 10.7345140774132 + 10.7698998079230 10.7816905888547 12.1819668491461 + 12.2208467139390 22.3978248101184 26.7072797418923 + 26.7552344787513 26.7712031242076 28.3678307194625 + 28.4068676097610 7.772911574309979E-002 0.343724284796532 + 0.781447426009396 0.792948881146732 1.09094923115440 + 2.23820298098838 2.27051713591570 2.97298282192367 + 4.37982912470041 4.40566015637874 4.41858632009342 + 5.31487062760721 5.37386437237793 7.61474911302360 + 10.7079549954244 10.7551586266239 10.7787430434941 + 12.1329681992153 12.2111663678824 22.3344571973834 + 26.6712600631191 26.7352625908125 26.7672116764109 + 28.3189366691306 28.3971158754116 0.348410877078424 + 1.05396402527928 2.02544618799222 2.03816728600687 + 2.56977572765146 5.38366102909959 5.41193070002278 + 6.00288924344528 9.31526210642499 9.34237916086890 + 9.35594462407927 12.9039267062428 12.9475244985827 + 14.1925659937526 22.6388102205075 22.6803373456569 + 22.7011062815199 31.3766342648736 31.4248711592476 + 34.4310698590859 7.772911574309886E-002 0.343724284796611 + 0.781447426009397 0.792948881146720 1.09094923115477 + 2.23820298098837 2.27051713591568 2.97298282192336 + 4.37982912470036 4.40566015637874 4.41858632009340 + 5.31487062760722 5.37386437237776 7.61474911302389 + 10.7079549954243 10.7551586266239 10.7787430434941 + 12.1329681992151 12.2111663678823 22.3344571973845 + 26.6712600631190 26.7352625908124 26.7672116764110 + 28.3189366691306 28.3971158754117 0.348410877078414 + 1.05396402527931 2.02544618799223 2.03816728600686 + 2.56977572765149 5.38366102909964 5.41193070002278 + 6.00288924344544 9.31526210642503 9.34237916086895 + 9.35594462407932 12.9039267062429 12.9475244985826 + 14.1925659937527 22.6388102205074 22.6803373456570 + 22.7011062815200 31.3766342648739 31.4248711592477 + 34.4310698590857 0.341701682098210 1.03136486080150 + 2.01438326472193 2.03338608277507 2.52650873014469 + 5.35882939670159 5.40133909622534 5.94546361839296 + 9.29662751987773 9.33051338143320 9.35085696531422 + 12.8655490764732 12.9312041947407 14.1301215040083 + 22.6102670833884 22.6621676021444 22.6933174660144 + 31.3343370435897 31.4067944110542 34.3778962121733 + 0.788646835949803 2.25855092612959 4.39435652687292 + 4.41373787091884 5.35195392886178 10.7345140774133 + 10.7698998079231 12.1819668491463 26.7072797418923 + 26.7552344787513 28.3678307194629 + -1.08549235264162 -0.526945385380058 0.109976766253615 + 0.349755806259480 0.354107478425355 0.605651802238847 + 1.08796592616791 1.09310318150193 2.02375271145944 + 2.03903840154635 2.04422738075303 2.10979568594125 + 2.63875440630407 2.65273261292166 5.39500387774975 + 5.42346739065675 5.43312933974214 6.08084541913426 + 6.08139473508866 6.34819798607105 9.31600705131503 + 9.34431519402790 9.36150365122575 9.36726600556172 + 12.9276214895831 12.9696153373212 12.9838347423372 + 14.2361725856977 14.2620818606391 19.7231966714929 + 22.6460205464075 22.6878158325400 22.7131622552072 + 22.7216546245959 31.3968117313262 31.4457172899764 + 31.4621985220346 34.4430333644867 34.4794516017603 + 99.3922297886620 8.216387310753842E-002 0.366195768623476 + 0.792175054061048 0.796784367184662 1.14617058495678 + 2.28188711982889 2.29047050673557 3.06018103434095 + 4.40536826925763 4.42148181405201 4.42690508782652 + 5.40334744409987 5.41636976161465 7.72034656336470 + 10.7628474703214 10.7899249414560 10.7990462518013 + 12.2448066989348 12.2640998128649 22.4192362833159 + 26.7491636456579 26.7849994215808 26.7970349379506 + 28.4203981298246 28.4430587642738 5.004392479252770E-002 + 0.123947419652822 0.417652338749062 0.786546337485499 + 0.795628583870653 1.19798770338750 2.27162717978014 + 2.28832679766863 3.08918642708249 4.39344014564449 + 4.41473913849357 4.42554685832740 5.38786217091122 + 5.41310805428377 7.71834867611635 10.7428289852128 + 10.7785899407154 10.7967615212323 12.2214395837881 + 12.2592459032144 22.4022802985410 26.7225609832296 + 26.7700179850672 26.7940219005028 28.3925123859336 + 28.4373672000114 0.352860999719447 1.08851025439179 + 2.03261709424099 2.04292616694436 2.64109346810615 + 5.41150862616175 5.43070615314156 6.08095152458535 + 9.33152308303244 9.35432367517789 9.36582389677731 + 12.9519934647246 12.9802699264822 14.2552219904289 + 22.6689373428172 22.7025772448396 22.7195295156640 + 31.4252400117270 31.4580700614702 34.4701801956356 + 5.004392479252870E-002 0.123947419652833 0.417652338749138 + 0.786546337485496 0.795628583870652 1.19798770338769 + 2.27162717978015 2.28832679766862 3.08918642708216 + 4.39344014564446 4.41473913849358 4.42554685832738 + 5.38786217091124 5.41310805428367 7.71834867611628 + 10.7428289852127 10.7785899407154 10.7967615212323 + 12.2214395837880 12.2592459032144 22.4022802985454 + 26.7225609832295 26.7700179850671 26.7940219005029 + 28.3925123859336 28.4373672000115 0.352860999719472 + 1.08851025439189 2.03261709424101 2.04292616694436 + 2.64109346810629 5.41150862616177 5.43070615314155 + 6.08095152458561 9.33152308303246 9.35432367517794 + 9.36582389677737 12.9519934647247 12.9802699264821 + 14.2552219904293 22.6689373428171 22.7025772448397 + 22.7195295156641 31.4252400117272 31.4580700614703 + 34.4701801956356 0.349755806259450 1.09310318150191 + 2.02375271145945 2.03903840154636 2.65273261292159 + 5.39500387774972 5.42346739065673 6.08084541913413 + 9.31600705131493 9.34431519402788 9.36150365122571 + 12.9276214895830 12.9696153373212 14.2361725856981 + 22.6460205464074 22.6878158325397 22.7131622552072 + 31.3968117313258 31.4457172899763 34.4430333644870 + 0.792175054061063 2.28188711982889 4.40536826925764 + 4.42148181405203 5.40334744409996 10.7628474703215 + 10.7899249414561 12.2448066989350 26.7491636456578 + 26.7849994215808 28.4203981298250 + @CHECKOUT-I, Total execution time (CPU/WALL): 48.60/ 348.03 seconds. +--executable xvtran finished with status 0 in 348.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185467 + PPPH 1579833 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823686 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18988617 + PPPH 818404 + PPHH 9347 + PHPH 7138 + PHHH 189 + HHHH 4 + + TOTAL 19823699 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37147935 + PPPH1H 1614589 + PPPH2H 801134 + PPHH 35248 + PHPH1P 6994 + PHPH2P 22824 + PHHH1P 329 + PHHH2P 530 + HHHH 9 + + TOTAL 39629592 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812378289532 a.u. + E2(AA) = -0.034300899735 a.u. + E2(BB) = -0.004842649913 a.u. + E2(AB) = -0.130247733189 a.u. + E2(SINGLE) = -0.004421733014 a.u. + E2(TOT) = -0.169391282837 a.u. + Total MP2 energy = -74.986191305383 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01373 [ 4 2 117 47]-0.01373 [ 4 3 117 72]-0.01321 +[ 3 2 72 44]-0.01188 [ 4 2 117 44]-0.01188 [ 4 2 114 44]-0.01104 +[ 3 2 69 44]-0.01104 [ 4 2 114 47]-0.01098 [ 3 2 69 47]-0.01098 +[ 4 3 159 9] 0.01079 [ 4 3 114 72]-0.01053 [ 4 3 117 69]-0.01053 +[ 4 3 162 15] 0.01048 [ 4 3 114 69]-0.00962 [ 4 2 139 10]-0.00943 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0799198443. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 45 6]-0.00829 [ 2 1 42 6]-0.00789 [ 2 1 45 12] 0.00784 +[ 2 1 139 113] 0.00755 [ 2 1 93 67] 0.00755 [ 2 1 96 67]-0.00659 +[ 2 1 142 113]-0.00659 [ 2 1 42 12] 0.00613 [ 2 1 139 112]-0.00602 +[ 2 1 93 66]-0.00602 [ 2 1 48 12] 0.00547 [ 2 1 142 112] 0.00510 +[ 2 1 96 66] 0.00510 [ 2 1 93 68] 0.00490 [ 2 1 139 114] 0.00490 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0319773673. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02239 [ 2 2 44 42]-0.01839 [ 2 2 44 45]-0.01824 +[ 2 2 47 42]-0.01789 [ 3 2 72 45]-0.01648 [ 4 2 117 45]-0.01648 +[ 3 2 72 42]-0.01362 [ 4 2 117 42]-0.01362 [ 2 1 47 6]-0.01326 +[ 2 1 139 113] 0.01315 [ 2 1 94 67] 0.01315 [ 2 2 47 48]-0.01300 +[ 4 2 114 45]-0.01298 [ 3 2 69 45]-0.01298 [ 2 2 50 45]-0.01284 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1533335683. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 15.26/ 35.71 seconds. +--executable xintprc finished with status 0 in 35.86 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.173875920033 a.u. + The total correlation energy is -0.182479025652 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.79160431E-02. + Largest element of DIIS residual : -0.79160431E-02. + The total correlation energy is -0.184904478645 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.30812555E-02. + Largest element of DIIS residual : -0.14546147E-02. + The total correlation energy is -0.185668654539 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.11990378E-02. + Largest element of DIIS residual : -0.85805660E-03. + The total correlation energy is -0.185845147022 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.45504717E-03. + Largest element of DIIS residual : -0.30703010E-03. + The total correlation energy is -0.185866273979 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.19908644E-03. + Largest element of DIIS residual : 0.12604901E-03. + The total correlation energy is -0.185873328125 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72221600E-04. + Largest element of DIIS residual : 0.63087869E-04. + The total correlation energy is -0.185876425609 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.25874228E-04. + Largest element of DIIS residual : 0.17014525E-04. + The total correlation energy is -0.185877117386 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.96554180E-05. + Largest element of DIIS residual : -0.83911025E-05. + The total correlation energy is -0.185877648483 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.34601427E-05. + Largest element of DIIS residual : -0.22310706E-05. + The total correlation energy is -0.185877870733 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.15076196E-05. + Largest element of DIIS residual : -0.17835356E-05. + The total correlation energy is -0.185877930802 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.73317686E-06. + Largest element of DIIS residual : -0.50260545E-06. + The total correlation energy is -0.185877945857 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.40977245E-06. + Largest element of DIIS residual : 0.23781333E-06. + The total correlation energy is -0.185877950927 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.13366948E-06. + Largest element of DIIS residual : -0.12199977E-06. + The total correlation energy is -0.185877955256 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.71769309E-07. + Largest element of DIIS residual : 0.72037343E-07. + The total correlation energy is -0.185877959059 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.31427178E-07. + Largest element of DIIS residual : -0.33632634E-07. + The total correlation energy is -0.185877961547 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.19013939E-07. + Largest element of DIIS residual : 0.95501317E-08. + The total correlation energy is -0.185877962349 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.47440372E-08. + Largest element of DIIS residual : -0.36432607E-08. + The total correlation energy is -0.185877962472 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.23687432E-08. + Largest element of DIIS residual : -0.18398684E-08. + The total correlation energy is -0.185877962475 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.12714354E-08. + Largest element of DIIS residual : 0.10481368E-08. + The total correlation energy is -0.185877962455 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.47386703E-09. + Largest element of DIIS residual : -0.37949060E-09. + The total correlation energy is -0.185877962456 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.19576268E-09. + Largest element of DIIS residual : -0.15134490E-09. + The total correlation energy is -0.185877962459 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.10214187E-09. + Largest element of DIIS residual : -0.82078119E-10. + The total correlation energy is -0.185877962465 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.48309032E-10. + Largest element of DIIS residual : 0.33586232E-10. + Amplitude equations converged in 23iterations. + The total correlation energy is -0.185877962468 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01432 [ 1 16 ]-0.01371 [ 1 8 ] 0.01284 +[ 2 47 ] 0.01066 [ 2 44 ] 0.00988 [ 1 14 ]-0.00934 +[ 1 5 ]-0.00756 [ 1 21 ]-0.00617 [ 1 7 ]-0.00581 +[ 2 50 ] 0.00573 [ 4 114 ]-0.00500 [ 3 69 ]-0.00500 +[ 2 49 ]-0.00465 [ 2 43 ] 0.00402 [ 3 68 ]-0.00385 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0344835497. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01381 [ 4 2 117 47]-0.01381 [ 4 3 117 72]-0.01377 +[ 3 2 72 44]-0.01163 [ 4 2 117 44]-0.01163 [ 4 2 114 47]-0.01117 +[ 3 2 69 47]-0.01117 [ 4 3 114 72]-0.01103 [ 4 3 117 69]-0.01103 +[ 4 2 114 44]-0.01062 [ 3 2 69 44]-0.01062 [ 4 3 159 9] 0.01038 +[ 4 3 162 15] 0.01027 [ 4 3 114 69]-0.00986 [ 4 2 139 10]-0.00975 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0806689653. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 42 ]-0.02368 [ 1 6 ]-0.01717 [ 2 41 ]-0.01542 +[ 1 3 ] 0.01418 [ 1 7 ]-0.01312 [ 1 13 ] 0.01158 +[ 2 45 ]-0.01031 [ 1 5 ] 0.00630 [ 1 12 ] 0.00579 +[ 1 19 ] 0.00514 [ 2 47 ] 0.00413 [ 2 53 ]-0.00313 +[ 2 44 ] 0.00276 [ 2 54 ] 0.00219 [ 2 48 ] 0.00137 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 63 symmetry allowed elements): 0.0430294381. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 139 113] 0.00892 [ 2 1 93 67] 0.00892 [ 2 1 139 112]-0.00711 +[ 2 1 93 66]-0.00711 [ 2 1 45 6]-0.00703 [ 2 1 42 6]-0.00698 +[ 2 1 96 67]-0.00689 [ 2 1 142 113]-0.00689 [ 2 1 45 12] 0.00632 +[ 2 1 93 68] 0.00584 [ 2 1 139 114] 0.00584 [ 2 1 142 112] 0.00535 +[ 2 1 96 66] 0.00535 [ 2 1 42 12] 0.00504 [ 2 1 96 68]-0.00502 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0325851860. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02507 [ 2 2 47 42]-0.02119 [ 2 2 44 45]-0.02032 +[ 2 2 44 42]-0.02012 [ 3 2 72 45]-0.01766 [ 4 2 117 45]-0.01766 +[ 3 1 9 67]-0.01622 [ 4 1 159 67] 0.01622 [ 3 1 159 113] 0.01622 +[ 4 1 9 113] 0.01622 [ 2 1 94 67] 0.01570 [ 2 1 139 113] 0.01570 +[ 3 2 72 42]-0.01529 [ 4 2 117 42]-0.01529 [ 4 1 15 113]-0.01483 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1773433696. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.173875920033 -74.986254209565 DIIS + 1 -0.182479025652 -74.994857315184 DIIS + 2 -0.184904478645 -74.997282768177 DIIS + 3 -0.185668654539 -74.998046944072 DIIS + 4 -0.185845147022 -74.998223436555 DIIS + 5 -0.185866273979 -74.998244563511 DIIS + 6 -0.185873328125 -74.998251617658 DIIS + 7 -0.185876425609 -74.998254715142 DIIS + 8 -0.185877117386 -74.998255406918 DIIS + 9 -0.185877648483 -74.998255938015 DIIS + 10 -0.185877870733 -74.998256160265 DIIS + 11 -0.185877930802 -74.998256220335 DIIS + 12 -0.185877945857 -74.998256235390 DIIS + 13 -0.185877950927 -74.998256240459 DIIS + 14 -0.185877955256 -74.998256244788 DIIS + 15 -0.185877959059 -74.998256248591 DIIS + 16 -0.185877961547 -74.998256251079 DIIS + 17 -0.185877962349 -74.998256251882 DIIS + 18 -0.185877962472 -74.998256252005 DIIS + 19 -0.185877962475 -74.998256252007 DIIS + 20 -0.185877962455 -74.998256251988 DIIS + 21 -0.185877962456 -74.998256251988 DIIS + 22 -0.185877962459 -74.998256251992 DIIS + 23 -0.185877962468 -74.998256252000 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000030356367955 + @TRPS2-I, E4ST B 0.000009035563650 + E(CCSD) = -74.998256252000 + E(CCSD(T)) = -75.002462371903 + @CHECKOUT-I, Total execution time (CPU/WALL): 94.87/ 24.91 seconds. +--executable xvcc finished with status 0 in 25.01 seconds (walltime). + The final electronic energy is -75.002462371903434 a.u. + This computation required 479.55 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 03:04:42 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aV6Z-MOLP_CCSDT.txt b/O/NR/CFOUR-CFOUR/FC/aV6Z-MOLP_CCSDT.txt new file mode 100644 index 0000000..81a7972 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aV6Z-MOLP_CCSDT.txt @@ -0,0 +1,1736 @@ +Starting run at: Mon Mar 25 02:46:58 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1055 + Mon Mar 25 02:47:00 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-MOLP + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.31/ 2.27 seconds. +--executable xjoda finished with status 0 in 2.40 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.550000000000000E-006 -1.260000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.311000000000000E-005 -9.770000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266700000000000E-004 -5.148000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563700000000000E-004 -2.169600000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916200000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119778000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238766000000000E-002 -7.533130000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285977000000000E-002 -1.978897000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583810000000 -4.606288000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893490000000 -0.137542160000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426110000000 -0.105119480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049107000000000E-002 0.144771430000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680700000000000E-004 0.441463360000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.365800000000000 1.057150000000000E-003 0.444681450000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.157000000000000 -9.721000000000000E-005 0.128242590000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.935000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 525.600000000000 1.666400000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.600000000000 1.433360000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 40.3400000000000 7.547620000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.1800000000000 2.859456000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.24500000000000 8.438858000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.73200000000000 0.187483420000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.22700000000000 0.297905790000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.549200000000000 0.338557550000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260930000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.12/ 0.12 SECONDS. + @TWOEL-I, 482406 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119751 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366886 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122387 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091430. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 63.75/ 63.75 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 63.90/ 64.16 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 64.24 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.32/ 0.09 seconds. +--executable xvmol2ja finished with status 0 in 0.16 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.005 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.713223770777105 0.9132481824D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.400249111794508 0.9131517011D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.485478429542169 0.2343419397D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.629451163961647 0.2335374962D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.390923257112050 0.1618898438D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.795286151591270 0.5730534016D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.812048488090227 0.8736439052D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.812324826864739 0.1301361247D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.812359659898789 0.1021676393D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.812377583909651 0.3556396298D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.812378284235606 0.1167374950D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.812378289354356 0.6469269256D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.812378289524418 0.2227295641D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.812378289532532 0.4593682915D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.812378289532177 0.4083091648D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.812378289531893 0.1273756592D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.812378289532191 0.4063363672D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.812378289532333 0.7722449591D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.812378289532333 0.6600536212D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7059355555 -563.4371510568 Ag Ag (1) + 2 2 -1.4043529642 -38.2143869387 Ag Ag (1) + 3 67 -0.7027008826 -19.1214631323 u B3u (3) + 4 113 -0.7027008826 -19.1214631323 u B1u (5) + 5 41 -0.6065334711 -16.5046148260 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 114 0.0777291157 2.1151167698 u B1u (5) + 7 68 0.0777291157 2.1151167698 u B3u (3) + 8 42 0.0813668539 2.2141046584 Au B2u (2) + 9 3 0.1029478000 2.8013520563 Ag Ag (1) + 10 159 0.3417016821 9.2981754800 g B2g (7) + 11 4 0.3417016821 9.2981754800 g Ag (1) + 12 69 0.3437242848 9.3532132975 u B3u (3) + 13 115 0.3437242848 9.3532132975 u B1u (5) + 14 139 0.3484108771 9.4807419569 g B3g (6) + 15 93 0.3484108771 9.4807419569 g B1g (4) + 16 5 0.3505271896 9.5383297483 Ag Ag (1) + 17 43 0.3596517458 9.7866215445 Au B2u (2) + 18 6 0.5755716802 15.6621016648 Ag Ag (1) + 19 70 0.7814474260 21.2642655161 u B3u (3) + 20 116 0.7814474260 21.2642655161 u B1u (5) + 21 44 0.7886468359 21.4601714202 u B2u (2) + 22 179 0.7886468359 21.4601714202 u Au (8) + 23 117 0.7929488811 21.5772360215 u B1u (5) + 24 71 0.7929488811 21.5772360215 u B3u (3) + 25 45 0.7943800735 21.6161807443 Au B2u (2) + 26 160 1.0313648608 28.0648646526 g B2g (7) + 27 7 1.0313648608 28.0648646526 g Ag (1) + 28 94 1.0539640253 28.6798191817 g B1g (4) + 29 140 1.0539640253 28.6798191817 g B3g (6) + 30 8 1.0605357947 28.8586461201 Ag Ag (1) + 31 72 1.0909492312 29.6862377989 u B3u (3) + 32 118 1.0909492312 29.6862377989 u B1u (5) + 33 46 1.1284296409 30.7061315988 Au B2u (2) + 34 9 2.0143832647 54.8141553309 g Ag (1) + 35 161 2.0143832647 54.8141553309 g B2g (7) + 36 95 2.0254461880 55.1151927775 g B1g (4) + 37 141 2.0254461880 55.1151927775 g B3g (6) + 38 10 2.0333860828 55.3312482986 g Ag (1) + 39 162 2.0333860828 55.3312482986 g B2g (7) + 40 142 2.0381672860 55.4613514529 g B3g (6) + 41 96 2.0381672860 55.4613514529 g B1g (4) + 42 11 2.0397635182 55.5047871387 Ag Ag (1) + 43 12 2.0514110055 55.8217313806 Ag Ag (1) + 44 119 2.2382029810 60.9045994427 u B1u (5) + 45 73 2.2382029810 60.9045994427 u B3u (3) + 46 47 2.2585509261 61.4582951793 u B2u (2) + 47 180 2.2585509261 61.4582951793 u Au (8) + 48 120 2.2705171359 61.7839123017 u B1u (5) + 49 74 2.2705171359 61.7839123017 u B3u (3) + 50 48 2.2744440849 61.8907700160 Au B2u (2) + 51 163 2.5265087301 68.7497977194 g B2g (7) + 52 13 2.5265087301 68.7497977194 g Ag (1) + 53 97 2.5697757277 69.9271525771 g B1g (4) + 54 143 2.5697757277 69.9271525771 g B3g (6) + 55 14 2.5829134401 70.2846479087 Ag Ag (1) + 56 121 2.9729828219 80.8989754090 u B1u (5) + 57 75 2.9729828219 80.8989754090 u B3u (3) + 58 49 3.0329479080 82.5307083581 Au B2u (2) + 59 122 4.3798291247 119.1812095387 u B1u (5) + 60 76 4.3798291247 119.1812095387 u B3u (3) + 61 50 4.3943565269 119.5765202490 B2u (2) + 62 181 4.3943565269 119.5765202490 Au (8) + 63 123 4.4056601564 119.8841076453 u B1u (5) + 64 77 4.4056601564 119.8841076453 u B3u (3) + 65 51 4.4137378709 120.1039134327 u B2u (2) + 66 182 4.4137378709 120.1039134327 u Au (8) + 67 124 4.4185863201 120.2358464421 u B1u (5) + 68 78 4.4185863201 120.2358464421 u B3u (3) + 69 52 4.4202028039 120.2798332019 Au B2u (2) + 70 79 5.3148706276 144.6249823692 u B3u (3) + 71 125 5.3148706276 144.6249823692 u B1u (5) + 72 53 5.3519539289 145.6340702974 u B2u (2) + 73 183 5.3519539289 145.6340702974 u Au (8) + 74 164 5.3588293967 145.8211612888 g B2g (7) + 75 15 5.3588293967 145.8211612888 g Ag (1) + 76 126 5.3738643724 146.2302837764 u B1u (5) + 77 80 5.3738643724 146.2302837764 u B3u (3) + 78 54 5.3810636800 146.4261868959 Au B2u (2) + 79 98 5.3836610291 146.4968643585 g B1g (4) + 80 144 5.3836610291 146.4968643585 g B3g (6) + 81 16 5.4013390962 146.9779090208 g Ag (1) + 82 165 5.4013390962 146.9779090208 g B2g (7) + 83 99 5.4119307000 147.2661212126 g B1g (4) + 84 145 5.4119307000 147.2661212126 g B3g (6) + 85 17 5.4154592571 147.3621381329 Ag Ag (1) + 86 166 5.9454636184 161.7842900108 g B2g (7) + 87 18 5.9454636184 161.7842900109 g Ag (1) + 88 100 6.0028892434 163.3469207111 g B1g (4) + 89 146 6.0028892434 163.3469207111 g B3g (6) + 90 19 6.0215115694 163.8536599622 Ag Ag (1) + 91 20 6.2779055096 170.8304937698 Ag Ag (1) + 92 81 7.6147491130 207.2078576093 u B3u (3) + 93 127 7.6147491130 207.2078576093 u B1u (5) + 94 55 7.6899843500 209.2551124883 Au B2u (2) + 95 167 9.2966275199 252.9740957704 XXXX XXXX (7) + 96 21 9.2966275199 252.9740957704 XXXX XXXX (1) + 97 101 9.3152621064 253.4811686494 XXXX XXXX (4) + 98 147 9.3152621064 253.4811686494 XXXX XXXX (6) + 99 168 9.3305133814 253.8961769410 g B2g (7) + 100 22 9.3305133814 253.8961769410 g Ag (1) + 101 102 9.3423791609 254.2190612146 g B1g (4) + 102 148 9.3423791609 254.2190612146 g B3g (6) + 103 169 9.3508569653 254.4497540017 g B2g (7) + 104 23 9.3508569653 254.4497540017 g Ag (1) + 105 103 9.3559446241 254.5881962350 g B1g (4) + 106 149 9.3559446241 254.5881962350 g B3g (6) + 107 24 9.3576406806 254.6343482781 Ag Ag (1) + 108 128 10.7079549954 291.3782688104 u B1u (5) + 109 82 10.7079549954 291.3782688104 u B3u (3) + 110 56 10.7345140774 292.1009781732 B2u (2) + 111 184 10.7345140774 292.1009781732 Au (8) + 112 83 10.7551586266 292.6627449169 u B3u (3) + 113 129 10.7551586266 292.6627449169 u B1u (5) + 114 57 10.7698998079 293.0638728530 u B2u (2) + 115 185 10.7698998079 293.0638728530 u Au (8) + 116 84 10.7787430435 293.3045095266 u B3u (3) + 117 130 10.7787430435 293.3045095266 u B1u (5) + 118 58 10.7816905889 293.3847163135 Au B2u (2) + 119 131 12.1329681992 330.1548494488 u B1u (5) + 120 85 12.1329681992 330.1548494489 u B3u (3) + 121 59 12.1819668491 331.4881704982 u B2u (2) + 122 186 12.1819668491 331.4881704982 u Au (8) + 123 132 12.2111663679 332.2827297976 u B1u (5) + 124 86 12.2111663679 332.2827297976 u B3u (3) + 125 60 12.2208467139 332.5461454056 Au B2u (2) + 126 170 12.8655490765 350.0893885714 g B2g (7) + 127 25 12.8655490765 350.0893885714 g Ag (1) + 128 104 12.9039267062 351.1336969691 g B1g (4) + 129 150 12.9039267062 351.1336969691 g B3g (6) + 130 171 12.9312041947 351.8759551668 g B2g (7) + 131 26 12.9312041947 351.8759551668 g Ag (1) + 132 151 12.9475244986 352.3200532118 g B3g (6) + 133 105 12.9475244986 352.3200532118 g B1g (4) + 134 27 12.9529575981 352.4678953651 Ag Ag (1) + 135 28 14.1301215040 384.5001537342 g Ag (1) + 136 172 14.1301215040 384.5001537342 g B2g (7) + 137 106 14.1925659938 386.1993546858 g B1g (4) + 138 152 14.1925659938 386.1993546858 g B3g (6) + 139 29 14.2133585600 386.7651491769 Ag Ag (1) + 140 30 19.6707845241 535.2692594647 Ag Ag (1) + 141 87 22.3344571974 607.7514778289 u B3u (3) + 142 133 22.3344571974 607.7514778289 u B1u (5) + 143 61 22.3978248101 609.4757982342 Au B2u (2) + 144 173 22.6102670834 615.2566463825 XXXX XXXX (7) + 145 31 22.6102670834 615.2566463825 XXXX XXXX (1) + 146 153 22.6388102205 616.0333446301 XXXX XXXX (6) + 147 107 22.6388102205 616.0333446301 XXXX XXXX (4) + 148 174 22.6621676021 616.6689312970 g B2g (7) + 149 32 22.6621676021 616.6689312970 g Ag (1) + 150 108 22.6803373457 617.1633551540 g B1g (4) + 151 154 22.6803373457 617.1633551540 g B3g (6) + 152 175 22.6933174660 617.5165621856 g B2g (7) + 153 33 22.6933174660 617.5165621856 g Ag (1) + 154 109 22.7011062815 617.7285066306 g B1g (4) + 155 155 22.7011062815 617.7285066306 g B3g (6) + 156 34 22.7037026822 617.7991582836 Ag Ag (1) + 157 134 26.6712600631 725.7618833386 u B1u (5) + 158 88 26.6712600631 725.7618833386 u B3u (3) + 159 187 26.7072797419 726.7420286277 Au (8) + 160 62 26.7072797419 726.7420286277 B2u (2) + 161 135 26.7352625908 727.5034806583 u B1u (5) + 162 89 26.7352625908 727.5034806583 u B3u (3) + 163 188 26.7552344788 728.0469433582 u Au (8) + 164 63 26.7552344788 728.0469433582 u B2u (2) + 165 90 26.7672116764 728.3728594758 u B3u (3) + 166 136 26.7672116764 728.3728594758 u B1u (5) + 167 64 26.7712031242 728.4814722921 Au B2u (2) + 168 137 28.3189366691 770.5974431840 u B1u (5) + 169 91 28.3189366691 770.5974431840 u B3u (3) + 170 65 28.3678307195 771.9279179336 u B2u (2) + 171 189 28.3678307195 771.9279179336 u Au (8) + 172 92 28.3971158754 772.7248075401 u B3u (3) + 173 138 28.3971158754 772.7248075401 u B1u (5) + 174 66 28.4068676098 772.9901657222 Au B2u (2) + 175 176 31.3343370436 852.6506588779 g B2g (7) + 176 35 31.3343370436 852.6506588780 g Ag (1) + 177 110 31.3766342649 853.8016247831 g B1g (4) + 178 156 31.3766342649 853.8016247831 g B3g (6) + 179 177 31.4067944111 854.6223240842 g B2g (7) + 180 36 31.4067944111 854.6223240842 g Ag (1) + 181 111 31.4248711592 855.1142174099 g B1g (4) + 182 157 31.4248711592 855.1142174099 g B3g (6) + 183 37 31.4308936621 855.2780980444 Ag Ag (1) + 184 178 34.3778962122 935.4701143149 g B2g (7) + 185 38 34.3778962122 935.4701143149 g Ag (1) + 186 158 34.4310698591 936.9170428078 g B3g (6) + 187 112 34.4310698591 936.9170428078 g B1g (4) + 188 39 34.4488375778 937.4005270133 Ag Ag (1) + 189 40 99.3743489717 2704.1135099952 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6329393662 -561.4508237629 Ag Ag (1) + 2 2 -1.0854923526 -29.5377485855 Ag Ag (1) + 3 41 -0.5269453854 -14.3389129124 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 67 0.0500439248 1.3617644244 u B3u (3) + 5 113 0.0500439248 1.3617644244 u B1u (5) + 6 42 0.0821638731 2.2357926528 Au B2u (2) + 7 3 0.1099767663 2.9926199516 Ag Ag (1) + 8 68 0.1239474197 3.3727807576 u B3u (3) + 9 114 0.1239474197 3.3727807576 u B1u (5) + 10 159 0.3497558063 9.5173393405 g B2g (7) + 11 4 0.3497558063 9.5173393405 g Ag (1) + 12 93 0.3528609997 9.6018359503 g B1g (4) + 13 139 0.3528609997 9.6018359503 g B3g (6) + 14 5 0.3541074784 9.6357543602 Ag Ag (1) + 15 43 0.3661957686 9.9646934595 Au B2u (2) + 16 69 0.4176523387 11.3648979176 u B3u (3) + 17 115 0.4176523387 11.3648979176 u B1u (5) + 18 6 0.6056518022 16.4806233976 Ag Ag (1) + 19 116 0.7865463375 21.4030139512 u B1u (5) + 20 70 0.7865463375 21.4030139512 u B3u (3) + 21 44 0.7921750541 21.5561791160 u B2u (2) + 22 179 0.7921750541 21.5561791160 u Au (8) + 23 117 0.7956285839 21.6501544397 u B1u (5) + 24 71 0.7956285839 21.6501544397 u B3u (3) + 25 45 0.7967843672 21.6816049026 Au B2u (2) + 26 7 1.0879659262 29.6050579431 Ag Ag (1) + 27 94 1.0885102544 29.6198698671 g B1g (4) + 28 140 1.0885102544 29.6198698671 g B3g (6) + 29 160 1.0931031815 29.7448497676 g B2g (7) + 30 8 1.0931031815 29.7448497676 g Ag (1) + 31 46 1.1461705850 31.1888872291 Au B2u (2) + 32 72 1.1979877034 32.5989027054 u B3u (3) + 33 118 1.1979877034 32.5989027054 u B1u (5) + 34 9 2.0237527115 55.0691109383 g Ag (1) + 35 161 2.0237527115 55.0691109383 g B2g (7) + 36 95 2.0326170942 55.3103230568 g B1g (4) + 37 141 2.0326170942 55.3103230568 g B3g (6) + 38 10 2.0390384015 55.4850557118 g Ag (1) + 39 162 2.0390384015 55.4850557118 g B2g (7) + 40 96 2.0429261669 55.5908471866 g B1g (4) + 41 142 2.0429261669 55.5908471866 g B3g (6) + 42 11 2.0442273808 55.6262550144 Ag Ag (1) + 43 12 2.1097956859 57.4104593058 Ag Ag (1) + 44 73 2.2716271798 61.8141181309 u B3u (3) + 45 119 2.2716271798 61.8141181309 u B1u (5) + 46 47 2.2818871198 62.0933052932 u B2u (2) + 47 180 2.2818871198 62.0933052932 u Au (8) + 48 120 2.2883267977 62.2685378359 u B1u (5) + 49 74 2.2883267977 62.2685378359 u B3u (3) + 50 48 2.2904705067 62.3268711252 Au B2u (2) + 51 13 2.6387544063 71.8041578484 Ag Ag (1) + 52 97 2.6410934681 71.8678069559 g B1g (4) + 53 143 2.6410934681 71.8678069559 g B3g (6) + 54 163 2.6527326129 72.1845241879 g B2g (7) + 55 14 2.6527326129 72.1845241879 g Ag (1) + 56 49 3.0601810343 83.2717593989 Au B2u (2) + 57 121 3.0891864271 84.0610362614 u B1u (5) + 58 75 3.0891864271 84.0610362614 u B3u (3) + 59 122 4.3934401456 119.5515842481 u B1u (5) + 60 76 4.3934401456 119.5515842481 u B3u (3) + 61 50 4.4053682693 119.8761649930 B2u (2) + 62 181 4.4053682693 119.8761649930 Au (8) + 63 77 4.4147391385 120.1311593085 u B3u (3) + 64 123 4.4147391385 120.1311593085 u B1u (5) + 65 51 4.4214818141 120.3146368383 u B2u (2) + 66 182 4.4214818141 120.3146368383 u Au (8) + 67 124 4.4255468583 120.4252523166 u B1u (5) + 68 78 4.4255468583 120.4252523166 u B3u (3) + 69 52 4.4269050878 120.4622116203 Au B2u (2) + 70 79 5.3878621709 146.6111832390 u B3u (3) + 71 125 5.3878621709 146.6111832390 u B1u (5) + 72 164 5.3950038777 146.8055189619 g B2g (7) + 73 15 5.3950038777 146.8055189619 g Ag (1) + 74 53 5.4033474441 147.0325589448 u B2u (2) + 75 183 5.4033474441 147.0325589448 u Au (8) + 76 98 5.4115086262 147.2546359989 g B1g (4) + 77 144 5.4115086262 147.2546359989 g B3g (6) + 78 126 5.4131080543 147.2981586507 u B1u (5) + 79 80 5.4131080543 147.2981586507 u B3u (3) + 80 54 5.4163697616 147.3869142195 Au B2u (2) + 81 165 5.4234673907 147.5800505246 g B2g (7) + 82 16 5.4234673907 147.5800505246 g Ag (1) + 83 145 5.4307061531 147.7770272659 g B3g (6) + 84 99 5.4307061531 147.7770272659 g B1g (4) + 85 17 5.4331293397 147.8429655255 Ag Ag (1) + 86 166 6.0808454191 165.4682160962 g B2g (7) + 87 18 6.0808454191 165.4682160962 g Ag (1) + 88 100 6.0809515246 165.4711033723 g B1g (4) + 89 146 6.0809515246 165.4711033723 g B3g (6) + 90 19 6.0813947351 165.4831637432 Ag Ag (1) + 91 20 6.3481979861 172.7432492981 Ag Ag (1) + 92 127 7.7183486761 210.0269450407 u B1u (5) + 93 81 7.7183486761 210.0269450407 u B3u (3) + 94 55 7.7203465634 210.0813103166 Au B2u (2) + 95 167 9.3160070513 253.5014396304 XXXX XXXX (7) + 96 21 9.3160070513 253.5014396304 XXXX XXXX (1) + 97 101 9.3315230830 253.9236523183 XXXX XXXX (4) + 98 147 9.3315230830 253.9236523183 XXXX XXXX (6) + 99 168 9.3443151940 254.2717433551 g B2g (7) + 100 22 9.3443151940 254.2717433551 g Ag (1) + 101 102 9.3543236752 254.5440879730 g B1g (4) + 102 148 9.3543236752 254.5440879730 g B3g (6) + 103 169 9.3615036512 254.7394650540 g B2g (7) + 104 23 9.3615036512 254.7394650540 g Ag (1) + 105 103 9.3658238968 254.8570249121 g B1g (4) + 106 149 9.3658238968 254.8570249121 g B3g (6) + 107 24 9.3672660056 254.8962666871 Ag Ag (1) + 108 128 10.7428289852 292.3272383173 u B1u (5) + 109 82 10.7428289852 292.3272383173 u B3u (3) + 110 56 10.7628474703 292.8719689906 B2u (2) + 111 184 10.7628474703 292.8719689906 Au (8) + 112 83 10.7785899407 293.3003433882 u B3u (3) + 113 129 10.7785899407 293.3003433882 u B1u (5) + 114 57 10.7899249415 293.6087844392 u B2u (2) + 115 185 10.7899249415 293.6087844392 u Au (8) + 116 130 10.7967615212 293.7948172326 u B1u (5) + 117 84 10.7967615212 293.7948172326 u B3u (3) + 118 58 10.7990462518 293.8569879121 Au B2u (2) + 119 131 12.2214395838 332.5622782144 u B1u (5) + 120 85 12.2214395838 332.5622782144 u B3u (3) + 121 59 12.2448066989 333.1981297436 u B2u (2) + 122 186 12.2448066989 333.1981297436 u Au (8) + 123 132 12.2592459032 333.5910404672 u B1u (5) + 124 86 12.2592459032 333.5910404672 u B3u (3) + 125 60 12.2640998129 333.7231220637 Au B2u (2) + 126 170 12.9276214896 351.7784648031 g B2g (7) + 127 25 12.9276214896 351.7784648031 g Ag (1) + 128 104 12.9519934647 352.4416599629 g B1g (4) + 129 150 12.9519934647 352.4416599629 g B3g (6) + 130 171 12.9696153373 352.9211754944 g B2g (7) + 131 26 12.9696153373 352.9211754944 g Ag (1) + 132 151 12.9802699265 353.2111016050 g B3g (6) + 133 105 12.9802699265 353.2111016050 g B1g (4) + 134 27 12.9838347423 353.3081051760 Ag Ag (1) + 135 28 14.2361725857 387.3859503780 g Ag (1) + 136 172 14.2361725857 387.3859503780 g B2g (7) + 137 106 14.2552219904 387.9043110337 g B1g (4) + 138 152 14.2552219904 387.9043110337 g B3g (6) + 139 29 14.2620818606 388.0909775920 Ag Ag (1) + 140 30 19.7231966715 536.6954665016 Ag Ag (1) + 141 87 22.4022802985 609.5970382379 u B3u (3) + 142 133 22.4022802985 609.5970382380 u B1u (5) + 143 61 22.4192362833 610.0584340405 Au B2u (2) + 144 173 22.6460205464 616.2295475726 XXXX XXXX (7) + 145 31 22.6460205464 616.2295475726 XXXX XXXX (1) + 146 153 22.6689373428 616.8531453060 XXXX XXXX (6) + 147 107 22.6689373428 616.8531453060 XXXX XXXX (4) + 148 174 22.6878158325 617.3668551278 g B2g (7) + 149 32 22.6878158325 617.3668551278 g Ag (1) + 150 108 22.7025772448 617.7685335774 g B1g (4) + 151 154 22.7025772448 617.7685335774 g B3g (6) + 152 175 22.7131622552 618.0565663529 g B2g (7) + 153 33 22.7131622552 618.0565663529 g Ag (1) + 154 109 22.7195295157 618.2298283183 g B1g (4) + 155 155 22.7195295157 618.2298283184 g B3g (6) + 156 34 22.7216546246 618.2876554723 Ag Ag (1) + 157 134 26.7225609832 727.1578523445 u B1u (5) + 158 88 26.7225609832 727.1578523445 u B3u (3) + 159 187 26.7491636457 727.8817475913 Au (8) + 160 62 26.7491636457 727.8817475913 B2u (2) + 161 135 26.7700179851 728.4492230166 u B1u (5) + 162 89 26.7700179851 728.4492230166 u B3u (3) + 163 188 26.7849994216 728.8568886294 u Au (8) + 164 63 26.7849994216 728.8568886294 u B2u (2) + 165 90 26.7940219005 729.1024027626 u B3u (3) + 166 136 26.7940219005 729.1024027626 u B1u (5) + 167 64 26.7970349380 729.1843916798 Au B2u (2) + 168 91 28.3925123859 772.5995402229 u B3u (3) + 169 137 28.3925123859 772.5995402229 u B1u (5) + 170 65 28.4203981298 773.3583498913 u B2u (2) + 171 189 28.4203981298 773.3583498913 u Au (8) + 172 92 28.4373672000 773.8201017661 u B3u (3) + 173 138 28.4373672000 773.8201017661 u B1u (5) + 174 66 28.4430587643 773.9749771034 Au B2u (2) + 175 176 31.3968117313 854.3506815587 g B2g (7) + 176 35 31.3968117313 854.3506815587 g Ag (1) + 177 110 31.4252400117 855.1242543961 g B1g (4) + 178 156 31.4252400117 855.1242543961 g B3g (6) + 179 177 31.4457172900 855.6814694656 g B2g (7) + 180 36 31.4457172900 855.6814694656 g Ag (1) + 181 111 31.4580700615 856.0176054667 g B1g (4) + 182 157 31.4580700615 856.0176054667 g B3g (6) + 183 37 31.4621985220 856.1299465900 Ag Ag (1) + 184 38 34.4430333645 937.2425863400 g Ag (1) + 185 178 34.4430333645 937.2425863400 g B2g (7) + 186 112 34.4701801956 937.9812891705 g B1g (4) + 187 158 34.4701801956 937.9812891705 g B3g (6) + 188 39 34.4794516018 938.2335769572 Ag Ag (1) + 189 40 99.3922297887 2704.6000717602 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 12.56/ 4.07 seconds. +--executable xvscf finished with status 0 in 4.15 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482406 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366886 AO integrals were read. + 2640587 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281178 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119751 AO integrals were read. + 4892090 MO integrals (Spin case AAAA) were written to HF2AA. + 4892090 MO integrals (Spin case BBBB) were written to HF2BB. + 9768928 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122387 AO integrals were read. + 11732416 MO integrals (Spin case AAAA) were written to HF2AA. + 11732422 MO integrals (Spin case BBBB) were written to HF2BB. + 23464828 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4043530 1 95 2.0254462 4 + 2 -0.6065335 2 96 2.0381673 4 + 3 -0.7027009 3 97 2.5697757 4 + 4 -0.7027009 5 98 5.3836610 4 + 5 0.1029478 1 99 5.4119307 4 + 6 0.3417017 1 100 6.0028892 4 + 7 0.3505272 1 101 9.3152621 4 + 8 0.5755717 1 102 9.3423792 4 + 9 1.0313649 1 103 9.3559446 4 + 10 1.0605358 1 104 12.9039267 4 + 11 2.0143833 1 105 12.9475245 4 + 12 2.0333861 1 106 14.1925660 4 + 13 2.0397635 1 107 22.6388102 4 + 14 2.0514110 1 108 22.6803373 4 + 15 2.5265087 1 109 22.7011063 4 + 16 2.5829134 1 110 31.3766343 4 + 17 5.3588294 1 111 31.4248712 4 + 18 5.4013391 1 112 34.4310699 4 + 19 5.4154593 1 113 0.0777291 5 + 20 5.9454636 1 114 0.3437243 5 + 21 6.0215116 1 115 0.7814474 5 + 22 6.2779055 1 116 0.7929489 5 + 23 9.2966275 1 117 1.0909492 5 + 24 9.3305134 1 118 2.2382030 5 + 25 9.3508570 1 119 2.2705171 5 + 26 9.3576407 1 120 2.9729828 5 + 27 12.8655491 1 121 4.3798291 5 + 28 12.9312042 1 122 4.4056602 5 + 29 12.9529576 1 123 4.4185863 5 + 30 14.1301215 1 124 5.3148706 5 + 31 14.2133586 1 125 5.3738644 5 + 32 19.6707845 1 126 7.6147491 5 + 33 22.6102671 1 127 10.7079550 5 + 34 22.6621676 1 128 10.7551586 5 + 35 22.6933175 1 129 10.7787430 5 + 36 22.7037027 1 130 12.1329682 5 + 37 31.3343370 1 131 12.2111664 5 + 38 31.4067944 1 132 22.3344572 5 + 39 31.4308937 1 133 26.6712601 5 + 40 34.3778962 1 134 26.7352626 5 + 41 34.4488376 1 135 26.7672117 5 + 42 99.3743490 1 136 28.3189367 5 + 43 0.0813669 2 137 28.3971159 5 + 44 0.3596517 2 138 0.3484109 6 + 45 0.7886468 2 139 1.0539640 6 + 46 0.7943801 2 140 2.0254462 6 + 47 1.1284296 2 141 2.0381673 6 + 48 2.2585509 2 142 2.5697757 6 + 49 2.2744441 2 143 5.3836610 6 + 50 3.0329479 2 144 5.4119307 6 + 51 4.3943565 2 145 6.0028892 6 + 52 4.4137379 2 146 9.3152621 6 + 53 4.4202028 2 147 9.3423792 6 + 54 5.3519539 2 148 9.3559446 6 + 55 5.3810637 2 149 12.9039267 6 + 56 7.6899844 2 150 12.9475245 6 + 57 10.7345141 2 151 14.1925660 6 + 58 10.7698998 2 152 22.6388102 6 + 59 10.7816906 2 153 22.6803373 6 + 60 12.1819668 2 154 22.7011063 6 + 61 12.2208467 2 155 31.3766343 6 + 62 22.3978248 2 156 31.4248712 6 + 63 26.7072797 2 157 34.4310699 6 + 64 26.7552345 2 158 0.3417017 7 + 65 26.7712031 2 159 1.0313649 7 + 66 28.3678307 2 160 2.0143833 7 + 67 28.4068676 2 161 2.0333861 7 + 68 0.0777291 3 162 2.5265087 7 + 69 0.3437243 3 163 5.3588294 7 + 70 0.7814474 3 164 5.4013391 7 + 71 0.7929489 3 165 5.9454636 7 + 72 1.0909492 3 166 9.2966275 7 + 73 2.2382030 3 167 9.3305134 7 + 74 2.2705171 3 168 9.3508570 7 + 75 2.9729828 3 169 12.8655491 7 + 76 4.3798291 3 170 12.9312042 7 + 77 4.4056602 3 171 14.1301215 7 + 78 4.4185863 3 172 22.6102671 7 + 79 5.3148706 3 173 22.6621676 7 + 80 5.3738644 3 174 22.6933175 7 + 81 7.6147491 3 175 31.3343370 7 + 82 10.7079550 3 176 31.4067944 7 + 83 10.7551586 3 177 34.3778962 7 + 84 10.7787430 3 178 0.7886468 8 + 85 12.1329682 3 179 2.2585509 8 + 86 12.2111664 3 180 4.3943565 8 + 87 22.3344572 3 181 4.4137379 8 + 88 26.6712601 3 182 5.3519539 8 + 89 26.7352626 3 183 10.7345141 8 + 90 26.7672117 3 184 10.7698998 8 + 91 28.3189367 3 185 12.1819668 8 + 92 28.3971159 3 186 26.7072797 8 + 93 0.3484109 4 187 26.7552345 8 + 94 1.0539640 4 188 28.3678307 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0854924 1 95 2.0429262 4 + 2 -0.5269454 2 96 2.6410935 4 + 3 0.1099768 1 97 5.4115086 4 + 4 0.3497558 1 98 5.4307062 4 + 5 0.3541075 1 99 6.0809515 4 + 6 0.6056518 1 100 9.3315231 4 + 7 1.0879659 1 101 9.3543237 4 + 8 1.0931032 1 102 9.3658239 4 + 9 2.0237527 1 103 12.9519935 4 + 10 2.0390384 1 104 12.9802699 4 + 11 2.0442274 1 105 14.2552220 4 + 12 2.1097957 1 106 22.6689373 4 + 13 2.6387544 1 107 22.7025772 4 + 14 2.6527326 1 108 22.7195295 4 + 15 5.3950039 1 109 31.4252400 4 + 16 5.4234674 1 110 31.4580701 4 + 17 5.4331293 1 111 34.4701802 4 + 18 6.0808454 1 112 0.0500439 5 + 19 6.0813947 1 113 0.1239474 5 + 20 6.3481980 1 114 0.4176523 5 + 21 9.3160071 1 115 0.7865463 5 + 22 9.3443152 1 116 0.7956286 5 + 23 9.3615037 1 117 1.1979877 5 + 24 9.3672660 1 118 2.2716272 5 + 25 12.9276215 1 119 2.2883268 5 + 26 12.9696153 1 120 3.0891864 5 + 27 12.9838347 1 121 4.3934401 5 + 28 14.2361726 1 122 4.4147391 5 + 29 14.2620819 1 123 4.4255469 5 + 30 19.7231967 1 124 5.3878622 5 + 31 22.6460205 1 125 5.4131081 5 + 32 22.6878158 1 126 7.7183487 5 + 33 22.7131623 1 127 10.7428290 5 + 34 22.7216546 1 128 10.7785899 5 + 35 31.3968117 1 129 10.7967615 5 + 36 31.4457173 1 130 12.2214396 5 + 37 31.4621985 1 131 12.2592459 5 + 38 34.4430334 1 132 22.4022803 5 + 39 34.4794516 1 133 26.7225610 5 + 40 99.3922298 1 134 26.7700180 5 + 41 0.0821639 2 135 26.7940219 5 + 42 0.3661958 2 136 28.3925124 5 + 43 0.7921751 2 137 28.4373672 5 + 44 0.7967844 2 138 0.3528610 6 + 45 1.1461706 2 139 1.0885103 6 + 46 2.2818871 2 140 2.0326171 6 + 47 2.2904705 2 141 2.0429262 6 + 48 3.0601810 2 142 2.6410935 6 + 49 4.4053683 2 143 5.4115086 6 + 50 4.4214818 2 144 5.4307062 6 + 51 4.4269051 2 145 6.0809515 6 + 52 5.4033474 2 146 9.3315231 6 + 53 5.4163698 2 147 9.3543237 6 + 54 7.7203466 2 148 9.3658239 6 + 55 10.7628475 2 149 12.9519935 6 + 56 10.7899249 2 150 12.9802699 6 + 57 10.7990463 2 151 14.2552220 6 + 58 12.2448067 2 152 22.6689373 6 + 59 12.2640998 2 153 22.7025772 6 + 60 22.4192363 2 154 22.7195295 6 + 61 26.7491636 2 155 31.4252400 6 + 62 26.7849994 2 156 31.4580701 6 + 63 26.7970349 2 157 34.4701802 6 + 64 28.4203981 2 158 0.3497558 7 + 65 28.4430588 2 159 1.0931032 7 + 66 0.0500439 3 160 2.0237527 7 + 67 0.1239474 3 161 2.0390384 7 + 68 0.4176523 3 162 2.6527326 7 + 69 0.7865463 3 163 5.3950039 7 + 70 0.7956286 3 164 5.4234674 7 + 71 1.1979877 3 165 6.0808454 7 + 72 2.2716272 3 166 9.3160071 7 + 73 2.2883268 3 167 9.3443152 7 + 74 3.0891864 3 168 9.3615037 7 + 75 4.3934401 3 169 12.9276215 7 + 76 4.4147391 3 170 12.9696153 7 + 77 4.4255469 3 171 14.2361726 7 + 78 5.3878622 3 172 22.6460205 7 + 79 5.4131081 3 173 22.6878158 7 + 80 7.7183487 3 174 22.7131623 7 + 81 10.7428290 3 175 31.3968117 7 + 82 10.7785899 3 176 31.4457173 7 + 83 10.7967615 3 177 34.4430334 7 + 84 12.2214396 3 178 0.7921751 8 + 85 12.2592459 3 179 2.2818871 8 + 86 22.4022803 3 180 4.4053683 8 + 87 26.7225610 3 181 4.4214818 8 + 88 26.7700180 3 182 5.4033474 8 + 89 26.7940219 3 183 10.7628475 8 + 90 28.3925124 3 184 10.7899249 8 + 91 28.4373672 3 185 12.2448067 8 + 92 0.3528610 4 186 26.7491636 8 + 93 1.0885103 4 187 26.7849994 8 + 94 2.0326171 4 188 28.4203981 8 +------------------------------------------------------------------------ + -1.40435296423330 -0.606533471063204 -0.702700882614500 + -0.702700882614476 0.102947800012787 0.341701682098224 + 0.350527189598730 0.575571680224960 1.03136486080152 + 1.06053579474196 2.01438326472190 2.03338608277504 + 2.03976351818631 2.05141100546315 2.52650873014480 + 2.58291344014177 5.35882939670160 5.40133909622533 + 5.41545925713060 5.94546361839329 6.02151156939036 + 6.27790550956870 9.29662751987782 9.33051338143322 + 9.35085696531426 9.35764068055911 12.8655490764733 + 12.9312041947409 12.9529575980720 14.1301215040083 + 14.2133585599659 19.6707845241223 22.6102670833884 + 22.6621676021446 22.6933174660144 22.7037026821512 + 31.3343370435902 31.4067944110545 31.4308936621150 + 34.3778962121733 34.4488375777817 99.3743489717329 + 8.136685393319144E-002 0.359651745765946 0.788646835949801 + 0.794380073462260 1.12842964091284 2.25855092612958 + 2.27444408489773 3.03294790804626 4.39435652687290 + 4.41373787091882 4.42020280387180 5.35195392886165 + 5.38106367998370 7.68998435001708 10.7345140774132 + 10.7698998079230 10.7816905888547 12.1819668491461 + 12.2208467139390 22.3978248101184 26.7072797418923 + 26.7552344787513 26.7712031242076 28.3678307194625 + 28.4068676097610 7.772911574309979E-002 0.343724284796532 + 0.781447426009396 0.792948881146732 1.09094923115440 + 2.23820298098838 2.27051713591570 2.97298282192367 + 4.37982912470041 4.40566015637874 4.41858632009342 + 5.31487062760721 5.37386437237793 7.61474911302360 + 10.7079549954244 10.7551586266239 10.7787430434941 + 12.1329681992153 12.2111663678824 22.3344571973834 + 26.6712600631191 26.7352625908125 26.7672116764109 + 28.3189366691306 28.3971158754116 0.348410877078424 + 1.05396402527928 2.02544618799222 2.03816728600687 + 2.56977572765146 5.38366102909959 5.41193070002278 + 6.00288924344528 9.31526210642499 9.34237916086890 + 9.35594462407927 12.9039267062428 12.9475244985827 + 14.1925659937526 22.6388102205075 22.6803373456569 + 22.7011062815199 31.3766342648736 31.4248711592476 + 34.4310698590859 7.772911574309886E-002 0.343724284796611 + 0.781447426009397 0.792948881146720 1.09094923115477 + 2.23820298098837 2.27051713591568 2.97298282192336 + 4.37982912470036 4.40566015637874 4.41858632009340 + 5.31487062760722 5.37386437237776 7.61474911302389 + 10.7079549954243 10.7551586266239 10.7787430434941 + 12.1329681992151 12.2111663678823 22.3344571973845 + 26.6712600631190 26.7352625908124 26.7672116764110 + 28.3189366691306 28.3971158754117 0.348410877078414 + 1.05396402527931 2.02544618799223 2.03816728600686 + 2.56977572765149 5.38366102909964 5.41193070002278 + 6.00288924344544 9.31526210642503 9.34237916086895 + 9.35594462407932 12.9039267062429 12.9475244985826 + 14.1925659937527 22.6388102205074 22.6803373456570 + 22.7011062815200 31.3766342648739 31.4248711592477 + 34.4310698590857 0.341701682098210 1.03136486080150 + 2.01438326472193 2.03338608277507 2.52650873014469 + 5.35882939670159 5.40133909622534 5.94546361839296 + 9.29662751987773 9.33051338143320 9.35085696531422 + 12.8655490764732 12.9312041947407 14.1301215040083 + 22.6102670833884 22.6621676021444 22.6933174660144 + 31.3343370435897 31.4067944110542 34.3778962121733 + 0.788646835949803 2.25855092612959 4.39435652687292 + 4.41373787091884 5.35195392886178 10.7345140774133 + 10.7698998079231 12.1819668491463 26.7072797418923 + 26.7552344787513 28.3678307194629 + -1.08549235264162 -0.526945385380058 0.109976766253615 + 0.349755806259480 0.354107478425355 0.605651802238847 + 1.08796592616791 1.09310318150193 2.02375271145944 + 2.03903840154635 2.04422738075303 2.10979568594125 + 2.63875440630407 2.65273261292166 5.39500387774975 + 5.42346739065675 5.43312933974214 6.08084541913426 + 6.08139473508866 6.34819798607105 9.31600705131503 + 9.34431519402790 9.36150365122575 9.36726600556172 + 12.9276214895831 12.9696153373212 12.9838347423372 + 14.2361725856977 14.2620818606391 19.7231966714929 + 22.6460205464075 22.6878158325400 22.7131622552072 + 22.7216546245959 31.3968117313262 31.4457172899764 + 31.4621985220346 34.4430333644867 34.4794516017603 + 99.3922297886620 8.216387310753842E-002 0.366195768623476 + 0.792175054061048 0.796784367184662 1.14617058495678 + 2.28188711982889 2.29047050673557 3.06018103434095 + 4.40536826925763 4.42148181405201 4.42690508782652 + 5.40334744409987 5.41636976161465 7.72034656336470 + 10.7628474703214 10.7899249414560 10.7990462518013 + 12.2448066989348 12.2640998128649 22.4192362833159 + 26.7491636456579 26.7849994215808 26.7970349379506 + 28.4203981298246 28.4430587642738 5.004392479252770E-002 + 0.123947419652822 0.417652338749062 0.786546337485499 + 0.795628583870653 1.19798770338750 2.27162717978014 + 2.28832679766863 3.08918642708249 4.39344014564449 + 4.41473913849357 4.42554685832740 5.38786217091122 + 5.41310805428377 7.71834867611635 10.7428289852128 + 10.7785899407154 10.7967615212323 12.2214395837881 + 12.2592459032144 22.4022802985410 26.7225609832296 + 26.7700179850672 26.7940219005028 28.3925123859336 + 28.4373672000114 0.352860999719447 1.08851025439179 + 2.03261709424099 2.04292616694436 2.64109346810615 + 5.41150862616175 5.43070615314156 6.08095152458535 + 9.33152308303244 9.35432367517789 9.36582389677731 + 12.9519934647246 12.9802699264822 14.2552219904289 + 22.6689373428172 22.7025772448396 22.7195295156640 + 31.4252400117270 31.4580700614702 34.4701801956356 + 5.004392479252870E-002 0.123947419652833 0.417652338749138 + 0.786546337485496 0.795628583870652 1.19798770338769 + 2.27162717978015 2.28832679766862 3.08918642708216 + 4.39344014564446 4.41473913849358 4.42554685832738 + 5.38786217091124 5.41310805428367 7.71834867611628 + 10.7428289852127 10.7785899407154 10.7967615212323 + 12.2214395837880 12.2592459032144 22.4022802985454 + 26.7225609832295 26.7700179850671 26.7940219005029 + 28.3925123859336 28.4373672000115 0.352860999719472 + 1.08851025439189 2.03261709424101 2.04292616694436 + 2.64109346810629 5.41150862616177 5.43070615314155 + 6.08095152458561 9.33152308303246 9.35432367517794 + 9.36582389677737 12.9519934647247 12.9802699264821 + 14.2552219904293 22.6689373428171 22.7025772448397 + 22.7195295156641 31.4252400117272 31.4580700614703 + 34.4701801956356 0.349755806259450 1.09310318150191 + 2.02375271145945 2.03903840154636 2.65273261292159 + 5.39500387774972 5.42346739065673 6.08084541913413 + 9.31600705131493 9.34431519402788 9.36150365122571 + 12.9276214895830 12.9696153373212 14.2361725856981 + 22.6460205464074 22.6878158325397 22.7131622552072 + 31.3968117313258 31.4457172899763 34.4430333644870 + 0.792175054061063 2.28188711982889 4.40536826925764 + 4.42148181405203 5.40334744409996 10.7628474703215 + 10.7899249414561 12.2448066989350 26.7491636456578 + 26.7849994215808 28.4203981298250 + @CHECKOUT-I, Total execution time (CPU/WALL): 89.30/ 241.16 seconds. +--executable xvtran finished with status 0 in 241.25 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185468 + PPPH 1579833 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823687 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18988615 + PPPH 818404 + PPHH 9347 + PHPH 7138 + PHHH 189 + HHHH 4 + + TOTAL 19823697 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37147936 + PPPH1H 1614589 + PPPH2H 801134 + PPHH 35248 + PHPH1P 6994 + PHPH2P 22824 + PHHH1P 329 + PHHH2P 530 + HHHH 9 + + TOTAL 39629593 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812378289532 a.u. + E2(AA) = -0.034300899735 a.u. + E2(BB) = -0.004842649913 a.u. + E2(AB) = -0.130247733189 a.u. + E2(SINGLE) = -0.004421733014 a.u. + E2(TOT) = -0.169391282837 a.u. + Total MP2 energy = -74.986191305383 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01373 [ 4 2 117 47]-0.01373 [ 4 3 117 72]-0.01321 +[ 3 2 72 44]-0.01188 [ 4 2 117 44]-0.01188 [ 4 2 114 44]-0.01104 +[ 3 2 69 44]-0.01104 [ 4 2 114 47]-0.01098 [ 3 2 69 47]-0.01098 +[ 4 3 159 9] 0.01079 [ 4 3 114 72]-0.01053 [ 4 3 117 69]-0.01053 +[ 4 3 162 15] 0.01048 [ 4 3 114 69]-0.00962 [ 4 2 139 10]-0.00943 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0799198443. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 45 6]-0.00829 [ 2 1 42 6]-0.00789 [ 2 1 45 12] 0.00784 +[ 2 1 139 113] 0.00755 [ 2 1 93 67] 0.00755 [ 2 1 96 67]-0.00659 +[ 2 1 142 113]-0.00659 [ 2 1 42 12] 0.00613 [ 2 1 139 112]-0.00602 +[ 2 1 93 66]-0.00602 [ 2 1 48 12] 0.00547 [ 2 1 142 112] 0.00510 +[ 2 1 96 66] 0.00510 [ 2 1 93 68] 0.00490 [ 2 1 139 114] 0.00490 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0319773673. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02239 [ 2 2 44 42]-0.01839 [ 2 2 44 45]-0.01824 +[ 2 2 47 42]-0.01789 [ 3 2 72 45]-0.01648 [ 4 2 117 45]-0.01648 +[ 3 2 72 42]-0.01362 [ 4 2 117 42]-0.01362 [ 2 1 47 6]-0.01326 +[ 2 1 139 113] 0.01315 [ 2 1 94 67] 0.01315 [ 2 2 47 48]-0.01300 +[ 4 2 114 45]-0.01298 [ 3 2 69 45]-0.01298 [ 2 2 50 45]-0.01284 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1533335683. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 16.50/ 47.72 seconds. +--executable xintprc finished with status 0 in 47.93 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.173875920033 a.u. + transposing abij + The total correlation energy is -0.186012572021 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.72457842E-02. + Largest element of DIIS residual : -0.72457842E-02. + transposing abij + The total correlation energy is -0.188954576800 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.36271663E-02. + Largest element of DIIS residual : -0.20944297E-02. + transposing abij + The total correlation energy is -0.190077284717 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.98312972E-03. + Largest element of DIIS residual : -0.78237751E-03. + transposing abij + The total correlation energy is -0.190280445646 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.55920490E-03. + Largest element of DIIS residual : -0.33699233E-03. + transposing abij + The total correlation energy is -0.190329308761 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.23137686E-03. + Largest element of DIIS residual : -0.13464576E-03. + transposing abij + The total correlation energy is -0.190343228976 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : -0.83662298E-04. + Largest element of DIIS residual : 0.52119858E-04. + transposing abij + The total correlation energy is -0.190350369740 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.37443984E-04. + Largest element of DIIS residual : -0.19203632E-04. + transposing abij + The total correlation energy is -0.190353466344 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.13006855E-04. + Largest element of DIIS residual : -0.82122102E-05. + transposing abij + The total correlation energy is -0.190353470266 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.70471072E-05. + Largest element of DIIS residual : -0.26345088E-05. + transposing abij + The total correlation energy is -0.190353301942 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.17598604E-05. + Largest element of DIIS residual : 0.11272945E-05. + transposing abij + The total correlation energy is -0.190353220978 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.81395011E-06. + Largest element of DIIS residual : -0.47378625E-06. + transposing abij + The total correlation energy is -0.190353237132 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.23868167E-06. + Largest element of DIIS residual : 0.19896203E-06. + transposing abij + The total correlation energy is -0.190353229686 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.85944164E-07. + Largest element of DIIS residual : -0.69925511E-07. + transposing abij + The total correlation energy is -0.190353231855 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.41384623E-07. + Largest element of DIIS residual : 0.22371818E-07. + transposing abij + The total correlation energy is -0.190353232567 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.21599619E-07. + Largest element of DIIS residual : -0.13175337E-07. + transposing abij + The total correlation energy is -0.190353233468 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.64284463E-08. + Largest element of DIIS residual : 0.49675791E-08. + transposing abij + The total correlation energy is -0.190353233939 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.33448450E-08. + Largest element of DIIS residual : -0.40523984E-08. + transposing abij + The total correlation energy is -0.190353234206 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.17938606E-08. + Largest element of DIIS residual : -0.16030936E-08. + transposing abij + The total correlation energy is -0.190353234339 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.99825413E-09. + Largest element of DIIS residual : 0.43074526E-09. + transposing abij + The total correlation energy is -0.190353234381 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : 0.65945972E-09. + Largest element of DIIS residual : -0.22963302E-09. + transposing abij + The total correlation energy is -0.190353234398 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.30450766E-09. + Largest element of DIIS residual : -0.25648026E-09. + transposing abij + The total correlation energy is -0.190353234406 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : 0.25543055E-09. + Largest element of DIIS residual : 0.13736648E-09. + transposing abij + The total correlation energy is -0.190353234416 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.14892760E-09. + Largest element of DIIS residual : -0.37861565E-10. + transposing abij + The total correlation energy is -0.190353234419 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : -0.39825815E-10. + Largest element of DIIS residual : 0.24877939E-10. + Amplitude equations converged in 24iterations. + The total correlation energy is -0.190353234422 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01439 [ 1 16 ]-0.01373 [ 1 8 ] 0.01313 +[ 2 47 ] 0.01061 [ 2 44 ] 0.00990 [ 1 14 ]-0.00934 +[ 1 5 ]-0.00779 [ 1 21 ]-0.00617 [ 1 7 ]-0.00584 +[ 2 50 ] 0.00554 [ 4 114 ]-0.00478 [ 3 69 ]-0.00478 +[ 2 49 ]-0.00460 [ 2 43 ] 0.00389 [ 2 55 ] 0.00382 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0344905435. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01442 [ 4 2 117 47]-0.01442 [ 4 3 117 72]-0.01429 +[ 3 2 72 44]-0.01244 [ 4 2 117 44]-0.01244 [ 4 2 114 47]-0.01191 +[ 3 2 69 47]-0.01191 [ 4 2 114 44]-0.01184 [ 3 2 69 44]-0.01184 +[ 4 3 114 72]-0.01168 [ 4 3 117 69]-0.01168 [ 4 3 159 9] 0.01101 +[ 4 3 114 69]-0.01086 [ 4 3 162 15] 0.01050 [ 4 2 139 10]-0.01037 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0841385030. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 42 ]-0.02375 [ 1 6 ]-0.01698 [ 2 41 ]-0.01551 +[ 1 3 ] 0.01399 [ 1 7 ]-0.01309 [ 1 13 ] 0.01160 +[ 2 45 ]-0.01039 [ 1 5 ] 0.00624 [ 1 12 ] 0.00582 +[ 1 19 ] 0.00514 [ 2 47 ] 0.00416 [ 2 53 ]-0.00314 +[ 2 44 ] 0.00278 [ 2 54 ] 0.00214 [ 2 59 ] 0.00130 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 63 symmetry allowed elements): 0.0429690999. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 93 67] 0.00967 [ 2 1 139 113] 0.00967 [ 2 1 42 6]-0.00778 +[ 2 1 139 112]-0.00775 [ 2 1 93 66]-0.00775 [ 2 1 45 6]-0.00752 +[ 2 1 96 67]-0.00719 [ 2 1 142 113]-0.00719 [ 2 1 45 12] 0.00659 +[ 2 1 93 68] 0.00622 [ 2 1 139 114] 0.00622 [ 2 1 142 112] 0.00559 +[ 2 1 96 66] 0.00559 [ 2 1 138 113]-0.00537 [ 2 1 92 67]-0.00537 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0348373005. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02571 [ 2 2 47 42]-0.02211 [ 2 2 44 42]-0.02174 +[ 2 2 44 45]-0.02123 [ 3 2 72 45]-0.01833 [ 4 2 117 45]-0.01833 +[ 3 1 9 67]-0.01708 [ 4 1 159 67] 0.01708 [ 3 1 159 113] 0.01708 +[ 4 1 9 113] 0.01708 [ 2 1 94 67] 0.01667 [ 2 1 139 113] 0.01667 +[ 3 2 72 42]-0.01623 [ 4 2 117 42]-0.01623 [ 4 2 114 42]-0.01551 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1840306925. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.173875920033 -74.986254209565 DIIS + 1 -0.186012572021 -74.998390861553 DIIS + 2 -0.188954576800 -75.001332866332 DIIS + 3 -0.190077284717 -75.002455574250 DIIS + 4 -0.190280445646 -75.002658735178 DIIS + 5 -0.190329308761 -75.002707598293 DIIS + 6 -0.190343228976 -75.002721518508 DIIS + 7 -0.190350369740 -75.002728659273 DIIS + 8 -0.190353466344 -75.002731755876 DIIS + 9 -0.190353470266 -75.002731759799 DIIS + 10 -0.190353301942 -75.002731591474 DIIS + 11 -0.190353220978 -75.002731510511 DIIS + 12 -0.190353237132 -75.002731526665 DIIS + 13 -0.190353229686 -75.002731519218 DIIS + 14 -0.190353231855 -75.002731521388 DIIS + 15 -0.190353232567 -75.002731522099 DIIS + 16 -0.190353233468 -75.002731523000 DIIS + 17 -0.190353233939 -75.002731523472 DIIS + 18 -0.190353234206 -75.002731523739 DIIS + 19 -0.190353234339 -75.002731523872 DIIS + 20 -0.190353234381 -75.002731523914 DIIS + 21 -0.190353234398 -75.002731523930 DIIS + 22 -0.190353234406 -75.002731523938 DIIS + 23 -0.190353234416 -75.002731523948 DIIS + 24 -0.190353234422 -75.002731523954 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.81237828953233 a.u. + The correlation energy is -0.19035323442181 a.u. + The total energy is -75.00273152395414 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 7992.56/ 1508.45 seconds. +--executable xvcc finished with status 0 in 1508.60 seconds (walltime). + The final electronic energy is -75.002731523954139 a.u. + This computation required 1868.81 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 03:18:08 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aV6Z-MOLP_CCSDpT.txt b/O/NR/CFOUR-CFOUR/FC/aV6Z-MOLP_CCSDpT.txt new file mode 100644 index 0000000..022d369 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aV6Z-MOLP_CCSDpT.txt @@ -0,0 +1,1708 @@ +Starting run at: Mon Mar 25 01:57:14 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra321 + Mon Mar 25 01:57:15 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aV6Z-MOLP + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 189 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.26/ 2.13 seconds. +--executable xjoda finished with status 0 in 2.18 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 7 1 1 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 17 8 + 570800.000000000 5.550000000000000E-006 -1.260000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 85480.0000000000 4.311000000000000E-005 -9.770000000000000E-006 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 19460.0000000000 2.266700000000000E-004 -5.148000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 5512.00000000000 9.563700000000000E-004 -2.169600000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1798.00000000000 3.473200000000000E-003 -7.916200000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 648.900000000000 1.119778000000000E-002 -2.559000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 253.100000000000 3.238766000000000E-002 -7.533130000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 104.900000000000 8.285977000000000E-002 -1.978897000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 45.6500000000000 0.179583810000000 -4.606288000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 20.6200000000000 0.305221100000000 -8.919560000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 9.58700000000000 0.340893490000000 -0.137542160000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.49300000000000 0.177426110000000 -0.105119480000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.83700000000000 2.049107000000000E-002 0.144771430000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.834900000000000 -9.680700000000000E-004 0.441463360000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.365800000000000 1.057150000000000E-003 0.444681450000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.157000000000000 -9.721000000000000E-005 0.128242590000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.935000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 11 7 + 525.600000000000 1.666400000000000E-004 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 124.600000000000 1.433360000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 40.3400000000000 7.547620000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.1800000000000 2.859456000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.24500000000000 8.438858000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.73200000000000 0.187483420000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.22700000000000 0.297905790000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.549200000000000 0.338557550000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.241800000000000 0.247260930000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.102500000000000 7.003350000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 3.380000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 6 6 + 8.25300000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 3.59700000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.56800000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.684000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.298000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.115000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 5 5 + 5.43000000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2.41600000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.07500000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.478000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.195000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 5.21100000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.19000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.920000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.406000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 3.87200000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.50500000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.748000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 2.77300000000000 1.00000000000000 0.000000000000000E+000 + 1.34500000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.13/ 0.13 SECONDS. + @TWOEL-I, 482406 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 4119751 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 2366886 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 10122387 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 17091430. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 57.09/ 57.80 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 57.25/ 58.20 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 58.25 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.42/ 0.12 seconds. +--executable xvmol2ja finished with status 0 in 0.17 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 189 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 40 + 2 26 + 3 26 + 4 20 + 5 26 + 6 20 + 7 20 + 8 11 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 2725225 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 20 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.713223770777105 0.9132481824D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.400249111794508 0.9131517011D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.485478429542169 0.2343419397D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.629451163961647 0.2335374962D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.390923257112050 0.1618898438D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.795286151591270 0.5730534016D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.812048488090227 0.8736439052D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.812324826864739 0.1301361247D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.812359659898789 0.1021676393D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.812377583909651 0.3556396298D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.812378284235606 0.1167374950D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.812378289354356 0.6469269256D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.812378289524418 0.2227295641D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.812378289532532 0.4593682915D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.812378289532177 0.4083091648D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.812378289531893 0.1273756592D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.812378289532191 0.4063363672D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.812378289532333 0.7722449591D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.812378289532333 0.6600536212D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 10 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 6 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 2 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + @PRJDEN-I, Basis set contains h and/or higher angular momentum functions. + Analysis of density matrix symmetry not available. + Check irreps of the molecular orbitals in the full point group + for presence of an asymmetric solution. + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7059355555 -563.4371510568 Ag Ag (1) + 2 2 -1.4043529642 -38.2143869387 Ag Ag (1) + 3 67 -0.7027008826 -19.1214631323 u B3u (3) + 4 113 -0.7027008826 -19.1214631323 u B1u (5) + 5 41 -0.6065334711 -16.5046148260 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 114 0.0777291157 2.1151167698 u B1u (5) + 7 68 0.0777291157 2.1151167698 u B3u (3) + 8 42 0.0813668539 2.2141046584 Au B2u (2) + 9 3 0.1029478000 2.8013520563 Ag Ag (1) + 10 159 0.3417016821 9.2981754800 g B2g (7) + 11 4 0.3417016821 9.2981754800 g Ag (1) + 12 69 0.3437242848 9.3532132975 u B3u (3) + 13 115 0.3437242848 9.3532132975 u B1u (5) + 14 139 0.3484108771 9.4807419569 g B3g (6) + 15 93 0.3484108771 9.4807419569 g B1g (4) + 16 5 0.3505271896 9.5383297483 Ag Ag (1) + 17 43 0.3596517458 9.7866215445 Au B2u (2) + 18 6 0.5755716802 15.6621016648 Ag Ag (1) + 19 70 0.7814474260 21.2642655161 u B3u (3) + 20 116 0.7814474260 21.2642655161 u B1u (5) + 21 44 0.7886468359 21.4601714202 u B2u (2) + 22 179 0.7886468359 21.4601714202 u Au (8) + 23 117 0.7929488811 21.5772360215 u B1u (5) + 24 71 0.7929488811 21.5772360215 u B3u (3) + 25 45 0.7943800735 21.6161807443 Au B2u (2) + 26 160 1.0313648608 28.0648646526 g B2g (7) + 27 7 1.0313648608 28.0648646526 g Ag (1) + 28 94 1.0539640253 28.6798191817 g B1g (4) + 29 140 1.0539640253 28.6798191817 g B3g (6) + 30 8 1.0605357947 28.8586461201 Ag Ag (1) + 31 72 1.0909492312 29.6862377989 u B3u (3) + 32 118 1.0909492312 29.6862377989 u B1u (5) + 33 46 1.1284296409 30.7061315988 Au B2u (2) + 34 9 2.0143832647 54.8141553309 g Ag (1) + 35 161 2.0143832647 54.8141553309 g B2g (7) + 36 95 2.0254461880 55.1151927775 g B1g (4) + 37 141 2.0254461880 55.1151927775 g B3g (6) + 38 10 2.0333860828 55.3312482986 g Ag (1) + 39 162 2.0333860828 55.3312482986 g B2g (7) + 40 142 2.0381672860 55.4613514529 g B3g (6) + 41 96 2.0381672860 55.4613514529 g B1g (4) + 42 11 2.0397635182 55.5047871387 Ag Ag (1) + 43 12 2.0514110055 55.8217313806 Ag Ag (1) + 44 119 2.2382029810 60.9045994427 u B1u (5) + 45 73 2.2382029810 60.9045994427 u B3u (3) + 46 47 2.2585509261 61.4582951793 u B2u (2) + 47 180 2.2585509261 61.4582951793 u Au (8) + 48 120 2.2705171359 61.7839123017 u B1u (5) + 49 74 2.2705171359 61.7839123017 u B3u (3) + 50 48 2.2744440849 61.8907700160 Au B2u (2) + 51 163 2.5265087301 68.7497977194 g B2g (7) + 52 13 2.5265087301 68.7497977194 g Ag (1) + 53 97 2.5697757277 69.9271525771 g B1g (4) + 54 143 2.5697757277 69.9271525771 g B3g (6) + 55 14 2.5829134401 70.2846479087 Ag Ag (1) + 56 121 2.9729828219 80.8989754090 u B1u (5) + 57 75 2.9729828219 80.8989754090 u B3u (3) + 58 49 3.0329479080 82.5307083581 Au B2u (2) + 59 122 4.3798291247 119.1812095387 u B1u (5) + 60 76 4.3798291247 119.1812095387 u B3u (3) + 61 50 4.3943565269 119.5765202490 B2u (2) + 62 181 4.3943565269 119.5765202490 Au (8) + 63 123 4.4056601564 119.8841076453 u B1u (5) + 64 77 4.4056601564 119.8841076453 u B3u (3) + 65 51 4.4137378709 120.1039134327 u B2u (2) + 66 182 4.4137378709 120.1039134327 u Au (8) + 67 124 4.4185863201 120.2358464421 u B1u (5) + 68 78 4.4185863201 120.2358464421 u B3u (3) + 69 52 4.4202028039 120.2798332019 Au B2u (2) + 70 79 5.3148706276 144.6249823692 u B3u (3) + 71 125 5.3148706276 144.6249823692 u B1u (5) + 72 53 5.3519539289 145.6340702974 u B2u (2) + 73 183 5.3519539289 145.6340702974 u Au (8) + 74 164 5.3588293967 145.8211612888 g B2g (7) + 75 15 5.3588293967 145.8211612888 g Ag (1) + 76 126 5.3738643724 146.2302837764 u B1u (5) + 77 80 5.3738643724 146.2302837764 u B3u (3) + 78 54 5.3810636800 146.4261868959 Au B2u (2) + 79 98 5.3836610291 146.4968643585 g B1g (4) + 80 144 5.3836610291 146.4968643585 g B3g (6) + 81 16 5.4013390962 146.9779090208 g Ag (1) + 82 165 5.4013390962 146.9779090208 g B2g (7) + 83 99 5.4119307000 147.2661212126 g B1g (4) + 84 145 5.4119307000 147.2661212126 g B3g (6) + 85 17 5.4154592571 147.3621381329 Ag Ag (1) + 86 166 5.9454636184 161.7842900108 g B2g (7) + 87 18 5.9454636184 161.7842900109 g Ag (1) + 88 100 6.0028892434 163.3469207111 g B1g (4) + 89 146 6.0028892434 163.3469207111 g B3g (6) + 90 19 6.0215115694 163.8536599622 Ag Ag (1) + 91 20 6.2779055096 170.8304937698 Ag Ag (1) + 92 81 7.6147491130 207.2078576093 u B3u (3) + 93 127 7.6147491130 207.2078576093 u B1u (5) + 94 55 7.6899843500 209.2551124883 Au B2u (2) + 95 167 9.2966275199 252.9740957704 XXXX XXXX (7) + 96 21 9.2966275199 252.9740957704 XXXX XXXX (1) + 97 101 9.3152621064 253.4811686494 XXXX XXXX (4) + 98 147 9.3152621064 253.4811686494 XXXX XXXX (6) + 99 168 9.3305133814 253.8961769410 g B2g (7) + 100 22 9.3305133814 253.8961769410 g Ag (1) + 101 102 9.3423791609 254.2190612146 g B1g (4) + 102 148 9.3423791609 254.2190612146 g B3g (6) + 103 169 9.3508569653 254.4497540017 g B2g (7) + 104 23 9.3508569653 254.4497540017 g Ag (1) + 105 103 9.3559446241 254.5881962350 g B1g (4) + 106 149 9.3559446241 254.5881962350 g B3g (6) + 107 24 9.3576406806 254.6343482781 Ag Ag (1) + 108 128 10.7079549954 291.3782688104 u B1u (5) + 109 82 10.7079549954 291.3782688104 u B3u (3) + 110 56 10.7345140774 292.1009781732 B2u (2) + 111 184 10.7345140774 292.1009781732 Au (8) + 112 83 10.7551586266 292.6627449169 u B3u (3) + 113 129 10.7551586266 292.6627449169 u B1u (5) + 114 57 10.7698998079 293.0638728530 u B2u (2) + 115 185 10.7698998079 293.0638728530 u Au (8) + 116 84 10.7787430435 293.3045095266 u B3u (3) + 117 130 10.7787430435 293.3045095266 u B1u (5) + 118 58 10.7816905889 293.3847163135 Au B2u (2) + 119 131 12.1329681992 330.1548494488 u B1u (5) + 120 85 12.1329681992 330.1548494489 u B3u (3) + 121 59 12.1819668491 331.4881704982 u B2u (2) + 122 186 12.1819668491 331.4881704982 u Au (8) + 123 132 12.2111663679 332.2827297976 u B1u (5) + 124 86 12.2111663679 332.2827297976 u B3u (3) + 125 60 12.2208467139 332.5461454056 Au B2u (2) + 126 170 12.8655490765 350.0893885714 g B2g (7) + 127 25 12.8655490765 350.0893885714 g Ag (1) + 128 104 12.9039267062 351.1336969691 g B1g (4) + 129 150 12.9039267062 351.1336969691 g B3g (6) + 130 171 12.9312041947 351.8759551668 g B2g (7) + 131 26 12.9312041947 351.8759551668 g Ag (1) + 132 151 12.9475244986 352.3200532118 g B3g (6) + 133 105 12.9475244986 352.3200532118 g B1g (4) + 134 27 12.9529575981 352.4678953651 Ag Ag (1) + 135 28 14.1301215040 384.5001537342 g Ag (1) + 136 172 14.1301215040 384.5001537342 g B2g (7) + 137 106 14.1925659938 386.1993546858 g B1g (4) + 138 152 14.1925659938 386.1993546858 g B3g (6) + 139 29 14.2133585600 386.7651491769 Ag Ag (1) + 140 30 19.6707845241 535.2692594647 Ag Ag (1) + 141 87 22.3344571974 607.7514778289 u B3u (3) + 142 133 22.3344571974 607.7514778289 u B1u (5) + 143 61 22.3978248101 609.4757982342 Au B2u (2) + 144 173 22.6102670834 615.2566463825 XXXX XXXX (7) + 145 31 22.6102670834 615.2566463825 XXXX XXXX (1) + 146 153 22.6388102205 616.0333446301 XXXX XXXX (6) + 147 107 22.6388102205 616.0333446301 XXXX XXXX (4) + 148 174 22.6621676021 616.6689312970 g B2g (7) + 149 32 22.6621676021 616.6689312970 g Ag (1) + 150 108 22.6803373457 617.1633551540 g B1g (4) + 151 154 22.6803373457 617.1633551540 g B3g (6) + 152 175 22.6933174660 617.5165621856 g B2g (7) + 153 33 22.6933174660 617.5165621856 g Ag (1) + 154 109 22.7011062815 617.7285066306 g B1g (4) + 155 155 22.7011062815 617.7285066306 g B3g (6) + 156 34 22.7037026822 617.7991582836 Ag Ag (1) + 157 134 26.6712600631 725.7618833386 u B1u (5) + 158 88 26.6712600631 725.7618833386 u B3u (3) + 159 187 26.7072797419 726.7420286277 Au (8) + 160 62 26.7072797419 726.7420286277 B2u (2) + 161 135 26.7352625908 727.5034806583 u B1u (5) + 162 89 26.7352625908 727.5034806583 u B3u (3) + 163 188 26.7552344788 728.0469433582 u Au (8) + 164 63 26.7552344788 728.0469433582 u B2u (2) + 165 90 26.7672116764 728.3728594758 u B3u (3) + 166 136 26.7672116764 728.3728594758 u B1u (5) + 167 64 26.7712031242 728.4814722921 Au B2u (2) + 168 137 28.3189366691 770.5974431840 u B1u (5) + 169 91 28.3189366691 770.5974431840 u B3u (3) + 170 65 28.3678307195 771.9279179336 u B2u (2) + 171 189 28.3678307195 771.9279179336 u Au (8) + 172 92 28.3971158754 772.7248075401 u B3u (3) + 173 138 28.3971158754 772.7248075401 u B1u (5) + 174 66 28.4068676098 772.9901657222 Au B2u (2) + 175 176 31.3343370436 852.6506588779 g B2g (7) + 176 35 31.3343370436 852.6506588780 g Ag (1) + 177 110 31.3766342649 853.8016247831 g B1g (4) + 178 156 31.3766342649 853.8016247831 g B3g (6) + 179 177 31.4067944111 854.6223240842 g B2g (7) + 180 36 31.4067944111 854.6223240842 g Ag (1) + 181 111 31.4248711592 855.1142174099 g B1g (4) + 182 157 31.4248711592 855.1142174099 g B3g (6) + 183 37 31.4308936621 855.2780980444 Ag Ag (1) + 184 178 34.3778962122 935.4701143149 g B2g (7) + 185 38 34.3778962122 935.4701143149 g Ag (1) + 186 158 34.4310698591 936.9170428078 g B3g (6) + 187 112 34.4310698591 936.9170428078 g B1g (4) + 188 39 34.4488375778 937.4005270133 Ag Ag (1) + 189 40 99.3743489717 2704.1135099952 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6329393662 -561.4508237629 Ag Ag (1) + 2 2 -1.0854923526 -29.5377485855 Ag Ag (1) + 3 41 -0.5269453854 -14.3389129124 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 67 0.0500439248 1.3617644244 u B3u (3) + 5 113 0.0500439248 1.3617644244 u B1u (5) + 6 42 0.0821638731 2.2357926528 Au B2u (2) + 7 3 0.1099767663 2.9926199516 Ag Ag (1) + 8 68 0.1239474197 3.3727807576 u B3u (3) + 9 114 0.1239474197 3.3727807576 u B1u (5) + 10 159 0.3497558063 9.5173393405 g B2g (7) + 11 4 0.3497558063 9.5173393405 g Ag (1) + 12 93 0.3528609997 9.6018359503 g B1g (4) + 13 139 0.3528609997 9.6018359503 g B3g (6) + 14 5 0.3541074784 9.6357543602 Ag Ag (1) + 15 43 0.3661957686 9.9646934595 Au B2u (2) + 16 69 0.4176523387 11.3648979176 u B3u (3) + 17 115 0.4176523387 11.3648979176 u B1u (5) + 18 6 0.6056518022 16.4806233976 Ag Ag (1) + 19 116 0.7865463375 21.4030139512 u B1u (5) + 20 70 0.7865463375 21.4030139512 u B3u (3) + 21 44 0.7921750541 21.5561791160 u B2u (2) + 22 179 0.7921750541 21.5561791160 u Au (8) + 23 117 0.7956285839 21.6501544397 u B1u (5) + 24 71 0.7956285839 21.6501544397 u B3u (3) + 25 45 0.7967843672 21.6816049026 Au B2u (2) + 26 7 1.0879659262 29.6050579431 Ag Ag (1) + 27 94 1.0885102544 29.6198698671 g B1g (4) + 28 140 1.0885102544 29.6198698671 g B3g (6) + 29 160 1.0931031815 29.7448497676 g B2g (7) + 30 8 1.0931031815 29.7448497676 g Ag (1) + 31 46 1.1461705850 31.1888872291 Au B2u (2) + 32 72 1.1979877034 32.5989027054 u B3u (3) + 33 118 1.1979877034 32.5989027054 u B1u (5) + 34 9 2.0237527115 55.0691109383 g Ag (1) + 35 161 2.0237527115 55.0691109383 g B2g (7) + 36 95 2.0326170942 55.3103230568 g B1g (4) + 37 141 2.0326170942 55.3103230568 g B3g (6) + 38 10 2.0390384015 55.4850557118 g Ag (1) + 39 162 2.0390384015 55.4850557118 g B2g (7) + 40 96 2.0429261669 55.5908471866 g B1g (4) + 41 142 2.0429261669 55.5908471866 g B3g (6) + 42 11 2.0442273808 55.6262550144 Ag Ag (1) + 43 12 2.1097956859 57.4104593058 Ag Ag (1) + 44 73 2.2716271798 61.8141181309 u B3u (3) + 45 119 2.2716271798 61.8141181309 u B1u (5) + 46 47 2.2818871198 62.0933052932 u B2u (2) + 47 180 2.2818871198 62.0933052932 u Au (8) + 48 120 2.2883267977 62.2685378359 u B1u (5) + 49 74 2.2883267977 62.2685378359 u B3u (3) + 50 48 2.2904705067 62.3268711252 Au B2u (2) + 51 13 2.6387544063 71.8041578484 Ag Ag (1) + 52 97 2.6410934681 71.8678069559 g B1g (4) + 53 143 2.6410934681 71.8678069559 g B3g (6) + 54 163 2.6527326129 72.1845241879 g B2g (7) + 55 14 2.6527326129 72.1845241879 g Ag (1) + 56 49 3.0601810343 83.2717593989 Au B2u (2) + 57 121 3.0891864271 84.0610362614 u B1u (5) + 58 75 3.0891864271 84.0610362614 u B3u (3) + 59 122 4.3934401456 119.5515842481 u B1u (5) + 60 76 4.3934401456 119.5515842481 u B3u (3) + 61 50 4.4053682693 119.8761649930 B2u (2) + 62 181 4.4053682693 119.8761649930 Au (8) + 63 77 4.4147391385 120.1311593085 u B3u (3) + 64 123 4.4147391385 120.1311593085 u B1u (5) + 65 51 4.4214818141 120.3146368383 u B2u (2) + 66 182 4.4214818141 120.3146368383 u Au (8) + 67 124 4.4255468583 120.4252523166 u B1u (5) + 68 78 4.4255468583 120.4252523166 u B3u (3) + 69 52 4.4269050878 120.4622116203 Au B2u (2) + 70 79 5.3878621709 146.6111832390 u B3u (3) + 71 125 5.3878621709 146.6111832390 u B1u (5) + 72 164 5.3950038777 146.8055189619 g B2g (7) + 73 15 5.3950038777 146.8055189619 g Ag (1) + 74 53 5.4033474441 147.0325589448 u B2u (2) + 75 183 5.4033474441 147.0325589448 u Au (8) + 76 98 5.4115086262 147.2546359989 g B1g (4) + 77 144 5.4115086262 147.2546359989 g B3g (6) + 78 126 5.4131080543 147.2981586507 u B1u (5) + 79 80 5.4131080543 147.2981586507 u B3u (3) + 80 54 5.4163697616 147.3869142195 Au B2u (2) + 81 165 5.4234673907 147.5800505246 g B2g (7) + 82 16 5.4234673907 147.5800505246 g Ag (1) + 83 145 5.4307061531 147.7770272659 g B3g (6) + 84 99 5.4307061531 147.7770272659 g B1g (4) + 85 17 5.4331293397 147.8429655255 Ag Ag (1) + 86 166 6.0808454191 165.4682160962 g B2g (7) + 87 18 6.0808454191 165.4682160962 g Ag (1) + 88 100 6.0809515246 165.4711033723 g B1g (4) + 89 146 6.0809515246 165.4711033723 g B3g (6) + 90 19 6.0813947351 165.4831637432 Ag Ag (1) + 91 20 6.3481979861 172.7432492981 Ag Ag (1) + 92 127 7.7183486761 210.0269450407 u B1u (5) + 93 81 7.7183486761 210.0269450407 u B3u (3) + 94 55 7.7203465634 210.0813103166 Au B2u (2) + 95 167 9.3160070513 253.5014396304 XXXX XXXX (7) + 96 21 9.3160070513 253.5014396304 XXXX XXXX (1) + 97 101 9.3315230830 253.9236523183 XXXX XXXX (4) + 98 147 9.3315230830 253.9236523183 XXXX XXXX (6) + 99 168 9.3443151940 254.2717433551 g B2g (7) + 100 22 9.3443151940 254.2717433551 g Ag (1) + 101 102 9.3543236752 254.5440879730 g B1g (4) + 102 148 9.3543236752 254.5440879730 g B3g (6) + 103 169 9.3615036512 254.7394650540 g B2g (7) + 104 23 9.3615036512 254.7394650540 g Ag (1) + 105 103 9.3658238968 254.8570249121 g B1g (4) + 106 149 9.3658238968 254.8570249121 g B3g (6) + 107 24 9.3672660056 254.8962666871 Ag Ag (1) + 108 128 10.7428289852 292.3272383173 u B1u (5) + 109 82 10.7428289852 292.3272383173 u B3u (3) + 110 56 10.7628474703 292.8719689906 B2u (2) + 111 184 10.7628474703 292.8719689906 Au (8) + 112 83 10.7785899407 293.3003433882 u B3u (3) + 113 129 10.7785899407 293.3003433882 u B1u (5) + 114 57 10.7899249415 293.6087844392 u B2u (2) + 115 185 10.7899249415 293.6087844392 u Au (8) + 116 130 10.7967615212 293.7948172326 u B1u (5) + 117 84 10.7967615212 293.7948172326 u B3u (3) + 118 58 10.7990462518 293.8569879121 Au B2u (2) + 119 131 12.2214395838 332.5622782144 u B1u (5) + 120 85 12.2214395838 332.5622782144 u B3u (3) + 121 59 12.2448066989 333.1981297436 u B2u (2) + 122 186 12.2448066989 333.1981297436 u Au (8) + 123 132 12.2592459032 333.5910404672 u B1u (5) + 124 86 12.2592459032 333.5910404672 u B3u (3) + 125 60 12.2640998129 333.7231220637 Au B2u (2) + 126 170 12.9276214896 351.7784648031 g B2g (7) + 127 25 12.9276214896 351.7784648031 g Ag (1) + 128 104 12.9519934647 352.4416599629 g B1g (4) + 129 150 12.9519934647 352.4416599629 g B3g (6) + 130 171 12.9696153373 352.9211754944 g B2g (7) + 131 26 12.9696153373 352.9211754944 g Ag (1) + 132 151 12.9802699265 353.2111016050 g B3g (6) + 133 105 12.9802699265 353.2111016050 g B1g (4) + 134 27 12.9838347423 353.3081051760 Ag Ag (1) + 135 28 14.2361725857 387.3859503780 g Ag (1) + 136 172 14.2361725857 387.3859503780 g B2g (7) + 137 106 14.2552219904 387.9043110337 g B1g (4) + 138 152 14.2552219904 387.9043110337 g B3g (6) + 139 29 14.2620818606 388.0909775920 Ag Ag (1) + 140 30 19.7231966715 536.6954665016 Ag Ag (1) + 141 87 22.4022802985 609.5970382379 u B3u (3) + 142 133 22.4022802985 609.5970382380 u B1u (5) + 143 61 22.4192362833 610.0584340405 Au B2u (2) + 144 173 22.6460205464 616.2295475726 XXXX XXXX (7) + 145 31 22.6460205464 616.2295475726 XXXX XXXX (1) + 146 153 22.6689373428 616.8531453060 XXXX XXXX (6) + 147 107 22.6689373428 616.8531453060 XXXX XXXX (4) + 148 174 22.6878158325 617.3668551278 g B2g (7) + 149 32 22.6878158325 617.3668551278 g Ag (1) + 150 108 22.7025772448 617.7685335774 g B1g (4) + 151 154 22.7025772448 617.7685335774 g B3g (6) + 152 175 22.7131622552 618.0565663529 g B2g (7) + 153 33 22.7131622552 618.0565663529 g Ag (1) + 154 109 22.7195295157 618.2298283183 g B1g (4) + 155 155 22.7195295157 618.2298283184 g B3g (6) + 156 34 22.7216546246 618.2876554723 Ag Ag (1) + 157 134 26.7225609832 727.1578523445 u B1u (5) + 158 88 26.7225609832 727.1578523445 u B3u (3) + 159 187 26.7491636457 727.8817475913 Au (8) + 160 62 26.7491636457 727.8817475913 B2u (2) + 161 135 26.7700179851 728.4492230166 u B1u (5) + 162 89 26.7700179851 728.4492230166 u B3u (3) + 163 188 26.7849994216 728.8568886294 u Au (8) + 164 63 26.7849994216 728.8568886294 u B2u (2) + 165 90 26.7940219005 729.1024027626 u B3u (3) + 166 136 26.7940219005 729.1024027626 u B1u (5) + 167 64 26.7970349380 729.1843916798 Au B2u (2) + 168 91 28.3925123859 772.5995402229 u B3u (3) + 169 137 28.3925123859 772.5995402229 u B1u (5) + 170 65 28.4203981298 773.3583498913 u B2u (2) + 171 189 28.4203981298 773.3583498913 u Au (8) + 172 92 28.4373672000 773.8201017661 u B3u (3) + 173 138 28.4373672000 773.8201017661 u B1u (5) + 174 66 28.4430587643 773.9749771034 Au B2u (2) + 175 176 31.3968117313 854.3506815587 g B2g (7) + 176 35 31.3968117313 854.3506815587 g Ag (1) + 177 110 31.4252400117 855.1242543961 g B1g (4) + 178 156 31.4252400117 855.1242543961 g B3g (6) + 179 177 31.4457172900 855.6814694656 g B2g (7) + 180 36 31.4457172900 855.6814694656 g Ag (1) + 181 111 31.4580700615 856.0176054667 g B1g (4) + 182 157 31.4580700615 856.0176054667 g B3g (6) + 183 37 31.4621985220 856.1299465900 Ag Ag (1) + 184 38 34.4430333645 937.2425863400 g Ag (1) + 185 178 34.4430333645 937.2425863400 g B2g (7) + 186 112 34.4701801956 937.9812891705 g B1g (4) + 187 158 34.4701801956 937.9812891705 g B3g (6) + 188 39 34.4794516018 938.2335769572 Ag Ag (1) + 189 40 99.3922297887 2704.6000717602 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 9.73/ 3.66 seconds. +--executable xvscf finished with status 0 in 3.70 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 188 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 188 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 482406 AO integrals were read. + 558594 MO integrals (Spin case AAAA) were written to HF2AA. + 558594 MO integrals (Spin case BBBB) were written to HF2BB. + 1114659 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 2366886 AO integrals were read. + 2640587 MO integrals (Spin case AAAA) were written to HF2AA. + 2640591 MO integrals (Spin case BBBB) were written to HF2BB. + 5281178 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 4119751 AO integrals were read. + 4892090 MO integrals (Spin case AAAA) were written to HF2AA. + 4892090 MO integrals (Spin case BBBB) were written to HF2BB. + 9768928 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 10122387 AO integrals were read. + 11732416 MO integrals (Spin case AAAA) were written to HF2AA. + 11732422 MO integrals (Spin case BBBB) were written to HF2BB. + 23464828 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4043530 1 95 2.0254462 4 + 2 -0.6065335 2 96 2.0381673 4 + 3 -0.7027009 3 97 2.5697757 4 + 4 -0.7027009 5 98 5.3836610 4 + 5 0.1029478 1 99 5.4119307 4 + 6 0.3417017 1 100 6.0028892 4 + 7 0.3505272 1 101 9.3152621 4 + 8 0.5755717 1 102 9.3423792 4 + 9 1.0313649 1 103 9.3559446 4 + 10 1.0605358 1 104 12.9039267 4 + 11 2.0143833 1 105 12.9475245 4 + 12 2.0333861 1 106 14.1925660 4 + 13 2.0397635 1 107 22.6388102 4 + 14 2.0514110 1 108 22.6803373 4 + 15 2.5265087 1 109 22.7011063 4 + 16 2.5829134 1 110 31.3766343 4 + 17 5.3588294 1 111 31.4248712 4 + 18 5.4013391 1 112 34.4310699 4 + 19 5.4154593 1 113 0.0777291 5 + 20 5.9454636 1 114 0.3437243 5 + 21 6.0215116 1 115 0.7814474 5 + 22 6.2779055 1 116 0.7929489 5 + 23 9.2966275 1 117 1.0909492 5 + 24 9.3305134 1 118 2.2382030 5 + 25 9.3508570 1 119 2.2705171 5 + 26 9.3576407 1 120 2.9729828 5 + 27 12.8655491 1 121 4.3798291 5 + 28 12.9312042 1 122 4.4056602 5 + 29 12.9529576 1 123 4.4185863 5 + 30 14.1301215 1 124 5.3148706 5 + 31 14.2133586 1 125 5.3738644 5 + 32 19.6707845 1 126 7.6147491 5 + 33 22.6102671 1 127 10.7079550 5 + 34 22.6621676 1 128 10.7551586 5 + 35 22.6933175 1 129 10.7787430 5 + 36 22.7037027 1 130 12.1329682 5 + 37 31.3343370 1 131 12.2111664 5 + 38 31.4067944 1 132 22.3344572 5 + 39 31.4308937 1 133 26.6712601 5 + 40 34.3778962 1 134 26.7352626 5 + 41 34.4488376 1 135 26.7672117 5 + 42 99.3743490 1 136 28.3189367 5 + 43 0.0813669 2 137 28.3971159 5 + 44 0.3596517 2 138 0.3484109 6 + 45 0.7886468 2 139 1.0539640 6 + 46 0.7943801 2 140 2.0254462 6 + 47 1.1284296 2 141 2.0381673 6 + 48 2.2585509 2 142 2.5697757 6 + 49 2.2744441 2 143 5.3836610 6 + 50 3.0329479 2 144 5.4119307 6 + 51 4.3943565 2 145 6.0028892 6 + 52 4.4137379 2 146 9.3152621 6 + 53 4.4202028 2 147 9.3423792 6 + 54 5.3519539 2 148 9.3559446 6 + 55 5.3810637 2 149 12.9039267 6 + 56 7.6899844 2 150 12.9475245 6 + 57 10.7345141 2 151 14.1925660 6 + 58 10.7698998 2 152 22.6388102 6 + 59 10.7816906 2 153 22.6803373 6 + 60 12.1819668 2 154 22.7011063 6 + 61 12.2208467 2 155 31.3766343 6 + 62 22.3978248 2 156 31.4248712 6 + 63 26.7072797 2 157 34.4310699 6 + 64 26.7552345 2 158 0.3417017 7 + 65 26.7712031 2 159 1.0313649 7 + 66 28.3678307 2 160 2.0143833 7 + 67 28.4068676 2 161 2.0333861 7 + 68 0.0777291 3 162 2.5265087 7 + 69 0.3437243 3 163 5.3588294 7 + 70 0.7814474 3 164 5.4013391 7 + 71 0.7929489 3 165 5.9454636 7 + 72 1.0909492 3 166 9.2966275 7 + 73 2.2382030 3 167 9.3305134 7 + 74 2.2705171 3 168 9.3508570 7 + 75 2.9729828 3 169 12.8655491 7 + 76 4.3798291 3 170 12.9312042 7 + 77 4.4056602 3 171 14.1301215 7 + 78 4.4185863 3 172 22.6102671 7 + 79 5.3148706 3 173 22.6621676 7 + 80 5.3738644 3 174 22.6933175 7 + 81 7.6147491 3 175 31.3343370 7 + 82 10.7079550 3 176 31.4067944 7 + 83 10.7551586 3 177 34.3778962 7 + 84 10.7787430 3 178 0.7886468 8 + 85 12.1329682 3 179 2.2585509 8 + 86 12.2111664 3 180 4.3943565 8 + 87 22.3344572 3 181 4.4137379 8 + 88 26.6712601 3 182 5.3519539 8 + 89 26.7352626 3 183 10.7345141 8 + 90 26.7672117 3 184 10.7698998 8 + 91 28.3189367 3 185 12.1819668 8 + 92 28.3971159 3 186 26.7072797 8 + 93 0.3484109 4 187 26.7552345 8 + 94 1.0539640 4 188 28.3678307 8 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0854924 1 95 2.0429262 4 + 2 -0.5269454 2 96 2.6410935 4 + 3 0.1099768 1 97 5.4115086 4 + 4 0.3497558 1 98 5.4307062 4 + 5 0.3541075 1 99 6.0809515 4 + 6 0.6056518 1 100 9.3315231 4 + 7 1.0879659 1 101 9.3543237 4 + 8 1.0931032 1 102 9.3658239 4 + 9 2.0237527 1 103 12.9519935 4 + 10 2.0390384 1 104 12.9802699 4 + 11 2.0442274 1 105 14.2552220 4 + 12 2.1097957 1 106 22.6689373 4 + 13 2.6387544 1 107 22.7025772 4 + 14 2.6527326 1 108 22.7195295 4 + 15 5.3950039 1 109 31.4252400 4 + 16 5.4234674 1 110 31.4580701 4 + 17 5.4331293 1 111 34.4701802 4 + 18 6.0808454 1 112 0.0500439 5 + 19 6.0813947 1 113 0.1239474 5 + 20 6.3481980 1 114 0.4176523 5 + 21 9.3160071 1 115 0.7865463 5 + 22 9.3443152 1 116 0.7956286 5 + 23 9.3615037 1 117 1.1979877 5 + 24 9.3672660 1 118 2.2716272 5 + 25 12.9276215 1 119 2.2883268 5 + 26 12.9696153 1 120 3.0891864 5 + 27 12.9838347 1 121 4.3934401 5 + 28 14.2361726 1 122 4.4147391 5 + 29 14.2620819 1 123 4.4255469 5 + 30 19.7231967 1 124 5.3878622 5 + 31 22.6460205 1 125 5.4131081 5 + 32 22.6878158 1 126 7.7183487 5 + 33 22.7131623 1 127 10.7428290 5 + 34 22.7216546 1 128 10.7785899 5 + 35 31.3968117 1 129 10.7967615 5 + 36 31.4457173 1 130 12.2214396 5 + 37 31.4621985 1 131 12.2592459 5 + 38 34.4430334 1 132 22.4022803 5 + 39 34.4794516 1 133 26.7225610 5 + 40 99.3922298 1 134 26.7700180 5 + 41 0.0821639 2 135 26.7940219 5 + 42 0.3661958 2 136 28.3925124 5 + 43 0.7921751 2 137 28.4373672 5 + 44 0.7967844 2 138 0.3528610 6 + 45 1.1461706 2 139 1.0885103 6 + 46 2.2818871 2 140 2.0326171 6 + 47 2.2904705 2 141 2.0429262 6 + 48 3.0601810 2 142 2.6410935 6 + 49 4.4053683 2 143 5.4115086 6 + 50 4.4214818 2 144 5.4307062 6 + 51 4.4269051 2 145 6.0809515 6 + 52 5.4033474 2 146 9.3315231 6 + 53 5.4163698 2 147 9.3543237 6 + 54 7.7203466 2 148 9.3658239 6 + 55 10.7628475 2 149 12.9519935 6 + 56 10.7899249 2 150 12.9802699 6 + 57 10.7990463 2 151 14.2552220 6 + 58 12.2448067 2 152 22.6689373 6 + 59 12.2640998 2 153 22.7025772 6 + 60 22.4192363 2 154 22.7195295 6 + 61 26.7491636 2 155 31.4252400 6 + 62 26.7849994 2 156 31.4580701 6 + 63 26.7970349 2 157 34.4701802 6 + 64 28.4203981 2 158 0.3497558 7 + 65 28.4430588 2 159 1.0931032 7 + 66 0.0500439 3 160 2.0237527 7 + 67 0.1239474 3 161 2.0390384 7 + 68 0.4176523 3 162 2.6527326 7 + 69 0.7865463 3 163 5.3950039 7 + 70 0.7956286 3 164 5.4234674 7 + 71 1.1979877 3 165 6.0808454 7 + 72 2.2716272 3 166 9.3160071 7 + 73 2.2883268 3 167 9.3443152 7 + 74 3.0891864 3 168 9.3615037 7 + 75 4.3934401 3 169 12.9276215 7 + 76 4.4147391 3 170 12.9696153 7 + 77 4.4255469 3 171 14.2361726 7 + 78 5.3878622 3 172 22.6460205 7 + 79 5.4131081 3 173 22.6878158 7 + 80 7.7183487 3 174 22.7131623 7 + 81 10.7428290 3 175 31.3968117 7 + 82 10.7785899 3 176 31.4457173 7 + 83 10.7967615 3 177 34.4430334 7 + 84 12.2214396 3 178 0.7921751 8 + 85 12.2592459 3 179 2.2818871 8 + 86 22.4022803 3 180 4.4053683 8 + 87 26.7225610 3 181 4.4214818 8 + 88 26.7700180 3 182 5.4033474 8 + 89 26.7940219 3 183 10.7628475 8 + 90 28.3925124 3 184 10.7899249 8 + 91 28.4373672 3 185 12.2448067 8 + 92 0.3528610 4 186 26.7491636 8 + 93 1.0885103 4 187 26.7849994 8 + 94 2.0326171 4 188 28.4203981 8 +------------------------------------------------------------------------ + -1.40435296423330 -0.606533471063204 -0.702700882614500 + -0.702700882614476 0.102947800012787 0.341701682098224 + 0.350527189598730 0.575571680224960 1.03136486080152 + 1.06053579474196 2.01438326472190 2.03338608277504 + 2.03976351818631 2.05141100546315 2.52650873014480 + 2.58291344014177 5.35882939670160 5.40133909622533 + 5.41545925713060 5.94546361839329 6.02151156939036 + 6.27790550956870 9.29662751987782 9.33051338143322 + 9.35085696531426 9.35764068055911 12.8655490764733 + 12.9312041947409 12.9529575980720 14.1301215040083 + 14.2133585599659 19.6707845241223 22.6102670833884 + 22.6621676021446 22.6933174660144 22.7037026821512 + 31.3343370435902 31.4067944110545 31.4308936621150 + 34.3778962121733 34.4488375777817 99.3743489717329 + 8.136685393319144E-002 0.359651745765946 0.788646835949801 + 0.794380073462260 1.12842964091284 2.25855092612958 + 2.27444408489773 3.03294790804626 4.39435652687290 + 4.41373787091882 4.42020280387180 5.35195392886165 + 5.38106367998370 7.68998435001708 10.7345140774132 + 10.7698998079230 10.7816905888547 12.1819668491461 + 12.2208467139390 22.3978248101184 26.7072797418923 + 26.7552344787513 26.7712031242076 28.3678307194625 + 28.4068676097610 7.772911574309979E-002 0.343724284796532 + 0.781447426009396 0.792948881146732 1.09094923115440 + 2.23820298098838 2.27051713591570 2.97298282192367 + 4.37982912470041 4.40566015637874 4.41858632009342 + 5.31487062760721 5.37386437237793 7.61474911302360 + 10.7079549954244 10.7551586266239 10.7787430434941 + 12.1329681992153 12.2111663678824 22.3344571973834 + 26.6712600631191 26.7352625908125 26.7672116764109 + 28.3189366691306 28.3971158754116 0.348410877078424 + 1.05396402527928 2.02544618799222 2.03816728600687 + 2.56977572765146 5.38366102909959 5.41193070002278 + 6.00288924344528 9.31526210642499 9.34237916086890 + 9.35594462407927 12.9039267062428 12.9475244985827 + 14.1925659937526 22.6388102205075 22.6803373456569 + 22.7011062815199 31.3766342648736 31.4248711592476 + 34.4310698590859 7.772911574309886E-002 0.343724284796611 + 0.781447426009397 0.792948881146720 1.09094923115477 + 2.23820298098837 2.27051713591568 2.97298282192336 + 4.37982912470036 4.40566015637874 4.41858632009340 + 5.31487062760722 5.37386437237776 7.61474911302389 + 10.7079549954243 10.7551586266239 10.7787430434941 + 12.1329681992151 12.2111663678823 22.3344571973845 + 26.6712600631190 26.7352625908124 26.7672116764110 + 28.3189366691306 28.3971158754117 0.348410877078414 + 1.05396402527931 2.02544618799223 2.03816728600686 + 2.56977572765149 5.38366102909964 5.41193070002278 + 6.00288924344544 9.31526210642503 9.34237916086895 + 9.35594462407932 12.9039267062429 12.9475244985826 + 14.1925659937527 22.6388102205074 22.6803373456570 + 22.7011062815200 31.3766342648739 31.4248711592477 + 34.4310698590857 0.341701682098210 1.03136486080150 + 2.01438326472193 2.03338608277507 2.52650873014469 + 5.35882939670159 5.40133909622534 5.94546361839296 + 9.29662751987773 9.33051338143320 9.35085696531422 + 12.8655490764732 12.9312041947407 14.1301215040083 + 22.6102670833884 22.6621676021444 22.6933174660144 + 31.3343370435897 31.4067944110542 34.3778962121733 + 0.788646835949803 2.25855092612959 4.39435652687292 + 4.41373787091884 5.35195392886178 10.7345140774133 + 10.7698998079231 12.1819668491463 26.7072797418923 + 26.7552344787513 28.3678307194629 + -1.08549235264162 -0.526945385380058 0.109976766253615 + 0.349755806259480 0.354107478425355 0.605651802238847 + 1.08796592616791 1.09310318150193 2.02375271145944 + 2.03903840154635 2.04422738075303 2.10979568594125 + 2.63875440630407 2.65273261292166 5.39500387774975 + 5.42346739065675 5.43312933974214 6.08084541913426 + 6.08139473508866 6.34819798607105 9.31600705131503 + 9.34431519402790 9.36150365122575 9.36726600556172 + 12.9276214895831 12.9696153373212 12.9838347423372 + 14.2361725856977 14.2620818606391 19.7231966714929 + 22.6460205464075 22.6878158325400 22.7131622552072 + 22.7216546245959 31.3968117313262 31.4457172899764 + 31.4621985220346 34.4430333644867 34.4794516017603 + 99.3922297886620 8.216387310753842E-002 0.366195768623476 + 0.792175054061048 0.796784367184662 1.14617058495678 + 2.28188711982889 2.29047050673557 3.06018103434095 + 4.40536826925763 4.42148181405201 4.42690508782652 + 5.40334744409987 5.41636976161465 7.72034656336470 + 10.7628474703214 10.7899249414560 10.7990462518013 + 12.2448066989348 12.2640998128649 22.4192362833159 + 26.7491636456579 26.7849994215808 26.7970349379506 + 28.4203981298246 28.4430587642738 5.004392479252770E-002 + 0.123947419652822 0.417652338749062 0.786546337485499 + 0.795628583870653 1.19798770338750 2.27162717978014 + 2.28832679766863 3.08918642708249 4.39344014564449 + 4.41473913849357 4.42554685832740 5.38786217091122 + 5.41310805428377 7.71834867611635 10.7428289852128 + 10.7785899407154 10.7967615212323 12.2214395837881 + 12.2592459032144 22.4022802985410 26.7225609832296 + 26.7700179850672 26.7940219005028 28.3925123859336 + 28.4373672000114 0.352860999719447 1.08851025439179 + 2.03261709424099 2.04292616694436 2.64109346810615 + 5.41150862616175 5.43070615314156 6.08095152458535 + 9.33152308303244 9.35432367517789 9.36582389677731 + 12.9519934647246 12.9802699264822 14.2552219904289 + 22.6689373428172 22.7025772448396 22.7195295156640 + 31.4252400117270 31.4580700614702 34.4701801956356 + 5.004392479252870E-002 0.123947419652833 0.417652338749138 + 0.786546337485496 0.795628583870652 1.19798770338769 + 2.27162717978015 2.28832679766862 3.08918642708216 + 4.39344014564446 4.41473913849358 4.42554685832738 + 5.38786217091124 5.41310805428367 7.71834867611628 + 10.7428289852127 10.7785899407154 10.7967615212323 + 12.2214395837880 12.2592459032144 22.4022802985454 + 26.7225609832295 26.7700179850671 26.7940219005029 + 28.3925123859336 28.4373672000115 0.352860999719472 + 1.08851025439189 2.03261709424101 2.04292616694436 + 2.64109346810629 5.41150862616177 5.43070615314155 + 6.08095152458561 9.33152308303246 9.35432367517794 + 9.36582389677737 12.9519934647247 12.9802699264821 + 14.2552219904293 22.6689373428171 22.7025772448397 + 22.7195295156641 31.4252400117272 31.4580700614703 + 34.4701801956356 0.349755806259450 1.09310318150191 + 2.02375271145945 2.03903840154636 2.65273261292159 + 5.39500387774972 5.42346739065673 6.08084541913413 + 9.31600705131493 9.34431519402788 9.36150365122571 + 12.9276214895830 12.9696153373212 14.2361725856981 + 22.6460205464074 22.6878158325397 22.7131622552072 + 31.3968117313258 31.4457172899763 34.4430333644870 + 0.792175054061063 2.28188711982889 4.40536826925764 + 4.42148181405203 5.40334744409996 10.7628474703215 + 10.7899249414561 12.2448066989350 26.7491636456578 + 26.7849994215808 28.4203981298250 + @CHECKOUT-I, Total execution time (CPU/WALL): 77.28/ 210.49 seconds. +--executable xvtran finished with status 0 in 210.54 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18185468 + PPPH 1579833 + PPHH 35028 + PHPH 22338 + PHHH 1004 + HHHH 16 + + TOTAL 19823687 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 18988615 + PPPH 818404 + PPHH 9347 + PHPH 7138 + PHHH 189 + HHHH 4 + + TOTAL 19823697 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 37147936 + PPPH1H 1614589 + PPPH2H 801134 + PPHH 35248 + PHPH1P 6994 + PHPH2P 22824 + PHHH1P 329 + PHHH2P 530 + HHHH 9 + + TOTAL 39629593 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.812378289532 a.u. + E2(AA) = -0.034300899735 a.u. + E2(BB) = -0.004842649913 a.u. + E2(AB) = -0.130247733189 a.u. + E2(SINGLE) = -0.004421733014 a.u. + E2(TOT) = -0.169391282837 a.u. + Total MP2 energy = -74.986191305383 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01373 [ 4 2 117 47]-0.01373 [ 4 3 117 72]-0.01321 +[ 3 2 72 44]-0.01188 [ 4 2 117 44]-0.01188 [ 4 2 114 44]-0.01104 +[ 3 2 69 44]-0.01104 [ 4 2 114 47]-0.01098 [ 3 2 69 47]-0.01098 +[ 4 3 159 9] 0.01079 [ 4 3 114 72]-0.01053 [ 4 3 117 69]-0.01053 +[ 4 3 162 15] 0.01048 [ 4 3 114 69]-0.00962 [ 4 2 139 10]-0.00943 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0799198443. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 45 6]-0.00829 [ 2 1 42 6]-0.00789 [ 2 1 45 12] 0.00784 +[ 2 1 139 113] 0.00755 [ 2 1 93 67] 0.00755 [ 2 1 96 67]-0.00659 +[ 2 1 142 113]-0.00659 [ 2 1 42 12] 0.00613 [ 2 1 139 112]-0.00602 +[ 2 1 93 66]-0.00602 [ 2 1 48 12] 0.00547 [ 2 1 142 112] 0.00510 +[ 2 1 96 66] 0.00510 [ 2 1 93 68] 0.00490 [ 2 1 139 114] 0.00490 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0319773673. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02239 [ 2 2 44 42]-0.01839 [ 2 2 44 45]-0.01824 +[ 2 2 47 42]-0.01789 [ 3 2 72 45]-0.01648 [ 4 2 117 45]-0.01648 +[ 3 2 72 42]-0.01362 [ 4 2 117 42]-0.01362 [ 2 1 47 6]-0.01326 +[ 2 1 139 113] 0.01315 [ 2 1 94 67] 0.01315 [ 2 2 47 48]-0.01300 +[ 4 2 114 45]-0.01298 [ 3 2 69 45]-0.01298 [ 2 2 50 45]-0.01284 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1533335683. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 14.57/ 72.93 seconds. +--executable xintprc finished with status 0 in 73.08 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.173875920033 a.u. + The total correlation energy is -0.182479025652 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.79160431E-02. + Largest element of DIIS residual : -0.79160431E-02. + The total correlation energy is -0.184904478645 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.30812555E-02. + Largest element of DIIS residual : -0.14546147E-02. + The total correlation energy is -0.185668654539 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.11990378E-02. + Largest element of DIIS residual : -0.85805660E-03. + The total correlation energy is -0.185845147022 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.45504717E-03. + Largest element of DIIS residual : -0.30703010E-03. + The total correlation energy is -0.185866273979 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.19908644E-03. + Largest element of DIIS residual : 0.12604901E-03. + The total correlation energy is -0.185873328125 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.72221600E-04. + Largest element of DIIS residual : 0.63087869E-04. + The total correlation energy is -0.185876425609 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.25874228E-04. + Largest element of DIIS residual : 0.17014525E-04. + The total correlation energy is -0.185877117386 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.96554180E-05. + Largest element of DIIS residual : -0.83911025E-05. + The total correlation energy is -0.185877648483 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.34601427E-05. + Largest element of DIIS residual : -0.22310706E-05. + The total correlation energy is -0.185877870733 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.15076196E-05. + Largest element of DIIS residual : -0.17835356E-05. + The total correlation energy is -0.185877930802 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.73317686E-06. + Largest element of DIIS residual : -0.50260545E-06. + The total correlation energy is -0.185877945857 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.40977245E-06. + Largest element of DIIS residual : 0.23781333E-06. + The total correlation energy is -0.185877950927 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.13366948E-06. + Largest element of DIIS residual : -0.12199977E-06. + The total correlation energy is -0.185877955256 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.71769309E-07. + Largest element of DIIS residual : 0.72037343E-07. + The total correlation energy is -0.185877959059 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.31427178E-07. + Largest element of DIIS residual : -0.33632634E-07. + The total correlation energy is -0.185877961547 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.19013939E-07. + Largest element of DIIS residual : 0.95501317E-08. + The total correlation energy is -0.185877962349 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.47440372E-08. + Largest element of DIIS residual : -0.36432607E-08. + The total correlation energy is -0.185877962472 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.23687432E-08. + Largest element of DIIS residual : -0.18398684E-08. + The total correlation energy is -0.185877962475 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.12714354E-08. + Largest element of DIIS residual : 0.10481368E-08. + The total correlation energy is -0.185877962455 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.47386703E-09. + Largest element of DIIS residual : -0.37949060E-09. + The total correlation energy is -0.185877962456 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.19576268E-09. + Largest element of DIIS residual : -0.15134490E-09. + The total correlation energy is -0.185877962459 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.10214187E-09. + Largest element of DIIS residual : -0.82078119E-10. + The total correlation energy is -0.185877962465 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.48309032E-10. + Largest element of DIIS residual : 0.33586234E-10. + Amplitude equations converged in 23iterations. + The total correlation energy is -0.185877962468 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01432 [ 1 16 ]-0.01371 [ 1 8 ] 0.01284 +[ 2 47 ] 0.01066 [ 2 44 ] 0.00988 [ 1 14 ]-0.00934 +[ 1 5 ]-0.00756 [ 1 21 ]-0.00617 [ 1 7 ]-0.00581 +[ 2 50 ] 0.00573 [ 4 114 ]-0.00500 [ 3 69 ]-0.00500 +[ 2 49 ]-0.00465 [ 2 43 ] 0.00402 [ 3 68 ]-0.00385 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 113 symmetry allowed elements): 0.0344835497. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 72 47]-0.01381 [ 4 2 117 47]-0.01381 [ 4 3 117 72]-0.01377 +[ 3 2 72 44]-0.01163 [ 4 2 117 44]-0.01163 [ 4 2 114 47]-0.01117 +[ 3 2 69 47]-0.01117 [ 4 3 114 72]-0.01103 [ 4 3 117 69]-0.01103 +[ 4 2 114 44]-0.01062 [ 3 2 69 44]-0.01062 [ 4 3 159 9] 0.01038 +[ 4 3 162 15] 0.01027 [ 4 3 114 69]-0.00986 [ 4 2 139 10]-0.00975 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 12690 symmetry allowed elements): 0.0806689653. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 42 ]-0.02368 [ 1 6 ]-0.01717 [ 2 41 ]-0.01542 +[ 1 3 ] 0.01418 [ 1 7 ]-0.01312 [ 1 13 ] 0.01158 +[ 2 45 ]-0.01031 [ 1 5 ] 0.00630 [ 1 12 ] 0.00579 +[ 1 19 ] 0.00514 [ 2 47 ] 0.00413 [ 2 53 ]-0.00313 +[ 2 44 ] 0.00276 [ 2 54 ] 0.00219 [ 2 48 ] 0.00137 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 63 symmetry allowed elements): 0.0430294381. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 139 113] 0.00892 [ 2 1 93 67] 0.00892 [ 2 1 139 112]-0.00711 +[ 2 1 93 66]-0.00711 [ 2 1 45 6]-0.00703 [ 2 1 42 6]-0.00698 +[ 2 1 96 67]-0.00689 [ 2 1 142 113]-0.00689 [ 2 1 45 12] 0.00632 +[ 2 1 93 68] 0.00584 [ 2 1 139 114] 0.00584 [ 2 1 142 112] 0.00535 +[ 2 1 96 66] 0.00535 [ 2 1 42 12] 0.00504 [ 2 1 96 68]-0.00502 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 2210 symmetry allowed elements): 0.0325851860. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 47 45]-0.02507 [ 2 2 47 42]-0.02119 [ 2 2 44 45]-0.02032 +[ 2 2 44 42]-0.02012 [ 3 2 72 45]-0.01766 [ 4 2 117 45]-0.01766 +[ 3 1 9 67]-0.01622 [ 4 1 159 67] 0.01622 [ 3 1 159 113] 0.01622 +[ 4 1 9 113] 0.01622 [ 2 1 94 67] 0.01570 [ 2 1 139 113] 0.01570 +[ 3 2 72 42]-0.01529 [ 4 2 117 42]-0.01529 [ 4 1 15 113]-0.01483 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 35248 symmetry allowed elements): 0.1773433696. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.173875920033 -74.986254209565 DIIS + 1 -0.182479025652 -74.994857315184 DIIS + 2 -0.184904478645 -74.997282768177 DIIS + 3 -0.185668654539 -74.998046944072 DIIS + 4 -0.185845147022 -74.998223436555 DIIS + 5 -0.185866273979 -74.998244563511 DIIS + 6 -0.185873328125 -74.998251617658 DIIS + 7 -0.185876425609 -74.998254715142 DIIS + 8 -0.185877117386 -74.998255406918 DIIS + 9 -0.185877648483 -74.998255938015 DIIS + 10 -0.185877870733 -74.998256160265 DIIS + 11 -0.185877930802 -74.998256220335 DIIS + 12 -0.185877945857 -74.998256235390 DIIS + 13 -0.185877950927 -74.998256240459 DIIS + 14 -0.185877955256 -74.998256244788 DIIS + 15 -0.185877959059 -74.998256248591 DIIS + 16 -0.185877961547 -74.998256251079 DIIS + 17 -0.185877962349 -74.998256251882 DIIS + 18 -0.185877962472 -74.998256252005 DIIS + 19 -0.185877962475 -74.998256252007 DIIS + 20 -0.185877962455 -74.998256251988 DIIS + 21 -0.185877962456 -74.998256251988 DIIS + 22 -0.185877962459 -74.998256251992 DIIS + 23 -0.185877962468 -74.998256252000 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000030356367955 + @TRPS2-I, E4ST B 0.000009035563650 + E(CCSD) = -74.998256252000 + E(CCSD(T)) = -75.002462371903 + @CHECKOUT-I, Total execution time (CPU/WALL): 149.90/ 37.67 seconds. +--executable xvcc finished with status 0 in 37.74 seconds (walltime). + The final electronic energy is -75.002462371903434 a.u. + This computation required 385.72 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 25 02:03:40 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aVDZ-EMSL_CCSDT.txt b/O/NR/CFOUR-CFOUR/FC/aVDZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..1ddd159 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aVDZ-EMSL_CCSDT.txt @@ -0,0 +1,1002 @@ +Starting run at: Sat Mar 16 07:02:22 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra329 + Sat Mar 16 07:02:23 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +#OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 23 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.29/ 2.24 seconds. +--executable xjoda finished with status 0 in 2.31 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 10 4 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 3 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 379 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 1506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1760 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4806. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.41 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.78 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.82 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 23 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 8 + 2 3 + 3 3 + 4 2 + 5 3 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: CORE + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Memory information: 62860 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -71.999526498069443 0.4806927762D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -71.846886541128143 0.4047253107D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -74.242397168509981 0.1650430285D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -74.162351494613176 0.1290386630D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.706734449644941 0.7911257493D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.785957936630695 0.3662769275D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.790291327702576 0.6465797123D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.790514195902830 0.4575787490D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.790958231026281 0.2142333103D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.790958574256805 0.8454440543D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.790958626850284 0.2275337120D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.790958626998503 0.1209720249D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.790958626998702 0.3945065492D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.790958626998744 0.2974306512D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.790958626998716 0.6657082594D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.790958626998759 0.4194578018D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 3.00000000000000 + E(ROHF)= -74.790958626998773 0.9306855286D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7180072131 -563.7656375610 Ag Ag (1) + 2 2 -1.4090394386 -38.3419123900 Ag Ag (1) + 3 12 -0.7028821610 -19.1263959684 u B3u (3) + 4 17 -0.7028821610 -19.1263959684 u B1u (5) + 5 9 -0.6065119170 -16.5040283106 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 0.1803378553 4.9072425216 Ag Ag (1) + 7 18 0.1840009151 5.0069194478 u B1u (5) + 8 13 0.1840009151 5.0069194478 u B3u (3) + 9 10 0.1969946418 5.3604967260 Au B2u (2) + 10 22 0.9164824836 24.9387562406 g B2g (7) + 11 4 0.9164824836 24.9387562406 g Ag (1) + 12 15 0.9435700769 25.6758471260 g B1g (4) + 13 20 0.9435700769 25.6758471260 g B3g (6) + 14 5 0.9520333877 25.9061455215 Ag Ag (1) + 15 14 1.2457122854 33.8975546051 u B3u (3) + 16 19 1.2457122854 33.8975546051 u B1u (5) + 17 11 1.3070928448 35.5678045401 Au B2u (2) + 18 6 1.7142739857 46.6477666766 Ag Ag (1) + 19 7 3.3890060546 92.2195430960 g Ag (1) + 20 23 3.3890060546 92.2195430960 g B2g (7) + 21 16 3.4499948779 93.8791333515 g B1g (4) + 22 21 3.4499948779 93.8791333515 g B3g (6) + 23 8 3.4706207361 94.4403914857 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6455184907 -561.7931191418 Ag Ag (1) + 2 2 -1.0915351273 -29.7021808444 Ag Ag (1) + 3 9 -0.5265091100 -14.3270412557 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 17 0.0643761845 1.7517650393 u B1u (5) + 5 12 0.0643761845 1.7517650393 u B3u (3) + 6 3 0.1980386634 5.3889059970 Ag Ag (1) + 7 10 0.2018249816 5.4919369547 Au B2u (2) + 8 13 0.2667978058 7.2599373851 u B3u (3) + 9 18 0.2667978058 7.2599373851 u B1u (5) + 10 4 0.9863519966 26.8400023481 Ag Ag (1) + 11 15 0.9882523377 26.8917132578 g B1g (4) + 12 20 0.9882523377 26.8917132578 g B3g (6) + 13 22 0.9944225050 27.0596120464 g B2g (7) + 14 5 0.9944225050 27.0596120464 g Ag (1) + 15 11 1.3400133977 36.4636183270 Au B2u (2) + 16 14 1.4387904823 39.1514794459 u B3u (3) + 17 19 1.4387904823 39.1514794459 u B1u (5) + 18 6 1.7981062917 48.9289596970 Ag Ag (1) + 19 7 3.5534811757 96.6951386767 Ag Ag (1) + 20 16 3.5599823920 96.8720457657 g B1g (4) + 21 21 3.5599823920 96.8720457657 g B3g (6) + 22 8 3.5800742561 97.4187731832 g Ag (1) + 23 23 3.5800742561 97.4187731832 g B2g (7) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.09/ 0.40 seconds. +--executable xvscf finished with status 0 in 0.44 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 22 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 22 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 379 AO integrals were read. + 487 MO integrals (Spin case AAAA) were written to HF2AA. + 487 MO integrals (Spin case BBBB) were written to HF2BB. + 919 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1161 AO integrals were read. + 1053 MO integrals (Spin case AAAA) were written to HF2AA. + 1053 MO integrals (Spin case BBBB) were written to HF2BB. + 2106 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 1506 AO integrals were read. + 1362 MO integrals (Spin case AAAA) were written to HF2AA. + 1362 MO integrals (Spin case BBBB) were written to HF2BB. + 2526 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1760 AO integrals were read. + 1626 MO integrals (Spin case AAAA) were written to HF2AA. + 1626 MO integrals (Spin case BBBB) were written to HF2BB. + 3252 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4090394 1 12 1.3070928 2 + 2 -0.6065119 2 13 0.1840009 3 + 3 -0.7028822 3 14 1.2457123 3 + 4 -0.7028822 5 15 0.9435701 4 + 5 0.1803379 1 16 3.4499949 4 + 6 0.9164825 1 17 0.1840009 5 + 7 0.9520334 1 18 1.2457123 5 + 8 1.7142740 1 19 0.9435701 6 + 9 3.3890061 1 20 3.4499949 6 + 10 3.4706207 1 21 0.9164825 7 + 11 0.1969946 2 22 3.3890061 7 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0915351 1 12 0.2667978 3 + 2 -0.5265091 2 13 1.4387905 3 + 3 0.1980387 1 14 0.9882523 4 + 4 0.9863520 1 15 3.5599824 4 + 5 0.9944225 1 16 0.0643762 5 + 6 1.7981063 1 17 0.2667978 5 + 7 3.5534812 1 18 1.4387905 5 + 8 3.5800743 1 19 0.9882523 6 + 9 0.2018250 2 20 3.5599824 6 + 10 1.3400134 2 21 0.9944225 7 + 11 0.0643762 3 22 3.5800743 7 +------------------------------------------------------------------------ + -1.40903943862066 -0.606511917014607 -0.702882161014305 + -0.702882161014304 0.180337855280222 0.916482483598723 + 0.952033387669612 1.71427398566728 3.38900605457648 + 3.47062073608938 0.196994641810006 1.30709284483025 + 0.184000915140131 1.24571228543608 0.943570076850683 + 3.44999487793487 0.184000915140131 1.24571228543609 + 0.943570076850686 3.44999487793488 0.916482483598717 + 3.38900605457648 + -1.09153512733297 -0.526509109995497 0.198038663371901 + 0.986351996648204 0.994422505046769 1.79810629168492 + 3.55348117570128 3.58007425610112 0.201824981626558 + 1.34001339773989 6.437618453918788E-002 0.266797805843188 + 1.43879048229132 0.988252337723901 3.55998239199217 + 6.437618453918714E-002 0.266797805843189 1.43879048229134 + 0.988252337723904 3.55998239199217 0.994422505046764 + 3.58007425610113 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 7.85 seconds. +--executable xvtran finished with status 0 in 7.89 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2118 + PPPH 1620 + PPHH 396 + PHPH 276 + PHHH 102 + HHHH 16 + + TOTAL 4528 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3114 + PPPH 1134 + PPHH 138 + PHPH 114 + PHHH 24 + HHHH 4 + + TOTAL 4528 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 4927 + PPPH1H 2010 + PPPH2H 936 + PPHH 396 + PHPH1P 98 + PHPH2P 329 + PHHH1P 36 + PHHH2P 62 + HHHH 9 + + TOTAL 8803 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.790958626999 a.u. + E2(AA) = -0.024880581123 a.u. + E2(BB) = -0.003554000038 a.u. + E2(AB) = -0.083511257121 a.u. + E2(SINGLE) = -0.003824730494 a.u. + E2(TOT) = -0.111945838283 a.u. + Total MP2 energy = -74.906729195775 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 14 12]-0.02408 [ 4 2 18 12]-0.02408 [ 4 3 18 14]-0.02373 +[ 4 3 21 6] 0.01436 [ 3 2 14 11]-0.01359 [ 4 2 18 11]-0.01359 +[ 2 1 12 8]-0.01316 [ 3 1 14 8]-0.01289 [ 4 1 18 8]-0.01289 +[ 4 2 19 7] 0.01284 [ 3 2 15 7] 0.01284 [ 4 3 22 9] 0.01240 +[ 3 2 13 12]-0.01177 [ 4 2 17 12]-0.01177 [ 4 3 18 13]-0.01158 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 120 symmetry allowed elements): 0.0766256140. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 10 6]-0.01401 [ 2 1 14 11] 0.00970 [ 2 1 19 16] 0.00970 +[ 2 1 10 3] 0.00854 [ 2 1 19 17] 0.00785 [ 2 1 14 12] 0.00785 +[ 2 1 9 6]-0.00752 [ 2 1 15 11]-0.00697 [ 2 1 20 16]-0.00697 +[ 2 1 9 3] 0.00655 [ 2 1 20 17]-0.00639 [ 2 1 15 12]-0.00639 +[ 2 1 15 13]-0.00354 [ 2 1 20 18]-0.00354 [ 2 1 10 7] 0.00287 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 24 symmetry allowed elements): 0.0301497595. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 12 10]-0.03755 [ 3 2 14 10]-0.02861 [ 4 2 18 10]-0.02861 +[ 2 1 12 6]-0.02189 [ 3 1 14 6]-0.02154 [ 4 1 18 6]-0.02154 +[ 1 2 8 10]-0.02092 [ 2 2 11 10]-0.01938 [ 2 2 12 9]-0.01905 +[ 2 2 7 4]-0.01738 [ 2 1 15 11] 0.01686 [ 2 1 19 16] 0.01686 +[ 2 2 11 9]-0.01666 [ 3 1 6 11]-0.01614 [ 4 1 21 11] 0.01614 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 396 symmetry allowed elements): 0.1411267686. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.34/ 31.49 seconds. +--executable xintprc finished with status 0 in 31.53 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.115826927963 a.u. + transposing abij + The total correlation energy is -0.130375380885 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.14907556E-01. + Largest element of DIIS residual : -0.14907556E-01. + transposing abij + The total correlation energy is -0.133358044022 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.59966881E-02. + Largest element of DIIS residual : -0.22980212E-02. + transposing abij + The total correlation energy is -0.134572416256 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.21933516E-02. + Largest element of DIIS residual : -0.12090764E-02. + transposing abij + The total correlation energy is -0.134843944156 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.90143178E-03. + Largest element of DIIS residual : -0.68740212E-03. + transposing abij + The total correlation energy is -0.134873227600 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.50194829E-03. + Largest element of DIIS residual : -0.23889897E-03. + transposing abij + The total correlation energy is -0.134904985524 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.15421834E-03. + Largest element of DIIS residual : 0.69116488E-04. + transposing abij + The total correlation energy is -0.134910837077 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.36456488E-04. + Largest element of DIIS residual : -0.13186809E-04. + transposing abij + The total correlation energy is -0.134915941984 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.74613088E-05. + Largest element of DIIS residual : 0.65903372E-05. + transposing abij + The total correlation energy is -0.134916025649 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.41176577E-05. + Largest element of DIIS residual : 0.20973460E-05. + transposing abij + The total correlation energy is -0.134916017443 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.17278658E-05. + Largest element of DIIS residual : -0.80624890E-06. + transposing abij + The total correlation energy is -0.134915886215 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.48805669E-06. + Largest element of DIIS residual : -0.28341631E-06. + transposing abij + The total correlation energy is -0.134915926216 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.23225499E-06. + Largest element of DIIS residual : -0.19441726E-06. + transposing abij + The total correlation energy is -0.134915940221 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.67921134E-07. + Largest element of DIIS residual : -0.36339371E-07. + transposing abij + The total correlation energy is -0.134915949218 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.23829727E-07. + Largest element of DIIS residual : -0.11732007E-07. + transposing abij + The total correlation energy is -0.134915952328 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.99778824E-08. + Largest element of DIIS residual : 0.26787093E-08. + transposing abij + The total correlation energy is -0.134915953262 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.43913255E-08. + Largest element of DIIS residual : -0.17826131E-08. + transposing abij + The total correlation energy is -0.134915953896 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.13253813E-08. + Largest element of DIIS residual : 0.51146360E-09. + transposing abij + The total correlation energy is -0.134915953882 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.33284616E-08. + Largest element of DIIS residual : -0.45639555E-09. + transposing abij + The total correlation energy is -0.134915954099 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.58343499E-09. + Largest element of DIIS residual : -0.26096625E-09. + transposing abij + The total correlation energy is -0.134915954153 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.54900428E-09. + Largest element of DIIS residual : 0.80079892E-10. + transposing abij + The total correlation energy is -0.134915954210 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.46161122E-10. + Largest element of DIIS residual : -0.29652620E-10. + Amplitude equations converged in 21iterations. + The total correlation energy is -0.134915954207 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01623 [ 1 10 ]-0.01390 [ 1 8 ] 0.01304 +[ 1 5 ]-0.00970 [ 2 12 ] 0.00963 [ 4 17 ]-0.00877 +[ 3 13 ]-0.00877 [ 2 11 ] 0.00382 [ 4 18 ]-0.00068 +[ 3 14 ]-0.00068 [ 1 9 ]-0.00000 [ 1 6 ] 0.00000 +[ 1 4 ] 0.00000 [ 1 4 ] 0.00000 [ 1 4 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 12 symmetry allowed elements): 0.0313470995. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 18 14]-0.02529 [ 3 2 14 12]-0.02494 [ 4 2 18 12]-0.02494 +[ 4 3 21 6] 0.01462 [ 3 2 14 11]-0.01431 [ 4 2 18 11]-0.01431 +[ 4 2 19 7] 0.01427 [ 3 2 15 7] 0.01427 [ 3 1 14 8]-0.01334 +[ 4 1 18 8]-0.01334 [ 2 1 12 8]-0.01323 [ 4 3 17 14]-0.01304 +[ 4 3 18 13]-0.01304 [ 4 2 17 12]-0.01298 [ 3 2 13 12]-0.01298 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 120 symmetry allowed elements): 0.0808132215. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ]-0.03817 [ 1 3 ] 0.02355 [ 2 10 ]-0.01489 +[ 1 4 ] 0.01452 [ 1 6 ]-0.01134 [ 1 7 ] 0.01096 +[ 1 8 ]-0.00000 [ 1 5 ] 0.00000 [ 1 2 ] 0.00000 +[ 1 2 ] 0.00000 [ 1 2 ] 0.00000 [ 1 2 ] 0.00000 +[ 1 2 ] 0.00000 [ 1 2 ] 0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 8 symmetry allowed elements): 0.0518906769. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 14 11] 0.01249 [ 2 1 19 16] 0.01249 [ 2 1 10 6]-0.01167 +[ 2 1 19 17] 0.00993 [ 2 1 14 12] 0.00993 [ 2 1 10 3] 0.00786 +[ 2 1 9 3] 0.00749 [ 2 1 15 11]-0.00702 [ 2 1 20 16]-0.00702 +[ 2 1 9 6]-0.00685 [ 2 1 20 17]-0.00639 [ 2 1 15 12]-0.00639 +[ 2 1 15 13]-0.00355 [ 2 1 20 18]-0.00355 [ 2 1 9 4] 0.00295 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 24 symmetry allowed elements): 0.0324381246. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 12 10]-0.04362 [ 3 2 14 10]-0.03142 [ 4 2 18 10]-0.03142 +[ 2 2 12 9]-0.02581 [ 1 2 8 10]-0.02367 [ 2 2 11 10]-0.02363 +[ 2 1 12 6]-0.02338 [ 4 1 18 6]-0.02302 [ 3 1 14 6]-0.02302 +[ 4 1 21 11] 0.02255 [ 3 1 6 11]-0.02255 [ 3 1 21 16] 0.02255 +[ 4 1 6 16] 0.02255 [ 2 1 15 11] 0.02182 [ 2 1 19 16] 0.02182 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 396 symmetry allowed elements): 0.1775285529. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.115826927963 -74.906785554962 DIIS + 1 -0.130375380885 -74.921334007884 DIIS + 2 -0.133358044022 -74.924316671021 DIIS + 3 -0.134572416256 -74.925531043255 DIIS + 4 -0.134843944156 -74.925802571155 DIIS + 5 -0.134873227600 -74.925831854599 DIIS + 6 -0.134904985524 -74.925863612523 DIIS + 7 -0.134910837077 -74.925869464076 DIIS + 8 -0.134915941984 -74.925874568982 DIIS + 9 -0.134916025649 -74.925874652648 DIIS + 10 -0.134916017443 -74.925874644442 DIIS + 11 -0.134915886215 -74.925874513214 DIIS + 12 -0.134915926216 -74.925874553215 DIIS + 13 -0.134915940221 -74.925874567220 DIIS + 14 -0.134915949218 -74.925874576216 DIIS + 15 -0.134915952328 -74.925874579327 DIIS + 16 -0.134915953262 -74.925874580260 DIIS + 17 -0.134915953896 -74.925874580895 DIIS + 18 -0.134915953882 -74.925874580881 DIIS + 19 -0.134915954099 -74.925874581098 DIIS + 20 -0.134915954153 -74.925874581152 DIIS + 21 -0.134915954207 -74.925874581206 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.79095862699877 a.u. + The correlation energy is -0.13491595420692 a.u. + The total energy is -74.92587458120569 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.59/ 0.60 seconds. +--executable xvcc finished with status 0 in 0.64 seconds (walltime). + The final electronic energy is -74.925874581205690 a.u. + This computation required 43.74 seconds (walltime). +Program finished with exit code 0 at: Sat Mar 16 07:03:06 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aVDZ-EMSL_CCSDpT.txt b/O/NR/CFOUR-CFOUR/FC/aVDZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..2a0007c --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aVDZ-EMSL_CCSDpT.txt @@ -0,0 +1,972 @@ +Starting run at: Sat Mar 16 01:53:15 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra646 + Sat Mar 16 01:53:16 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +#OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVDZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 23 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.82 seconds. +--executable xjoda finished with status 0 in 0.93 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 3 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 10 4 + 11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 + 1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 400.800000000000 2.783700000000000E-002 -6.267000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 + 113.700000000000 0.104800000000000 -2.571600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 37.0300000000000 0.283062000000000 -7.092400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 + 13.2700000000000 0.448719000000000 -0.165411000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 5.02500000000000 0.270952000000000 -0.116955000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.01300000000000 1.545800000000000E-002 0.557368000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.302300000000000 -2.585000000000000E-003 0.572759000000000 + 1.00000000000000 0.000000000000000E+000 + 7.896000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 5 3 + 17.7000000000000 4.301800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 + 3.85400000000000 0.228913000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.04600000000000 0.508728000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.275300000000000 0.460531000000000 1.00000000000000 + 0.000000000000000E+000 + 6.856000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.18500000000000 1.00000000000000 0.000000000000000E+000 + 0.332000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 379 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 1506 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 1161 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 1760 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 4806. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.02 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.04 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 23 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 8 + 2 3 + 3 3 + 4 2 + 5 3 + 6 2 + 7 2 + 8 0 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: CORE + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Memory information: 62860 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 0 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -71.999526498069443 0.4806927762D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -71.846886541128143 0.4047253107D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -74.242397168509981 0.1650430285D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -74.162351494613176 0.1290386630D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.706734449644941 0.7911257493D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.785957936630695 0.3662769275D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.790291327702576 0.6465797123D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.790514195902830 0.4575787490D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.790958231026281 0.2142333103D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.790958574256805 0.8454440543D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.790958626850284 0.2275337120D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.790958626998503 0.1209720249D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.790958626998702 0.3945065492D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.790958626998744 0.2974306512D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.790958626998716 0.6657082594D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.790958626998759 0.4194578018D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 3.00000000000000 + E(ROHF)= -74.790958626998773 0.9306855286D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7180072131 -563.7656375610 Ag Ag (1) + 2 2 -1.4090394386 -38.3419123900 Ag Ag (1) + 3 12 -0.7028821610 -19.1263959684 u B3u (3) + 4 17 -0.7028821610 -19.1263959684 u B1u (5) + 5 9 -0.6065119170 -16.5040283106 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 0.1803378553 4.9072425216 Ag Ag (1) + 7 18 0.1840009151 5.0069194478 u B1u (5) + 8 13 0.1840009151 5.0069194478 u B3u (3) + 9 10 0.1969946418 5.3604967260 Au B2u (2) + 10 22 0.9164824836 24.9387562406 g B2g (7) + 11 4 0.9164824836 24.9387562406 g Ag (1) + 12 15 0.9435700769 25.6758471260 g B1g (4) + 13 20 0.9435700769 25.6758471260 g B3g (6) + 14 5 0.9520333877 25.9061455215 Ag Ag (1) + 15 14 1.2457122854 33.8975546051 u B3u (3) + 16 19 1.2457122854 33.8975546051 u B1u (5) + 17 11 1.3070928448 35.5678045401 Au B2u (2) + 18 6 1.7142739857 46.6477666766 Ag Ag (1) + 19 7 3.3890060546 92.2195430960 g Ag (1) + 20 23 3.3890060546 92.2195430960 g B2g (7) + 21 16 3.4499948779 93.8791333515 g B1g (4) + 22 21 3.4499948779 93.8791333515 g B3g (6) + 23 8 3.4706207361 94.4403914857 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6455184907 -561.7931191418 Ag Ag (1) + 2 2 -1.0915351273 -29.7021808444 Ag Ag (1) + 3 9 -0.5265091100 -14.3270412557 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 17 0.0643761845 1.7517650393 u B1u (5) + 5 12 0.0643761845 1.7517650393 u B3u (3) + 6 3 0.1980386634 5.3889059970 Ag Ag (1) + 7 10 0.2018249816 5.4919369547 Au B2u (2) + 8 13 0.2667978058 7.2599373851 u B3u (3) + 9 18 0.2667978058 7.2599373851 u B1u (5) + 10 4 0.9863519966 26.8400023481 Ag Ag (1) + 11 15 0.9882523377 26.8917132578 g B1g (4) + 12 20 0.9882523377 26.8917132578 g B3g (6) + 13 22 0.9944225050 27.0596120464 g B2g (7) + 14 5 0.9944225050 27.0596120464 g Ag (1) + 15 11 1.3400133977 36.4636183270 Au B2u (2) + 16 14 1.4387904823 39.1514794459 u B3u (3) + 17 19 1.4387904823 39.1514794459 u B1u (5) + 18 6 1.7981062917 48.9289596970 Ag Ag (1) + 19 7 3.5534811757 96.6951386767 Ag Ag (1) + 20 16 3.5599823920 96.8720457657 g B1g (4) + 21 21 3.5599823920 96.8720457657 g B3g (6) + 22 8 3.5800742561 97.4187731832 g Ag (1) + 23 23 3.5800742561 97.4187731832 g B2g (7) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.10/ 0.58 seconds. +--executable xvscf finished with status 0 in 0.65 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 22 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 22 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 379 AO integrals were read. + 487 MO integrals (Spin case AAAA) were written to HF2AA. + 487 MO integrals (Spin case BBBB) were written to HF2BB. + 919 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 1161 AO integrals were read. + 1053 MO integrals (Spin case AAAA) were written to HF2AA. + 1053 MO integrals (Spin case BBBB) were written to HF2BB. + 2106 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 1506 AO integrals were read. + 1362 MO integrals (Spin case AAAA) were written to HF2AA. + 1362 MO integrals (Spin case BBBB) were written to HF2BB. + 2526 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 1760 AO integrals were read. + 1626 MO integrals (Spin case AAAA) were written to HF2AA. + 1626 MO integrals (Spin case BBBB) were written to HF2BB. + 3252 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4090394 1 12 1.3070928 2 + 2 -0.6065119 2 13 0.1840009 3 + 3 -0.7028822 3 14 1.2457123 3 + 4 -0.7028822 5 15 0.9435701 4 + 5 0.1803379 1 16 3.4499949 4 + 6 0.9164825 1 17 0.1840009 5 + 7 0.9520334 1 18 1.2457123 5 + 8 1.7142740 1 19 0.9435701 6 + 9 3.3890061 1 20 3.4499949 6 + 10 3.4706207 1 21 0.9164825 7 + 11 0.1969946 2 22 3.3890061 7 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0915351 1 12 0.2667978 3 + 2 -0.5265091 2 13 1.4387905 3 + 3 0.1980387 1 14 0.9882523 4 + 4 0.9863520 1 15 3.5599824 4 + 5 0.9944225 1 16 0.0643762 5 + 6 1.7981063 1 17 0.2667978 5 + 7 3.5534812 1 18 1.4387905 5 + 8 3.5800743 1 19 0.9882523 6 + 9 0.2018250 2 20 3.5599824 6 + 10 1.3400134 2 21 0.9944225 7 + 11 0.0643762 3 22 3.5800743 7 +------------------------------------------------------------------------ + -1.40903943862066 -0.606511917014607 -0.702882161014305 + -0.702882161014304 0.180337855280222 0.916482483598723 + 0.952033387669612 1.71427398566728 3.38900605457648 + 3.47062073608938 0.196994641810006 1.30709284483025 + 0.184000915140131 1.24571228543608 0.943570076850683 + 3.44999487793487 0.184000915140131 1.24571228543609 + 0.943570076850686 3.44999487793488 0.916482483598717 + 3.38900605457648 + -1.09153512733297 -0.526509109995497 0.198038663371901 + 0.986351996648204 0.994422505046769 1.79810629168492 + 3.55348117570128 3.58007425610112 0.201824981626558 + 1.34001339773989 6.437618453918788E-002 0.266797805843188 + 1.43879048229132 0.988252337723901 3.55998239199217 + 6.437618453918714E-002 0.266797805843189 1.43879048229134 + 0.988252337723904 3.55998239199217 0.994422505046764 + 3.58007425610113 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 4.91 seconds. +--executable xvtran finished with status 0 in 4.98 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 2118 + PPPH 1620 + PPHH 396 + PHPH 276 + PHHH 102 + HHHH 16 + + TOTAL 4528 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 3114 + PPPH 1134 + PPHH 138 + PHPH 114 + PHHH 24 + HHHH 4 + + TOTAL 4528 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 4927 + PPPH1H 2010 + PPPH2H 936 + PPHH 396 + PHPH1P 98 + PHPH2P 329 + PHHH1P 36 + PHHH2P 62 + HHHH 9 + + TOTAL 8803 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.790958626999 a.u. + E2(AA) = -0.024880581123 a.u. + E2(BB) = -0.003554000038 a.u. + E2(AB) = -0.083511257121 a.u. + E2(SINGLE) = -0.003824730494 a.u. + E2(TOT) = -0.111945838283 a.u. + Total MP2 energy = -74.906729195775 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 14 12]-0.02408 [ 4 2 18 12]-0.02408 [ 4 3 18 14]-0.02373 +[ 4 3 21 6] 0.01436 [ 3 2 14 11]-0.01359 [ 4 2 18 11]-0.01359 +[ 2 1 12 8]-0.01316 [ 3 1 14 8]-0.01289 [ 4 1 18 8]-0.01289 +[ 4 2 19 7] 0.01284 [ 3 2 15 7] 0.01284 [ 4 3 22 9] 0.01240 +[ 3 2 13 12]-0.01177 [ 4 2 17 12]-0.01177 [ 4 3 18 13]-0.01158 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 120 symmetry allowed elements): 0.0766256140. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 10 6]-0.01401 [ 2 1 14 11] 0.00970 [ 2 1 19 16] 0.00970 +[ 2 1 10 3] 0.00854 [ 2 1 19 17] 0.00785 [ 2 1 14 12] 0.00785 +[ 2 1 9 6]-0.00752 [ 2 1 15 11]-0.00697 [ 2 1 20 16]-0.00697 +[ 2 1 9 3] 0.00655 [ 2 1 20 17]-0.00639 [ 2 1 15 12]-0.00639 +[ 2 1 15 13]-0.00354 [ 2 1 20 18]-0.00354 [ 2 1 10 7] 0.00287 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 24 symmetry allowed elements): 0.0301497595. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 12 10]-0.03755 [ 3 2 14 10]-0.02861 [ 4 2 18 10]-0.02861 +[ 2 1 12 6]-0.02189 [ 3 1 14 6]-0.02154 [ 4 1 18 6]-0.02154 +[ 1 2 8 10]-0.02092 [ 2 2 11 10]-0.01938 [ 2 2 12 9]-0.01905 +[ 2 2 7 4]-0.01738 [ 2 1 15 11] 0.01686 [ 2 1 19 16] 0.01686 +[ 2 2 11 9]-0.01666 [ 3 1 6 11]-0.01614 [ 4 1 21 11] 0.01614 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 396 symmetry allowed elements): 0.1411267686. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.34/ 13.85 seconds. +--executable xintprc finished with status 0 in 13.91 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.115826927963 a.u. + The total correlation energy is -0.128926526376 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.16723439E-01. + Largest element of DIIS residual : -0.16723439E-01. + The total correlation energy is -0.131545868735 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.54910015E-02. + Largest element of DIIS residual : -0.24439175E-02. + The total correlation energy is -0.132479130811 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.26523452E-02. + Largest element of DIIS residual : -0.15146247E-02. + The total correlation energy is -0.132731190080 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.75494379E-03. + Largest element of DIIS residual : -0.53296518E-03. + The total correlation energy is -0.132759991733 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.36065805E-03. + Largest element of DIIS residual : 0.17190216E-03. + The total correlation energy is -0.132770199864 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.12251897E-03. + Largest element of DIIS residual : 0.60248231E-04. + The total correlation energy is -0.132776363686 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.28008744E-04. + Largest element of DIIS residual : -0.10680773E-04. + The total correlation energy is -0.132777910340 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.52239957E-05. + Largest element of DIIS residual : -0.46871216E-05. + The total correlation energy is -0.132777861192 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.15201950E-05. + Largest element of DIIS residual : 0.11794084E-05. + The total correlation energy is -0.132777747127 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.70630683E-06. + Largest element of DIIS residual : 0.40873383E-06. + The total correlation energy is -0.132777698312 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.19798758E-06. + Largest element of DIIS residual : 0.15987856E-06. + The total correlation energy is -0.132777683966 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.10948835E-06. + Largest element of DIIS residual : 0.10119472E-06. + The total correlation energy is -0.132777677536 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.67945295E-07. + Largest element of DIIS residual : 0.41841178E-07. + The total correlation energy is -0.132777674341 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.28436838E-07. + Largest element of DIIS residual : -0.22395102E-07. + The total correlation energy is -0.132777672833 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : 0.10670369E-07. + Largest element of DIIS residual : 0.42218466E-08. + The total correlation energy is -0.132777672313 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.21597478E-08. + Largest element of DIIS residual : 0.17767590E-08. + The total correlation energy is -0.132777672299 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.63910681E-09. + Largest element of DIIS residual : -0.47464815E-09. + The total correlation energy is -0.132777672289 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.25716792E-09. + Largest element of DIIS residual : -0.15543975E-09. + The total correlation energy is -0.132777672289 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.74452671E-10. + Largest element of DIIS residual : -0.57550163E-10. + Amplitude equations converged in 19iterations. + The total correlation energy is -0.132777672288 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 7 ]-0.01614 [ 1 10 ]-0.01388 [ 1 8 ] 0.01264 +[ 4 17 ]-0.01013 [ 3 13 ]-0.01013 [ 1 5 ]-0.00891 +[ 2 12 ] 0.00889 [ 2 11 ] 0.00291 [ 4 18 ]-0.00164 +[ 3 14 ]-0.00164 [ 1 9 ]-0.00000 [ 1 6 ] 0.00000 +[ 1 4 ] 0.00000 [ 1 4 ] 0.00000 [ 1 4 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 12 symmetry allowed elements): 0.0314726007. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 18 14]-0.02496 [ 3 2 14 12]-0.02460 [ 4 2 18 12]-0.02460 +[ 4 3 21 6] 0.01397 [ 3 2 14 11]-0.01364 [ 4 2 18 11]-0.01364 +[ 4 2 19 7] 0.01356 [ 3 2 15 7] 0.01356 [ 3 1 14 8]-0.01332 +[ 4 1 18 8]-0.01332 [ 2 1 12 8]-0.01325 [ 4 3 17 14]-0.01258 +[ 4 3 18 13]-0.01258 [ 4 2 17 12]-0.01251 [ 3 2 13 12]-0.01251 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 120 symmetry allowed elements): 0.0788339073. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 9 ]-0.03942 [ 1 3 ] 0.02434 [ 2 10 ]-0.01565 +[ 1 4 ] 0.01460 [ 1 6 ]-0.01166 [ 1 7 ] 0.01090 +[ 1 8 ]-0.00000 [ 1 5 ] 0.00000 [ 1 2 ] 0.00000 +[ 1 2 ] 0.00000 [ 1 2 ] 0.00000 [ 1 2 ] 0.00000 +[ 1 2 ] 0.00000 [ 1 2 ] 0.00000 [ 1 2 ] 0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 8 symmetry allowed elements): 0.0534692855. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 14 11] 0.01184 [ 2 1 19 16] 0.01184 [ 2 1 10 6]-0.01150 +[ 2 1 19 17] 0.00959 [ 2 1 14 12] 0.00959 [ 2 1 10 3] 0.00754 +[ 2 1 15 11]-0.00701 [ 2 1 20 16]-0.00701 [ 2 1 9 6]-0.00660 +[ 2 1 9 3] 0.00654 [ 2 1 20 17]-0.00637 [ 2 1 15 12]-0.00637 +[ 2 1 15 13]-0.00348 [ 2 1 20 18]-0.00348 [ 2 1 9 4] 0.00277 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 24 symmetry allowed elements): 0.0313245740. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 12 10]-0.04337 [ 3 2 14 10]-0.03110 [ 4 2 18 10]-0.03110 +[ 2 2 12 9]-0.02516 [ 1 2 8 10]-0.02363 [ 2 1 12 6]-0.02323 +[ 2 2 11 10]-0.02299 [ 4 1 18 6]-0.02283 [ 3 1 14 6]-0.02283 +[ 4 1 21 11] 0.02167 [ 3 1 6 11]-0.02167 [ 3 1 21 16] 0.02167 +[ 4 1 6 16] 0.02167 [ 2 1 15 11] 0.02090 [ 2 1 19 16] 0.02090 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 396 symmetry allowed elements): 0.1730212152. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.115826927963 -74.906785554962 DIIS + 1 -0.128926526376 -74.919885153375 DIIS + 2 -0.131545868735 -74.922504495734 DIIS + 3 -0.132479130811 -74.923437757810 DIIS + 4 -0.132731190080 -74.923689817079 DIIS + 5 -0.132759991733 -74.923718618732 DIIS + 6 -0.132770199864 -74.923728826863 DIIS + 7 -0.132776363686 -74.923734990685 DIIS + 8 -0.132777910340 -74.923736537339 DIIS + 9 -0.132777861192 -74.923736488191 DIIS + 10 -0.132777747127 -74.923736374126 DIIS + 11 -0.132777698312 -74.923736325311 DIIS + 12 -0.132777683966 -74.923736310965 DIIS + 13 -0.132777677536 -74.923736304535 DIIS + 14 -0.132777674341 -74.923736301339 DIIS + 15 -0.132777672833 -74.923736299832 DIIS + 16 -0.132777672313 -74.923736299311 DIIS + 17 -0.132777672299 -74.923736299298 DIIS + 18 -0.132777672289 -74.923736299287 DIIS + 19 -0.132777672288 -74.923736299287 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000037391655751 + @TRPS2-I, E4ST B 0.000013874086684 + E(CCSD) = -74.923736299287 + E(CCSD(T)) = -74.925596169618 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.07/ 0.07 seconds. +--executable xvcc finished with status 0 in 0.16 seconds (walltime). + The final electronic energy is -74.925596169617521 a.u. + This computation required 20.85 seconds (walltime). +Program finished with exit code 0 at: Sat Mar 16 01:53:37 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aVQZ-EMSL_CCSDT.txt b/O/NR/CFOUR-CFOUR/FC/aVQZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..4ad800e --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aVQZ-EMSL_CCSDT.txt @@ -0,0 +1,1264 @@ +Starting run at: Mon Mar 18 11:06:04 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1054 + Mon Mar 18 11:06:05 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 80 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.18/ 0.80 seconds. +--executable xjoda finished with status 0 in 0.90 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 6 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 6.959000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 7 5 + 63.4200000000000 6.044000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.03 SECONDS. + @TWOEL-I, 19479 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 132339 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 82795 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 286616 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 521229. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.87/ 0.97 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.92/ 1.04 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.11 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.08/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 80 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 20 + 2 11 + 3 11 + 4 8 + 5 11 + 6 8 + 7 8 + 8 3 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 390598 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.983103233954296 0.8865464816D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.975610745386135 0.8862806449D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.541059956955209 0.2389470362D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.890180016091776 0.2357970270D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.441444044678377 0.1559731745D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.796998166256557 0.5708211110D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.810630105323881 0.8657199030D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.810959535297016 0.2548509529D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.811044600144839 0.1290519688D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.811063527138600 0.3938640923D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.811064140691883 0.1036966078D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.811064141916361 0.3344008396D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.811064141934139 0.3850670498D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.811064141934395 0.1748549232D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.811064141934025 0.2765542950D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.811064141934239 0.3537234524D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.811064141934281 0.3139486097D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.99999999999999 + E(ROHF)= -74.811064141934310 0.3909569890D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7067934906 -563.4604966572 Ag Ag (1) + 2 2 -1.4047383316 -38.2248733170 Ag Ag (1) + 3 51 -0.7027474745 -19.1227309626 u B1u (5) + 4 32 -0.7027474745 -19.1227309626 u B3u (3) + 5 21 -0.6065678065 -16.5055491417 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 52 0.1324830006 3.6050457246 u B1u (5) + 7 33 0.1324830006 3.6050457246 u B3u (3) + 8 3 0.1358717360 3.6972579002 Ag Ag (1) + 9 22 0.1401442466 3.8135188245 Au B2u (2) + 10 4 0.4605880684 12.5332385178 g Ag (1) + 11 70 0.4605880684 12.5332385178 g B2g (7) + 12 62 0.4710618925 12.8182457612 g B3g (6) + 13 43 0.4710618925 12.8182457612 g B1g (4) + 14 5 0.4742624950 12.9053385845 Ag Ag (1) + 15 34 0.6789923154 18.4763202198 u B3u (3) + 16 53 0.6789923154 18.4763202198 u B1u (5) + 17 23 0.7132291485 19.4079518116 Au B2u (2) + 18 6 0.8745729195 23.7983390231 Ag Ag (1) + 19 35 1.3086784867 35.6109520497 u B3u (3) + 20 54 1.3086784867 35.6109520497 u B1u (5) + 21 24 1.3226204990 35.9903334909 u B2u (2) + 22 78 1.3226204990 35.9903334909 u Au (8) + 23 36 1.3310066618 36.2185325828 u B3u (3) + 24 55 1.3310066618 36.2185325828 u B1u (5) + 25 25 1.3337867632 36.2941829870 Au B2u (2) + 26 71 1.4657545335 39.8852085816 g B2g (7) + 27 7 1.4657545335 39.8852085816 g Ag (1) + 28 63 1.5005038246 40.8307848656 g B3g (6) + 29 44 1.5005038246 40.8307848656 g B1g (4) + 30 8 1.5105807806 41.1049927764 Ag Ag (1) + 31 56 2.6663955230 72.5563108731 u B1u (5) + 32 37 2.6663955230 72.5563108731 u B3u (3) + 33 26 2.7349439295 74.4216078436 Au B2u (2) + 34 9 3.5909469186 97.7146333719 g Ag (1) + 35 72 3.5909469186 97.7146333719 g B2g (7) + 36 45 3.6114001437 98.2711939222 g B1g (4) + 37 64 3.6114001437 98.2711939222 g B3g (6) + 38 10 3.6260070254 98.6686673804 g Ag (1) + 39 73 3.6260070254 98.6686673804 g B2g (7) + 40 46 3.6347701120 98.9071230894 g B1g (4) + 41 65 3.6347701120 98.9071230894 g B3g (6) + 42 11 3.6376909778 98.9866038872 Ag Ag (1) + 43 12 3.8894733753 105.8379512384 Ag Ag (1) + 44 57 3.9652549730 107.9000733488 u B1u (5) + 45 38 3.9652549730 107.9000733488 u B3u (3) + 46 79 4.0002876018 108.8533596436 u Au (8) + 47 27 4.0002876018 108.8533596436 u B2u (2) + 48 58 4.0212341961 109.4233454518 u B1u (5) + 49 39 4.0212341961 109.4233454518 u B3u (3) + 50 28 4.0281347587 109.6111193071 Au B2u (2) + 51 74 4.2260434489 114.9964885534 g B2g (7) + 52 13 4.2260434489 114.9964885534 g Ag (1) + 53 66 4.2853562202 116.6104711147 g B3g (6) + 54 47 4.2853562202 116.6104711147 g B1g (4) + 55 14 4.3041247273 117.1211881567 Ag Ag (1) + 56 40 10.2771960395 279.6567217069 u B3u (3) + 57 59 10.2771960395 279.6567217069 u B1u (5) + 58 29 10.3492118300 281.6163709942 Au B2u (2) + 59 15 10.4924920340 285.5152235591 g Ag (1) + 60 75 10.4924920340 285.5152235591 g B2g (7) + 61 48 10.5303441610 286.5452322985 g B1g (4) + 62 67 10.5303441610 286.5452322985 g B3g (6) + 63 76 10.5573160936 287.2791758988 g B2g (7) + 64 16 10.5573160936 287.2791758988 g Ag (1) + 65 49 10.5734728289 287.7188230166 g B1g (4) + 66 68 10.5734728289 287.7188230166 g B3g (6) + 67 17 10.5788540340 287.8652530506 Ag Ag (1) + 68 60 11.7077400365 318.5838028818 u B1u (5) + 69 41 11.7077400365 318.5838028818 u B3u (3) + 70 80 11.7596121330 319.9953143864 u Au (8) + 71 30 11.7596121330 319.9953143864 u B2u (2) + 72 42 11.7907596300 320.8428808695 u B3u (3) + 73 61 11.7907596300 320.8428808695 u B1u (5) + 74 31 11.8011223320 321.1248643260 Au B2u (2) + 75 18 12.5307530326 340.9791250600 g Ag (1) + 76 77 12.5307530326 340.9791250600 g B2g (7) + 77 69 12.5946395160 342.7175646558 g B3g (6) + 78 50 12.5946395160 342.7175646558 g B1g (4) + 79 19 12.6157615963 343.2923256791 Ag Ag (1) + 80 20 40.4054041653 1099.4869441727 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6338704241 -561.4761591373 Ag Ag (1) + 2 2 -1.0858990253 -29.5488147107 Ag Ag (1) + 3 21 -0.5269982260 -14.3403507792 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 32 0.0611069531 1.6628047304 u B3u (3) + 5 51 0.0611069531 1.6628047304 u B1u (5) + 6 22 0.1424765182 3.8769831626 Au B2u (2) + 7 3 0.1464701549 3.9856555416 Ag Ag (1) + 8 52 0.1950295322 5.3070233752 u B1u (5) + 9 33 0.1950295322 5.3070233752 u B3u (3) + 10 4 0.4785171680 13.0211141221 g Ag (1) + 11 70 0.4785171680 13.0211141221 g B2g (7) + 12 43 0.4810327987 13.0895679135 g B1g (4) + 13 62 0.4810327987 13.0895679135 g B3g (6) + 14 5 0.4822530039 13.1227713841 Ag Ag (1) + 15 23 0.7299007555 19.8616093010 Au B2u (2) + 16 34 0.8012621387 21.8034512592 u B3u (3) + 17 53 0.8012621387 21.8034512592 u B1u (5) + 18 6 0.9229131943 25.1137447755 Ag Ag (1) + 19 54 1.3263778867 36.0925772093 u B1u (5) + 20 35 1.3263778867 36.0925772093 u B3u (3) + 21 24 1.3349176622 36.3249563145 u B2u (2) + 22 78 1.3349176622 36.3249563145 u Au (8) + 23 36 1.3402892237 36.4711239327 u B3u (3) + 24 55 1.3402892237 36.4711239327 u B1u (5) + 25 25 1.3420783242 36.5198078314 Au B2u (2) + 26 7 1.5579863812 42.3949647511 Ag Ag (1) + 27 63 1.5605621142 42.4650540078 g B3g (6) + 28 44 1.5605621142 42.4650540078 g B1g (4) + 29 71 1.5728144827 42.7984579071 g B2g (7) + 30 8 1.5728144827 42.7984579071 g Ag (1) + 31 26 2.7698562094 75.3716192772 Au B2u (2) + 32 56 2.8208065756 76.7580492247 u B1u (5) + 33 37 2.8208065756 76.7580492247 u B3u (3) + 34 9 3.6188684518 98.4744169173 g Ag (1) + 35 72 3.6188684518 98.4744169173 g B2g (7) + 36 45 3.6328141098 98.8538975639 g B1g (4) + 37 64 3.6328141098 98.8538975639 g B3g (6) + 38 10 3.6429602195 99.1299872425 g Ag (1) + 39 73 3.6429602195 99.1299872425 g B2g (7) + 40 65 3.6491221287 99.2976613172 g B3g (6) + 41 46 3.6491221287 99.2976613172 g B1g (4) + 42 11 3.6511883918 99.3538871945 Ag Ag (1) + 43 12 3.9750675441 108.1670869829 Ag Ag (1) + 44 38 4.0382741873 109.8870271861 u B3u (3) + 45 57 4.0382741873 109.8870271861 u B1u (5) + 46 79 4.0514664160 110.2460059792 u Au (8) + 47 27 4.0514664160 110.2460059792 u B2u (2) + 48 58 4.0599706310 110.4774174341 u B1u (5) + 49 39 4.0599706310 110.4774174341 u B3u (3) + 50 28 4.0628176928 110.5548899227 Au B2u (2) + 51 13 4.3788187680 119.1537163340 Ag Ag (1) + 52 66 4.3814760265 119.2260240149 g B3g (6) + 53 47 4.3814760265 119.2260240149 g B1g (4) + 54 74 4.3945635798 119.5821544457 g B2g (7) + 55 14 4.3945635798 119.5821544457 g Ag (1) + 56 29 10.3810337478 282.4822893995 Au B2u (2) + 57 40 10.3920334050 282.7816052896 u B3u (3) + 58 59 10.3920334050 282.7816052896 u B1u (5) + 59 15 10.5600070414 287.3524003102 g Ag (1) + 60 75 10.5600070414 287.3524003102 g B2g (7) + 61 48 10.5824854454 287.9640687788 g B1g (4) + 62 67 10.5824854454 287.9640687788 g B3g (6) + 63 76 10.5988374173 288.4090285560 g B2g (7) + 64 16 10.5988374173 288.4090285560 g Ag (1) + 65 49 10.6087669519 288.6792249281 g B1g (4) + 66 68 10.6087669519 288.6792249281 g B3g (6) + 67 17 10.6120965337 288.7698274551 Ag Ag (1) + 68 60 11.8176948908 321.5758265767 u B1u (5) + 69 41 11.8176948908 321.5758265767 u B3u (3) + 70 80 11.8374019036 322.1120816588 u Au (8) + 71 30 11.8374019036 322.1120816588 u B2u (2) + 72 61 11.8497784310 322.4488640922 u B1u (5) + 73 42 11.8497784310 322.4488640922 u B3u (3) + 74 31 11.8539606097 322.5626669578 Au B2u (2) + 75 18 12.6641108105 344.6079746834 g Ag (1) + 76 77 12.6641108105 344.6079746834 g B2g (7) + 77 50 12.6724872226 344.8359084469 g B1g (4) + 78 69 12.6724872226 344.8359084469 g B3g (6) + 79 19 12.6758350401 344.9270071902 Ag Ag (1) + 80 20 40.4483914583 1100.6566878853 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 5.54/ 0.91 seconds. +--executable xvscf finished with status 0 in 0.98 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 79 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 79 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 19479 AO integrals were read. + 26797 MO integrals (Spin case AAAA) were written to HF2AA. + 26797 MO integrals (Spin case BBBB) were written to HF2BB. + 53092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 82795 AO integrals were read. + 99456 MO integrals (Spin case AAAA) were written to HF2AA. + 99456 MO integrals (Spin case BBBB) were written to HF2BB. + 198912 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 132339 AO integrals were read. + 168582 MO integrals (Spin case AAAA) were written to HF2AA. + 168582 MO integrals (Spin case BBBB) were written to HF2BB. + 334506 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 286616 AO integrals were read. + 340539 MO integrals (Spin case AAAA) were written to HF2AA. + 340539 MO integrals (Spin case BBBB) were written to HF2BB. + 681078 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4047383 1 41 11.7077400 3 + 2 -0.6065678 2 42 11.7907596 3 + 3 -0.7027475 3 43 0.4710619 4 + 4 -0.7027475 5 44 1.5005038 4 + 5 0.1358717 1 45 3.6114001 4 + 6 0.4605881 1 46 3.6347701 4 + 7 0.4742625 1 47 4.2853562 4 + 8 0.8745729 1 48 10.5303442 4 + 9 1.4657545 1 49 10.5734728 4 + 10 1.5105808 1 50 12.5946395 4 + 11 3.5909469 1 51 0.1324830 5 + 12 3.6260070 1 52 0.6789923 5 + 13 3.6376910 1 53 1.3086785 5 + 14 3.8894734 1 54 1.3310067 5 + 15 4.2260434 1 55 2.6663955 5 + 16 4.3041247 1 56 3.9652550 5 + 17 10.4924920 1 57 4.0212342 5 + 18 10.5573161 1 58 10.2771960 5 + 19 10.5788540 1 59 11.7077400 5 + 20 12.5307530 1 60 11.7907596 5 + 21 12.6157616 1 61 0.4710619 6 + 22 40.4054042 1 62 1.5005038 6 + 23 0.1401442 2 63 3.6114001 6 + 24 0.7132291 2 64 3.6347701 6 + 25 1.3226205 2 65 4.2853562 6 + 26 1.3337868 2 66 10.5303442 6 + 27 2.7349439 2 67 10.5734728 6 + 28 4.0002876 2 68 12.5946395 6 + 29 4.0281348 2 69 0.4605881 7 + 30 10.3492118 2 70 1.4657545 7 + 31 11.7596121 2 71 3.5909469 7 + 32 11.8011223 2 72 3.6260070 7 + 33 0.1324830 3 73 4.2260434 7 + 34 0.6789923 3 74 10.4924920 7 + 35 1.3086785 3 75 10.5573161 7 + 36 1.3310067 3 76 12.5307530 7 + 37 2.6663955 3 77 1.3226205 8 + 38 3.9652550 3 78 4.0002876 8 + 39 4.0212342 3 79 11.7596121 8 + 40 10.2771960 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0858990 1 41 11.8497784 3 + 2 -0.5269982 2 42 0.4810328 4 + 3 0.1464702 1 43 1.5605621 4 + 4 0.4785172 1 44 3.6328141 4 + 5 0.4822530 1 45 3.6491221 4 + 6 0.9229132 1 46 4.3814760 4 + 7 1.5579864 1 47 10.5824854 4 + 8 1.5728145 1 48 10.6087670 4 + 9 3.6188685 1 49 12.6724872 4 + 10 3.6429602 1 50 0.0611070 5 + 11 3.6511884 1 51 0.1950295 5 + 12 3.9750675 1 52 0.8012621 5 + 13 4.3788188 1 53 1.3263779 5 + 14 4.3945636 1 54 1.3402892 5 + 15 10.5600070 1 55 2.8208066 5 + 16 10.5988374 1 56 4.0382742 5 + 17 10.6120965 1 57 4.0599706 5 + 18 12.6641108 1 58 10.3920334 5 + 19 12.6758350 1 59 11.8176949 5 + 20 40.4483915 1 60 11.8497784 5 + 21 0.1424765 2 61 0.4810328 6 + 22 0.7299008 2 62 1.5605621 6 + 23 1.3349177 2 63 3.6328141 6 + 24 1.3420783 2 64 3.6491221 6 + 25 2.7698562 2 65 4.3814760 6 + 26 4.0514664 2 66 10.5824854 6 + 27 4.0628177 2 67 10.6087670 6 + 28 10.3810337 2 68 12.6724872 6 + 29 11.8374019 2 69 0.4785172 7 + 30 11.8539606 2 70 1.5728145 7 + 31 0.0611070 3 71 3.6188685 7 + 32 0.1950295 3 72 3.6429602 7 + 33 0.8012621 3 73 4.3945636 7 + 34 1.3263779 3 74 10.5600070 7 + 35 1.3402892 3 75 10.5988374 7 + 36 2.8208066 3 76 12.6641108 7 + 37 4.0382742 3 77 1.3349177 8 + 38 4.0599706 3 78 4.0514664 8 + 39 10.3920334 3 79 11.8374019 8 + 40 11.8176949 3 +------------------------------------------------------------------------ + -1.40473833157010 -0.606567806535299 -0.702747474521137 + -0.702747474521145 0.135871735950532 0.460588068366662 + 0.474262495028933 0.874572919475925 1.46575453350876 + 1.51058078055746 3.59094691863208 3.62600702544352 + 3.63769097778511 3.88947337526388 4.22604344891045 + 4.30412472732544 10.4924920340191 10.5573160936317 + 10.5788540339543 12.5307530325709 12.6157615962706 + 40.4054041652560 0.140144246563560 0.713229148490970 + 1.32262049899838 1.33378676319081 2.73494392951861 + 4.00028760182880 4.02813475874582 10.3492118300099 + 11.7596121330032 11.8011223319869 0.132483000646932 + 0.678992315392107 1.30867848672671 1.33100666182046 + 2.66639552302572 3.96525497298878 4.02123419611967 + 10.2771960394654 11.7077400365402 11.7907596300128 + 0.471061892470883 1.50050382464566 3.61140014374317 + 3.63477011203487 4.28535622024718 10.5303441609860 + 10.5734728288978 12.5946395160421 0.132483000646928 + 0.678992315392135 1.30867848672671 1.33100666182047 + 2.66639552302565 3.96525497298878 4.02123419611967 + 10.2771960394661 11.7077400365402 11.7907596300128 + 0.471061892470877 1.50050382464565 3.61140014374317 + 3.63477011203487 4.28535622024716 10.5303441609860 + 10.5734728288978 12.5946395160421 0.460588068366663 + 1.46575453350874 3.59094691863208 3.62600702544354 + 4.22604344891044 10.4924920340192 10.5573160936316 + 12.5307530325710 1.32262049899838 4.00028760182878 + 11.7596121330032 + -1.08589902528501 -0.526998226012826 0.146470154899509 + 0.478517168007250 0.482253003868124 0.922913194318376 + 1.55798638121216 1.57281448274521 3.61886845184572 + 3.64296021945378 3.65118839178582 3.97506754408318 + 4.37881876795860 4.39456357980428 10.5600070413980 + 10.5988374172864 10.6120965336533 12.6641108104569 + 12.6758350400579 40.4483914583083 0.142476518215166 + 0.729900755469230 1.33491766223586 1.34207832415448 + 2.76985620941090 4.05146641604430 4.06281769278451 + 10.3810337477931 11.8374019036022 11.8539606096535 + 6.110695314211875E-002 0.195029532205124 0.801262138668230 + 1.32637788673650 1.34028922368938 2.82080657555486 + 4.03827418734357 4.05997063104306 10.3920334050196 + 11.8176948907593 11.8497784310439 0.481032798703783 + 1.56056211415482 3.63281410984468 3.64912212869063 + 4.38147602649542 10.5824854453686 10.6087669518529 + 12.6724872226430 6.110695314212018E-002 0.195029532205115 + 0.801262138668268 1.32637788673650 1.34028922368939 + 2.82080657555479 4.03827418734357 4.05997063104305 + 10.3920334050201 11.8176948907593 11.8497784310439 + 0.481032798703784 1.56056211415482 3.63281410984468 + 3.64912212869063 4.38147602649542 10.5824854453686 + 10.6087669518529 12.6724872226430 0.478517168007256 + 1.57281448274518 3.61886845184573 3.64296021945379 + 4.39456357980426 10.5600070413980 10.5988374172864 + 12.6641108104570 1.33491766223587 4.05146641604429 + 11.8374019036022 + @CHECKOUT-I, Total execution time (CPU/WALL): 8.09/ 56.52 seconds. +--executable xvtran finished with status 0 in 56.59 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 516003 + PPPH 109020 + PPHH 6012 + PHPH 3906 + PHHH 417 + HHHH 16 + + TOTAL 635374 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 572885 + PPPH 59373 + PPHH 1704 + PHPH 1324 + PHHH 84 + HHHH 4 + + TOTAL 635374 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 1084398 + PPPH1H 114957 + PPPH2H 56420 + PPHH 6064 + PHPH1P 1264 + PHPH2P 4109 + PHHH1P 140 + PHHH2P 227 + HHHH 9 + + TOTAL 1267588 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.811064141934 a.u. + E2(AA) = -0.033606978062 a.u. + E2(BB) = -0.004732496285 a.u. + E2(AB) = -0.123142448000 a.u. + E2(SINGLE) = -0.004412950637 a.u. + E2(TOT) = -0.161481922348 a.u. + Total MP2 energy = -74.976959014919 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 52 24]-0.01841 [ 3 2 34 24]-0.01841 [ 4 3 52 34]-0.01704 +[ 4 3 70 9] 0.01419 [ 3 2 44 10]-0.01219 [ 4 2 62 10]-0.01219 +[ 3 2 37 24]-0.01169 [ 4 2 55 24]-0.01169 [ 4 3 52 37]-0.01100 +[ 4 3 55 34]-0.01100 [ 4 3 55 37]-0.01093 [ 4 2 55 27]-0.01073 +[ 3 2 37 27]-0.01073 [ 4 2 52 27]-0.01071 [ 3 2 34 27]-0.01071 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2106 symmetry allowed elements): 0.0797936869. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 22 6]-0.01145 [ 2 1 43 31] 0.00852 [ 2 1 62 50] 0.00852 +[ 2 1 62 51] 0.00800 [ 2 1 43 32] 0.00800 [ 2 1 25 6]-0.00711 +[ 2 1 22 3] 0.00669 [ 2 1 25 12] 0.00642 [ 2 1 22 12] 0.00637 +[ 2 1 21 6]-0.00590 [ 2 1 42 31]-0.00520 [ 2 1 61 50]-0.00520 +[ 2 1 46 31]-0.00477 [ 2 1 65 50]-0.00477 [ 2 1 62 52] 0.00477 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 380 symmetry allowed elements): 0.0319300553. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 24 22]-0.03009 [ 4 2 52 22]-0.02178 [ 3 2 34 22]-0.02178 +[ 2 2 27 25]-0.01825 [ 2 1 24 6]-0.01760 [ 1 2 8 22]-0.01645 +[ 2 2 24 25]-0.01644 [ 4 1 52 6]-0.01635 [ 3 1 34 6]-0.01635 +[ 2 2 27 22]-0.01623 [ 2 2 10 7]-0.01615 [ 2 1 44 31] 0.01548 +[ 2 1 62 50] 0.01548 [ 2 2 23 22]-0.01533 [ 4 1 9 50] 0.01520 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6064 symmetry allowed elements): 0.1524501890. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.41/ 65.82 seconds. +--executable xintprc finished with status 0 in 65.88 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.165957723415 a.u. + transposing abij + The total correlation energy is -0.180021342351 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.79024289E-02. + Largest element of DIIS residual : -0.79024289E-02. + transposing abij + The total correlation energy is -0.182982475657 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.36164671E-02. + Largest element of DIIS residual : -0.17833982E-02. + transposing abij + The total correlation energy is -0.184143849400 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.12975926E-02. + Largest element of DIIS residual : -0.78019383E-03. + transposing abij + The total correlation energy is -0.184354714585 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.58954228E-03. + Largest element of DIIS residual : -0.42579945E-03. + transposing abij + The total correlation energy is -0.184395640009 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.30831428E-03. + Largest element of DIIS residual : -0.20402571E-03. + transposing abij + The total correlation energy is -0.184413827015 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.10992503E-03. + Largest element of DIIS residual : 0.68173968E-04. + transposing abij + The total correlation energy is -0.184419183112 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.37782847E-04. + Largest element of DIIS residual : -0.12900891E-04. + transposing abij + The total correlation energy is -0.184422848850 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.83764224E-05. + Largest element of DIIS residual : 0.57354595E-05. + transposing abij + The total correlation energy is -0.184422729533 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.49718266E-05. + Largest element of DIIS residual : -0.28475976E-05. + transposing abij + The total correlation energy is -0.184422516965 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.10990921E-05. + Largest element of DIIS residual : 0.66985708E-06. + transposing abij + The total correlation energy is -0.184422414990 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.56397863E-06. + Largest element of DIIS residual : 0.49896866E-06. + transposing abij + The total correlation energy is -0.184422429384 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : 0.13318489E-06. + Largest element of DIIS residual : -0.13529218E-06. + transposing abij + The total correlation energy is -0.184422426573 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.49533669E-07. + Largest element of DIIS residual : 0.24109600E-07. + transposing abij + The total correlation energy is -0.184422429461 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.38308507E-07. + Largest element of DIIS residual : -0.11322491E-07. + transposing abij + The total correlation energy is -0.184422431101 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.20397669E-07. + Largest element of DIIS residual : -0.42097973E-08. + transposing abij + The total correlation energy is -0.184422432263 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.29238382E-08. + Largest element of DIIS residual : 0.16368670E-08. + transposing abij + The total correlation energy is -0.184422432322 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.47491335E-08. + Largest element of DIIS residual : 0.69068295E-09. + transposing abij + The total correlation energy is -0.184422432646 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.34202871E-09. + Largest element of DIIS residual : -0.27246561E-09. + transposing abij + The total correlation energy is -0.184422432709 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.11688720E-08. + Largest element of DIIS residual : 0.84113865E-10. + transposing abij + The total correlation energy is -0.184422432786 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.43877141E-09. + Largest element of DIIS residual : 0.45144899E-10. + transposing abij + The total correlation energy is -0.184422432819 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.11126374E-09. + Largest element of DIIS residual : -0.27902903E-10. + transposing abij + The total correlation energy is -0.184422432826 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.12193682E-09. + Largest element of DIIS residual : 0.17093604E-10. + transposing abij + The total correlation energy is -0.184422432835 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : 0.11531521E-10. + Largest element of DIIS residual : 0.81792976E-11. + Amplitude equations converged in 23iterations. + The total correlation energy is -0.184422432833 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01698 [ 1 8 ] 0.01404 [ 2 24 ] 0.01211 +[ 1 16 ]-0.01036 [ 1 5 ]-0.00916 [ 1 7 ]-0.00862 +[ 2 27 ] 0.00697 [ 2 23 ] 0.00605 [ 1 14 ]-0.00564 +[ 4 51 ]-0.00556 [ 3 33 ]-0.00556 [ 2 29 ] 0.00511 +[ 2 26 ] 0.00425 [ 4 55 ] 0.00329 [ 3 37 ] 0.00329 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 48 symmetry allowed elements): 0.0341262685. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 34 24]-0.01958 [ 4 2 52 24]-0.01958 [ 4 3 52 34]-0.01880 +[ 4 3 70 9] 0.01434 [ 3 2 44 10]-0.01333 [ 4 2 62 10]-0.01333 +[ 4 2 55 24]-0.01189 [ 3 2 37 24]-0.01189 [ 4 3 55 34]-0.01173 +[ 4 3 52 37]-0.01173 [ 4 3 55 37]-0.01146 [ 3 2 34 27]-0.01126 +[ 4 2 52 27]-0.01126 [ 4 2 55 27]-0.01108 [ 3 2 37 27]-0.01108 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2106 symmetry allowed elements): 0.0840393186. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 21 ]-0.02388 [ 2 22 ]-0.02079 [ 1 3 ] 0.01691 +[ 1 6 ]-0.01637 [ 1 7 ]-0.01478 [ 1 5 ] 0.00881 +[ 1 13 ] 0.00852 [ 2 24 ]-0.00417 [ 2 27 ]-0.00407 +[ 2 28 ] 0.00180 [ 2 30 ]-0.00161 [ 1 19 ]-0.00155 +[ 1 12 ] 0.00083 [ 2 25 ] 0.00064 [ 1 20 ] 0.00028 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 28 symmetry allowed elements): 0.0443703863. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 22 6]-0.01041 [ 2 1 43 31] 0.01024 [ 2 1 62 50] 0.01024 +[ 2 1 62 51] 0.00952 [ 2 1 43 32] 0.00952 [ 2 1 42 31]-0.00766 +[ 2 1 61 50]-0.00766 [ 2 1 22 3] 0.00673 [ 2 1 61 51]-0.00668 +[ 2 1 42 32]-0.00668 [ 2 1 25 6]-0.00609 [ 2 1 21 6]-0.00591 +[ 2 1 62 52] 0.00557 [ 2 1 43 33] 0.00557 [ 2 1 25 12] 0.00551 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 380 symmetry allowed elements): 0.0347958193. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 24 22]-0.03555 [ 3 2 34 22]-0.02526 [ 4 2 52 22]-0.02526 +[ 4 1 9 50] 0.01980 [ 4 1 70 31] 0.01980 [ 3 1 70 50] 0.01980 +[ 3 1 9 31]-0.01980 [ 2 2 27 25]-0.01950 [ 2 2 27 22]-0.01948 +[ 2 1 44 31] 0.01933 [ 2 1 62 50] 0.01933 [ 1 2 8 22]-0.01923 +[ 2 2 24 21]-0.01914 [ 2 1 24 6]-0.01898 [ 2 2 24 25]-0.01864 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6064 symmetry allowed elements): 0.1846395684. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.165957723415 -74.977021865349 DIIS + 1 -0.180021342351 -74.991085484285 DIIS + 2 -0.182982475657 -74.994046617592 DIIS + 3 -0.184143849400 -74.995207991335 DIIS + 4 -0.184354714585 -74.995418856519 DIIS + 5 -0.184395640009 -74.995459781943 DIIS + 6 -0.184413827015 -74.995477968950 DIIS + 7 -0.184419183112 -74.995483325047 DIIS + 8 -0.184422848850 -74.995486990784 DIIS + 9 -0.184422729533 -74.995486871467 DIIS + 10 -0.184422516965 -74.995486658899 DIIS + 11 -0.184422414990 -74.995486556924 DIIS + 12 -0.184422429384 -74.995486571319 DIIS + 13 -0.184422426573 -74.995486568507 DIIS + 14 -0.184422429461 -74.995486571395 DIIS + 15 -0.184422431101 -74.995486573036 DIIS + 16 -0.184422432263 -74.995486574197 DIIS + 17 -0.184422432322 -74.995486574256 DIIS + 18 -0.184422432646 -74.995486574581 DIIS + 19 -0.184422432709 -74.995486574643 DIIS + 20 -0.184422432786 -74.995486574720 DIIS + 21 -0.184422432819 -74.995486574753 DIIS + 22 -0.184422432826 -74.995486574760 DIIS + 23 -0.184422432833 -74.995486574767 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.81106414193431 a.u. + The correlation energy is -0.18442243283290 a.u. + The total energy is -74.99548657476721 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 334.08/ 42.46 seconds. +--executable xvcc finished with status 0 in 42.56 seconds (walltime). + The final electronic energy is -74.995486574767213 a.u. + This computation required 168.18 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 18 11:08:53 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aVQZ-EMSL_CCSDpT.txt b/O/NR/CFOUR-CFOUR/FC/aVQZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..af07bba --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aVQZ-EMSL_CCSDpT.txt @@ -0,0 +1,1227 @@ +Starting run at: Mon Mar 18 10:37:59 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra650 + Mon Mar 18 10:38:00 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVQZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 80 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 1.18 seconds. +--executable xjoda finished with status 0 in 1.24 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 5 1 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 6 + 61420.0000000000 9.000000000000001E-005 -2.000000000000000E-005 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 9199.00000000000 6.980000000000001E-004 -1.590000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2091.00000000000 3.664000000000000E-003 -8.290000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 590.900000000000 1.521800000000000E-002 -3.508000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 192.300000000000 5.242300000000000E-002 -1.215600000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 69.3200000000000 0.145921000000000 -3.626100000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 26.9700000000000 0.305258000000000 -8.299200000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 11.1000000000000 0.398508000000000 -0.152090000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 4.68200000000000 0.216980000000000 -0.115331000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1.42800000000000 1.759400000000000E-002 0.288979000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.554700000000000 -2.502000000000000E-003 0.586128000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.206700000000000 9.540000000000000E-004 0.277624000000000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 6.959000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 7 5 + 63.4200000000000 6.044000000000000E-003 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 14.6600000000000 4.179900000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 4.45900000000000 0.161143000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.53100000000000 0.356731000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.530200000000000 0.448309000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.175000000000000 0.244940000000000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 5.348000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 4 4 + 3.77500000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.30000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.444000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.154000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.66600000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.859000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.324000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.84600000000000 1.00000000000000 0.000000000000000E+000 + 0.714000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.03/ 0.03 SECONDS. + @TWOEL-I, 19479 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 132339 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 82795 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 286616 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 521229. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.98/ 1.36 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.02/ 1.68 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.72 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 0.03 seconds. +--executable xvmol2ja finished with status 0 in 0.07 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 80 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 20 + 2 11 + 3 11 + 4 8 + 5 11 + 6 8 + 7 8 + 8 3 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 390598 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 2 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -66.983103233954296 0.8865464816D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -68.975610745386135 0.8862806449D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.541059956955209 0.2389470362D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -72.890180016091776 0.2357970270D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.441444044678377 0.1559731745D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.796998166256557 0.5708211110D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.810630105323881 0.8657199030D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.810959535297016 0.2548509529D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.811044600144839 0.1290519688D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.811063527138600 0.3938640923D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.811064140691883 0.1036966078D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.811064141916361 0.3344008396D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.811064141934139 0.3850670498D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.811064141934395 0.1748549232D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.811064141934025 0.2765542950D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.811064141934239 0.3537234524D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.811064141934281 0.3139486097D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 2.99999999999999 + E(ROHF)= -74.811064141934310 0.3909569890D-10 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 5 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 6 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7067934906 -563.4604966572 Ag Ag (1) + 2 2 -1.4047383316 -38.2248733170 Ag Ag (1) + 3 51 -0.7027474745 -19.1227309626 u B1u (5) + 4 32 -0.7027474745 -19.1227309626 u B3u (3) + 5 21 -0.6065678065 -16.5055491417 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 52 0.1324830006 3.6050457246 u B1u (5) + 7 33 0.1324830006 3.6050457246 u B3u (3) + 8 3 0.1358717360 3.6972579002 Ag Ag (1) + 9 22 0.1401442466 3.8135188245 Au B2u (2) + 10 4 0.4605880684 12.5332385178 g Ag (1) + 11 70 0.4605880684 12.5332385178 g B2g (7) + 12 62 0.4710618925 12.8182457612 g B3g (6) + 13 43 0.4710618925 12.8182457612 g B1g (4) + 14 5 0.4742624950 12.9053385845 Ag Ag (1) + 15 34 0.6789923154 18.4763202198 u B3u (3) + 16 53 0.6789923154 18.4763202198 u B1u (5) + 17 23 0.7132291485 19.4079518116 Au B2u (2) + 18 6 0.8745729195 23.7983390231 Ag Ag (1) + 19 35 1.3086784867 35.6109520497 u B3u (3) + 20 54 1.3086784867 35.6109520497 u B1u (5) + 21 24 1.3226204990 35.9903334909 u B2u (2) + 22 78 1.3226204990 35.9903334909 u Au (8) + 23 36 1.3310066618 36.2185325828 u B3u (3) + 24 55 1.3310066618 36.2185325828 u B1u (5) + 25 25 1.3337867632 36.2941829870 Au B2u (2) + 26 71 1.4657545335 39.8852085816 g B2g (7) + 27 7 1.4657545335 39.8852085816 g Ag (1) + 28 63 1.5005038246 40.8307848656 g B3g (6) + 29 44 1.5005038246 40.8307848656 g B1g (4) + 30 8 1.5105807806 41.1049927764 Ag Ag (1) + 31 56 2.6663955230 72.5563108731 u B1u (5) + 32 37 2.6663955230 72.5563108731 u B3u (3) + 33 26 2.7349439295 74.4216078436 Au B2u (2) + 34 9 3.5909469186 97.7146333719 g Ag (1) + 35 72 3.5909469186 97.7146333719 g B2g (7) + 36 45 3.6114001437 98.2711939222 g B1g (4) + 37 64 3.6114001437 98.2711939222 g B3g (6) + 38 10 3.6260070254 98.6686673804 g Ag (1) + 39 73 3.6260070254 98.6686673804 g B2g (7) + 40 46 3.6347701120 98.9071230894 g B1g (4) + 41 65 3.6347701120 98.9071230894 g B3g (6) + 42 11 3.6376909778 98.9866038872 Ag Ag (1) + 43 12 3.8894733753 105.8379512384 Ag Ag (1) + 44 57 3.9652549730 107.9000733488 u B1u (5) + 45 38 3.9652549730 107.9000733488 u B3u (3) + 46 79 4.0002876018 108.8533596436 u Au (8) + 47 27 4.0002876018 108.8533596436 u B2u (2) + 48 58 4.0212341961 109.4233454518 u B1u (5) + 49 39 4.0212341961 109.4233454518 u B3u (3) + 50 28 4.0281347587 109.6111193071 Au B2u (2) + 51 74 4.2260434489 114.9964885534 g B2g (7) + 52 13 4.2260434489 114.9964885534 g Ag (1) + 53 66 4.2853562202 116.6104711147 g B3g (6) + 54 47 4.2853562202 116.6104711147 g B1g (4) + 55 14 4.3041247273 117.1211881567 Ag Ag (1) + 56 40 10.2771960395 279.6567217069 u B3u (3) + 57 59 10.2771960395 279.6567217069 u B1u (5) + 58 29 10.3492118300 281.6163709942 Au B2u (2) + 59 15 10.4924920340 285.5152235591 g Ag (1) + 60 75 10.4924920340 285.5152235591 g B2g (7) + 61 48 10.5303441610 286.5452322985 g B1g (4) + 62 67 10.5303441610 286.5452322985 g B3g (6) + 63 76 10.5573160936 287.2791758988 g B2g (7) + 64 16 10.5573160936 287.2791758988 g Ag (1) + 65 49 10.5734728289 287.7188230166 g B1g (4) + 66 68 10.5734728289 287.7188230166 g B3g (6) + 67 17 10.5788540340 287.8652530506 Ag Ag (1) + 68 60 11.7077400365 318.5838028818 u B1u (5) + 69 41 11.7077400365 318.5838028818 u B3u (3) + 70 80 11.7596121330 319.9953143864 u Au (8) + 71 30 11.7596121330 319.9953143864 u B2u (2) + 72 42 11.7907596300 320.8428808695 u B3u (3) + 73 61 11.7907596300 320.8428808695 u B1u (5) + 74 31 11.8011223320 321.1248643260 Au B2u (2) + 75 18 12.5307530326 340.9791250600 g Ag (1) + 76 77 12.5307530326 340.9791250600 g B2g (7) + 77 69 12.5946395160 342.7175646558 g B3g (6) + 78 50 12.5946395160 342.7175646558 g B1g (4) + 79 19 12.6157615963 343.2923256791 Ag Ag (1) + 80 20 40.4054041653 1099.4869441727 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6338704241 -561.4761591373 Ag Ag (1) + 2 2 -1.0858990253 -29.5488147107 Ag Ag (1) + 3 21 -0.5269982260 -14.3403507792 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 32 0.0611069531 1.6628047304 u B3u (3) + 5 51 0.0611069531 1.6628047304 u B1u (5) + 6 22 0.1424765182 3.8769831626 Au B2u (2) + 7 3 0.1464701549 3.9856555416 Ag Ag (1) + 8 52 0.1950295322 5.3070233752 u B1u (5) + 9 33 0.1950295322 5.3070233752 u B3u (3) + 10 4 0.4785171680 13.0211141221 g Ag (1) + 11 70 0.4785171680 13.0211141221 g B2g (7) + 12 43 0.4810327987 13.0895679135 g B1g (4) + 13 62 0.4810327987 13.0895679135 g B3g (6) + 14 5 0.4822530039 13.1227713841 Ag Ag (1) + 15 23 0.7299007555 19.8616093010 Au B2u (2) + 16 34 0.8012621387 21.8034512592 u B3u (3) + 17 53 0.8012621387 21.8034512592 u B1u (5) + 18 6 0.9229131943 25.1137447755 Ag Ag (1) + 19 54 1.3263778867 36.0925772093 u B1u (5) + 20 35 1.3263778867 36.0925772093 u B3u (3) + 21 24 1.3349176622 36.3249563145 u B2u (2) + 22 78 1.3349176622 36.3249563145 u Au (8) + 23 36 1.3402892237 36.4711239327 u B3u (3) + 24 55 1.3402892237 36.4711239327 u B1u (5) + 25 25 1.3420783242 36.5198078314 Au B2u (2) + 26 7 1.5579863812 42.3949647511 Ag Ag (1) + 27 63 1.5605621142 42.4650540078 g B3g (6) + 28 44 1.5605621142 42.4650540078 g B1g (4) + 29 71 1.5728144827 42.7984579071 g B2g (7) + 30 8 1.5728144827 42.7984579071 g Ag (1) + 31 26 2.7698562094 75.3716192772 Au B2u (2) + 32 56 2.8208065756 76.7580492247 u B1u (5) + 33 37 2.8208065756 76.7580492247 u B3u (3) + 34 9 3.6188684518 98.4744169173 g Ag (1) + 35 72 3.6188684518 98.4744169173 g B2g (7) + 36 45 3.6328141098 98.8538975639 g B1g (4) + 37 64 3.6328141098 98.8538975639 g B3g (6) + 38 10 3.6429602195 99.1299872425 g Ag (1) + 39 73 3.6429602195 99.1299872425 g B2g (7) + 40 65 3.6491221287 99.2976613172 g B3g (6) + 41 46 3.6491221287 99.2976613172 g B1g (4) + 42 11 3.6511883918 99.3538871945 Ag Ag (1) + 43 12 3.9750675441 108.1670869829 Ag Ag (1) + 44 38 4.0382741873 109.8870271861 u B3u (3) + 45 57 4.0382741873 109.8870271861 u B1u (5) + 46 79 4.0514664160 110.2460059792 u Au (8) + 47 27 4.0514664160 110.2460059792 u B2u (2) + 48 58 4.0599706310 110.4774174341 u B1u (5) + 49 39 4.0599706310 110.4774174341 u B3u (3) + 50 28 4.0628176928 110.5548899227 Au B2u (2) + 51 13 4.3788187680 119.1537163340 Ag Ag (1) + 52 66 4.3814760265 119.2260240149 g B3g (6) + 53 47 4.3814760265 119.2260240149 g B1g (4) + 54 74 4.3945635798 119.5821544457 g B2g (7) + 55 14 4.3945635798 119.5821544457 g Ag (1) + 56 29 10.3810337478 282.4822893995 Au B2u (2) + 57 40 10.3920334050 282.7816052896 u B3u (3) + 58 59 10.3920334050 282.7816052896 u B1u (5) + 59 15 10.5600070414 287.3524003102 g Ag (1) + 60 75 10.5600070414 287.3524003102 g B2g (7) + 61 48 10.5824854454 287.9640687788 g B1g (4) + 62 67 10.5824854454 287.9640687788 g B3g (6) + 63 76 10.5988374173 288.4090285560 g B2g (7) + 64 16 10.5988374173 288.4090285560 g Ag (1) + 65 49 10.6087669519 288.6792249281 g B1g (4) + 66 68 10.6087669519 288.6792249281 g B3g (6) + 67 17 10.6120965337 288.7698274551 Ag Ag (1) + 68 60 11.8176948908 321.5758265767 u B1u (5) + 69 41 11.8176948908 321.5758265767 u B3u (3) + 70 80 11.8374019036 322.1120816588 u Au (8) + 71 30 11.8374019036 322.1120816588 u B2u (2) + 72 61 11.8497784310 322.4488640922 u B1u (5) + 73 42 11.8497784310 322.4488640922 u B3u (3) + 74 31 11.8539606097 322.5626669578 Au B2u (2) + 75 18 12.6641108105 344.6079746834 g Ag (1) + 76 77 12.6641108105 344.6079746834 g B2g (7) + 77 50 12.6724872226 344.8359084469 g B1g (4) + 78 69 12.6724872226 344.8359084469 g B3g (6) + 79 19 12.6758350401 344.9270071902 Ag Ag (1) + 80 20 40.4483914583 1100.6566878853 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 7.23/ 1.64 seconds. +--executable xvscf finished with status 0 in 1.67 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 79 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 79 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 19479 AO integrals were read. + 26797 MO integrals (Spin case AAAA) were written to HF2AA. + 26797 MO integrals (Spin case BBBB) were written to HF2BB. + 53092 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 82795 AO integrals were read. + 99456 MO integrals (Spin case AAAA) were written to HF2AA. + 99456 MO integrals (Spin case BBBB) were written to HF2BB. + 198912 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 132339 AO integrals were read. + 168582 MO integrals (Spin case AAAA) were written to HF2AA. + 168582 MO integrals (Spin case BBBB) were written to HF2BB. + 334506 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 286616 AO integrals were read. + 340539 MO integrals (Spin case AAAA) were written to HF2AA. + 340539 MO integrals (Spin case BBBB) were written to HF2BB. + 681078 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4047383 1 41 11.7077400 3 + 2 -0.6065678 2 42 11.7907596 3 + 3 -0.7027475 3 43 0.4710619 4 + 4 -0.7027475 5 44 1.5005038 4 + 5 0.1358717 1 45 3.6114001 4 + 6 0.4605881 1 46 3.6347701 4 + 7 0.4742625 1 47 4.2853562 4 + 8 0.8745729 1 48 10.5303442 4 + 9 1.4657545 1 49 10.5734728 4 + 10 1.5105808 1 50 12.5946395 4 + 11 3.5909469 1 51 0.1324830 5 + 12 3.6260070 1 52 0.6789923 5 + 13 3.6376910 1 53 1.3086785 5 + 14 3.8894734 1 54 1.3310067 5 + 15 4.2260434 1 55 2.6663955 5 + 16 4.3041247 1 56 3.9652550 5 + 17 10.4924920 1 57 4.0212342 5 + 18 10.5573161 1 58 10.2771960 5 + 19 10.5788540 1 59 11.7077400 5 + 20 12.5307530 1 60 11.7907596 5 + 21 12.6157616 1 61 0.4710619 6 + 22 40.4054042 1 62 1.5005038 6 + 23 0.1401442 2 63 3.6114001 6 + 24 0.7132291 2 64 3.6347701 6 + 25 1.3226205 2 65 4.2853562 6 + 26 1.3337868 2 66 10.5303442 6 + 27 2.7349439 2 67 10.5734728 6 + 28 4.0002876 2 68 12.5946395 6 + 29 4.0281348 2 69 0.4605881 7 + 30 10.3492118 2 70 1.4657545 7 + 31 11.7596121 2 71 3.5909469 7 + 32 11.8011223 2 72 3.6260070 7 + 33 0.1324830 3 73 4.2260434 7 + 34 0.6789923 3 74 10.4924920 7 + 35 1.3086785 3 75 10.5573161 7 + 36 1.3310067 3 76 12.5307530 7 + 37 2.6663955 3 77 1.3226205 8 + 38 3.9652550 3 78 4.0002876 8 + 39 4.0212342 3 79 11.7596121 8 + 40 10.2771960 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0858990 1 41 11.8497784 3 + 2 -0.5269982 2 42 0.4810328 4 + 3 0.1464702 1 43 1.5605621 4 + 4 0.4785172 1 44 3.6328141 4 + 5 0.4822530 1 45 3.6491221 4 + 6 0.9229132 1 46 4.3814760 4 + 7 1.5579864 1 47 10.5824854 4 + 8 1.5728145 1 48 10.6087670 4 + 9 3.6188685 1 49 12.6724872 4 + 10 3.6429602 1 50 0.0611070 5 + 11 3.6511884 1 51 0.1950295 5 + 12 3.9750675 1 52 0.8012621 5 + 13 4.3788188 1 53 1.3263779 5 + 14 4.3945636 1 54 1.3402892 5 + 15 10.5600070 1 55 2.8208066 5 + 16 10.5988374 1 56 4.0382742 5 + 17 10.6120965 1 57 4.0599706 5 + 18 12.6641108 1 58 10.3920334 5 + 19 12.6758350 1 59 11.8176949 5 + 20 40.4483915 1 60 11.8497784 5 + 21 0.1424765 2 61 0.4810328 6 + 22 0.7299008 2 62 1.5605621 6 + 23 1.3349177 2 63 3.6328141 6 + 24 1.3420783 2 64 3.6491221 6 + 25 2.7698562 2 65 4.3814760 6 + 26 4.0514664 2 66 10.5824854 6 + 27 4.0628177 2 67 10.6087670 6 + 28 10.3810337 2 68 12.6724872 6 + 29 11.8374019 2 69 0.4785172 7 + 30 11.8539606 2 70 1.5728145 7 + 31 0.0611070 3 71 3.6188685 7 + 32 0.1950295 3 72 3.6429602 7 + 33 0.8012621 3 73 4.3945636 7 + 34 1.3263779 3 74 10.5600070 7 + 35 1.3402892 3 75 10.5988374 7 + 36 2.8208066 3 76 12.6641108 7 + 37 4.0382742 3 77 1.3349177 8 + 38 4.0599706 3 78 4.0514664 8 + 39 10.3920334 3 79 11.8374019 8 + 40 11.8176949 3 +------------------------------------------------------------------------ + -1.40473833157010 -0.606567806535299 -0.702747474521137 + -0.702747474521145 0.135871735950532 0.460588068366662 + 0.474262495028933 0.874572919475925 1.46575453350876 + 1.51058078055746 3.59094691863208 3.62600702544352 + 3.63769097778511 3.88947337526388 4.22604344891045 + 4.30412472732544 10.4924920340191 10.5573160936317 + 10.5788540339543 12.5307530325709 12.6157615962706 + 40.4054041652560 0.140144246563560 0.713229148490970 + 1.32262049899838 1.33378676319081 2.73494392951861 + 4.00028760182880 4.02813475874582 10.3492118300099 + 11.7596121330032 11.8011223319869 0.132483000646932 + 0.678992315392107 1.30867848672671 1.33100666182046 + 2.66639552302572 3.96525497298878 4.02123419611967 + 10.2771960394654 11.7077400365402 11.7907596300128 + 0.471061892470883 1.50050382464566 3.61140014374317 + 3.63477011203487 4.28535622024718 10.5303441609860 + 10.5734728288978 12.5946395160421 0.132483000646928 + 0.678992315392135 1.30867848672671 1.33100666182047 + 2.66639552302565 3.96525497298878 4.02123419611967 + 10.2771960394661 11.7077400365402 11.7907596300128 + 0.471061892470877 1.50050382464565 3.61140014374317 + 3.63477011203487 4.28535622024716 10.5303441609860 + 10.5734728288978 12.5946395160421 0.460588068366663 + 1.46575453350874 3.59094691863208 3.62600702544354 + 4.22604344891044 10.4924920340192 10.5573160936316 + 12.5307530325710 1.32262049899838 4.00028760182878 + 11.7596121330032 + -1.08589902528501 -0.526998226012826 0.146470154899509 + 0.478517168007250 0.482253003868124 0.922913194318376 + 1.55798638121216 1.57281448274521 3.61886845184572 + 3.64296021945378 3.65118839178582 3.97506754408318 + 4.37881876795860 4.39456357980428 10.5600070413980 + 10.5988374172864 10.6120965336533 12.6641108104569 + 12.6758350400579 40.4483914583083 0.142476518215166 + 0.729900755469230 1.33491766223586 1.34207832415448 + 2.76985620941090 4.05146641604430 4.06281769278451 + 10.3810337477931 11.8374019036022 11.8539606096535 + 6.110695314211875E-002 0.195029532205124 0.801262138668230 + 1.32637788673650 1.34028922368938 2.82080657555486 + 4.03827418734357 4.05997063104306 10.3920334050196 + 11.8176948907593 11.8497784310439 0.481032798703783 + 1.56056211415482 3.63281410984468 3.64912212869063 + 4.38147602649542 10.5824854453686 10.6087669518529 + 12.6724872226430 6.110695314212018E-002 0.195029532205115 + 0.801262138668268 1.32637788673650 1.34028922368939 + 2.82080657555479 4.03827418734357 4.05997063104305 + 10.3920334050201 11.8176948907593 11.8497784310439 + 0.481032798703784 1.56056211415482 3.63281410984468 + 3.64912212869063 4.38147602649542 10.5824854453686 + 10.6087669518529 12.6724872226430 0.478517168007256 + 1.57281448274518 3.61886845184573 3.64296021945379 + 4.39456357980426 10.5600070413980 10.5988374172864 + 12.6641108104570 1.33491766223587 4.05146641604429 + 11.8374019036022 + @CHECKOUT-I, Total execution time (CPU/WALL): 10.24/ 128.05 seconds. +--executable xvtran finished with status 0 in 128.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 516003 + PPPH 109020 + PPHH 6012 + PHPH 3906 + PHHH 417 + HHHH 16 + + TOTAL 635374 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 572885 + PPPH 59373 + PPHH 1704 + PHPH 1324 + PHHH 84 + HHHH 4 + + TOTAL 635374 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 1084398 + PPPH1H 114957 + PPPH2H 56420 + PPHH 6064 + PHPH1P 1264 + PHPH2P 4109 + PHHH1P 140 + PHHH2P 227 + HHHH 9 + + TOTAL 1267588 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.811064141934 a.u. + E2(AA) = -0.033606978062 a.u. + E2(BB) = -0.004732496285 a.u. + E2(AB) = -0.123142448000 a.u. + E2(SINGLE) = -0.004412950637 a.u. + E2(TOT) = -0.161481922348 a.u. + Total MP2 energy = -74.976959014919 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 52 24]-0.01841 [ 3 2 34 24]-0.01841 [ 4 3 52 34]-0.01704 +[ 4 3 70 9] 0.01419 [ 3 2 44 10]-0.01219 [ 4 2 62 10]-0.01219 +[ 3 2 37 24]-0.01169 [ 4 2 55 24]-0.01169 [ 4 3 52 37]-0.01100 +[ 4 3 55 34]-0.01100 [ 4 3 55 37]-0.01093 [ 4 2 55 27]-0.01073 +[ 3 2 37 27]-0.01073 [ 4 2 52 27]-0.01071 [ 3 2 34 27]-0.01071 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2106 symmetry allowed elements): 0.0797936869. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 22 6]-0.01145 [ 2 1 43 31] 0.00852 [ 2 1 62 50] 0.00852 +[ 2 1 62 51] 0.00800 [ 2 1 43 32] 0.00800 [ 2 1 25 6]-0.00711 +[ 2 1 22 3] 0.00669 [ 2 1 25 12] 0.00642 [ 2 1 22 12] 0.00637 +[ 2 1 21 6]-0.00590 [ 2 1 42 31]-0.00520 [ 2 1 61 50]-0.00520 +[ 2 1 46 31]-0.00477 [ 2 1 65 50]-0.00477 [ 2 1 62 52] 0.00477 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 380 symmetry allowed elements): 0.0319300553. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 24 22]-0.03009 [ 4 2 52 22]-0.02178 [ 3 2 34 22]-0.02178 +[ 2 2 27 25]-0.01825 [ 2 1 24 6]-0.01760 [ 1 2 8 22]-0.01645 +[ 2 2 24 25]-0.01644 [ 4 1 52 6]-0.01635 [ 3 1 34 6]-0.01635 +[ 2 2 27 22]-0.01623 [ 2 2 10 7]-0.01615 [ 2 1 44 31] 0.01548 +[ 2 1 62 50] 0.01548 [ 2 2 23 22]-0.01533 [ 4 1 9 50] 0.01520 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6064 symmetry allowed elements): 0.1524501890. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 2.06/ 70.50 seconds. +--executable xintprc finished with status 0 in 70.55 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.165957723415 a.u. + The total correlation energy is -0.176753220463 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.87489199E-02. + Largest element of DIIS residual : -0.87489199E-02. + The total correlation energy is -0.179130706492 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.29507216E-02. + Largest element of DIIS residual : -0.15386995E-02. + The total correlation energy is -0.179937072852 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.16443110E-02. + Largest element of DIIS residual : -0.11854148E-02. + The total correlation energy is -0.180111305772 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.45519221E-03. + Largest element of DIIS residual : -0.33339624E-03. + The total correlation energy is -0.180135117249 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.22671015E-03. + Largest element of DIIS residual : -0.13312371E-03. + The total correlation energy is -0.180141813212 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.89520102E-04. + Largest element of DIIS residual : -0.59973452E-04. + The total correlation energy is -0.180145348933 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.26108755E-04. + Largest element of DIIS residual : -0.12325666E-04. + The total correlation energy is -0.180146145235 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.84386238E-05. + Largest element of DIIS residual : -0.67179739E-05. + The total correlation energy is -0.180146403223 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.16919182E-05. + Largest element of DIIS residual : 0.15697268E-05. + The total correlation energy is -0.180146443657 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.13522713E-05. + Largest element of DIIS residual : -0.13343501E-05. + The total correlation energy is -0.180146444112 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.30863862E-06. + Largest element of DIIS residual : -0.29105343E-06. + The total correlation energy is -0.180146438574 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.21277986E-06. + Largest element of DIIS residual : -0.11566210E-06. + The total correlation energy is -0.180146436030 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.78151787E-07. + Largest element of DIIS residual : -0.66537241E-07. + The total correlation energy is -0.180146437293 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.34501697E-07. + Largest element of DIIS residual : 0.21952884E-07. + The total correlation energy is -0.180146439449 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.14728885E-07. + Largest element of DIIS residual : -0.13847390E-07. + The total correlation energy is -0.180146440362 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : 0.54431732E-08. + Largest element of DIIS residual : 0.26677311E-08. + The total correlation energy is -0.180146440760 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.15331496E-08. + Largest element of DIIS residual : 0.11317808E-08. + The total correlation energy is -0.180146440785 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.42837775E-09. + Largest element of DIIS residual : -0.45262999E-09. + The total correlation energy is -0.180146440781 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.25227368E-09. + Largest element of DIIS residual : -0.12549116E-09. + The total correlation energy is -0.180146440772 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.81663573E-10. + Largest element of DIIS residual : -0.49148674E-10. + Amplitude equations converged in 20iterations. + The total correlation energy is -0.180146440770 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = -0.0000000000. + <0|S^2 T1|0> = -0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01692 [ 1 8 ] 0.01377 [ 2 24 ] 0.01199 +[ 1 16 ]-0.01035 [ 1 5 ]-0.00886 [ 1 7 ]-0.00858 +[ 2 27 ] 0.00718 [ 2 23 ] 0.00612 [ 4 51 ]-0.00581 +[ 3 33 ]-0.00581 [ 1 14 ]-0.00573 [ 2 29 ] 0.00514 +[ 2 26 ] 0.00432 [ 4 55 ] 0.00345 [ 3 37 ] 0.00345 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 48 symmetry allowed elements): 0.0341041256. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 34 24]-0.01830 [ 4 2 52 24]-0.01830 [ 4 3 52 34]-0.01772 +[ 4 3 70 9] 0.01381 [ 3 2 44 10]-0.01281 [ 4 2 62 10]-0.01281 +[ 4 2 55 24]-0.01163 [ 3 2 37 24]-0.01163 [ 4 3 55 34]-0.01154 +[ 4 3 52 37]-0.01154 [ 4 3 55 37]-0.01126 [ 3 2 34 27]-0.01107 +[ 4 2 52 27]-0.01107 [ 4 2 55 27]-0.01086 [ 3 2 37 27]-0.01086 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 2106 symmetry allowed elements): 0.0806831234. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 21 ]-0.02383 [ 2 22 ]-0.02081 [ 1 3 ] 0.01715 +[ 1 6 ]-0.01654 [ 1 7 ]-0.01478 [ 1 5 ] 0.00889 +[ 1 13 ] 0.00850 [ 2 24 ]-0.00415 [ 2 27 ]-0.00405 +[ 2 28 ] 0.00184 [ 2 30 ]-0.00161 [ 1 19 ]-0.00156 +[ 2 25 ] 0.00080 [ 1 12 ] 0.00074 [ 1 20 ] 0.00028 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 28 symmetry allowed elements): 0.0445169885. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 22 6]-0.00969 [ 2 1 43 31] 0.00961 [ 2 1 62 50] 0.00961 +[ 2 1 62 51] 0.00899 [ 2 1 43 32] 0.00899 [ 2 1 42 31]-0.00680 +[ 2 1 61 50]-0.00680 [ 2 1 22 3] 0.00605 [ 2 1 61 51]-0.00602 +[ 2 1 42 32]-0.00602 [ 2 1 25 6]-0.00595 [ 2 1 62 52] 0.00538 +[ 2 1 43 33] 0.00538 [ 2 1 25 12] 0.00536 [ 2 1 21 6]-0.00534 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 380 symmetry allowed elements): 0.0326491046. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 24 22]-0.03403 [ 3 2 34 22]-0.02378 [ 4 2 52 22]-0.02378 +[ 2 2 27 22]-0.01930 [ 2 2 27 25]-0.01928 [ 4 1 9 50] 0.01900 +[ 4 1 70 31] 0.01900 [ 3 1 70 50] 0.01900 [ 3 1 9 31]-0.01900 +[ 1 2 8 22]-0.01870 [ 2 2 24 25]-0.01846 [ 2 1 44 31] 0.01844 +[ 2 1 62 50] 0.01844 [ 2 1 24 6]-0.01825 [ 2 2 10 7]-0.01799 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6064 symmetry allowed elements): 0.1780639505. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.165957723415 -74.977021865349 DIIS + 1 -0.176753220463 -74.987817362397 DIIS + 2 -0.179130706492 -74.990194848426 DIIS + 3 -0.179937072852 -74.991001214786 DIIS + 4 -0.180111305772 -74.991175447706 DIIS + 5 -0.180135117249 -74.991199259183 DIIS + 6 -0.180141813212 -74.991205955146 DIIS + 7 -0.180145348933 -74.991209490868 DIIS + 8 -0.180146145235 -74.991210287169 DIIS + 9 -0.180146403223 -74.991210545158 DIIS + 10 -0.180146443657 -74.991210585592 DIIS + 11 -0.180146444112 -74.991210586047 DIIS + 12 -0.180146438574 -74.991210580508 DIIS + 13 -0.180146436030 -74.991210577964 DIIS + 14 -0.180146437293 -74.991210579227 DIIS + 15 -0.180146439449 -74.991210581384 DIIS + 16 -0.180146440362 -74.991210582296 DIIS + 17 -0.180146440760 -74.991210582695 DIIS + 18 -0.180146440785 -74.991210582719 DIIS + 19 -0.180146440781 -74.991210582715 DIIS + 20 -0.180146440770 -74.991210582705 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000030625369003 + @TRPS2-I, E4ST B 0.000009115474209 + E(CCSD) = -74.991210582705 + E(CCSD(T)) = -74.995169012143 + @CHECKOUT-I, Total execution time (CPU/WALL): 7.84/ 1.00 seconds. +--executable xvcc finished with status 0 in 1.04 seconds (walltime). + The final electronic energy is -74.995169012143464 a.u. + This computation required 204.40 seconds (walltime). +Program finished with exit code 0 at: Mon Mar 18 10:41:24 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aVTZ-EMSL_CCSDT.txt b/O/NR/CFOUR-CFOUR/FC/aVTZ-EMSL_CCSDT.txt new file mode 100644 index 0000000..c831fa3 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aVTZ-EMSL_CCSDT.txt @@ -0,0 +1,1119 @@ +Starting run at: Sat Mar 16 07:06:37 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra329 + Sat Mar 16 07:06:37 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +#OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 46 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.21/ 0.44 seconds. +--executable xjoda finished with status 0 in 0.50 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 2744 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17273 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 11540 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 29966 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 61523. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.11/ 0.46 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.13/ 0.61 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 0.65 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.01 seconds. +--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 46 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 11 + 2 8 + 3 8 + 4 3 + 5 8 + 6 3 + 7 3 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: CORE + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Memory information: 139288 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -67.695991750244218 0.5870920258D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -69.319038294623553 0.5870014150D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.605962149121126 0.2445603856D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -73.048279988235223 0.2402294577D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.475763478537431 0.1541510583D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.794366991670401 0.5778032675D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.805994638419506 0.8518006158D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.806425192624147 0.2612881823D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.806489036506918 0.1096253612D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.806508097913635 0.4293157369D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.806508390758097 0.6981408060D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.806508391743677 0.1993457247D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.806508391747201 0.1797370983D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.806508391747130 0.5321836027D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.806508391747101 0.2215863926D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.806508391747045 0.2262965371D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.806508391747101 0.1384611314D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.806508391747229 0.9774719228D-11 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7091198755 -563.5238008081 Ag Ag (1) + 2 2 -1.4058014529 -38.2538023182 Ag Ag (1) + 3 31 -0.7027992195 -19.1241390142 u B1u (5) + 4 20 -0.7027992195 -19.1241390142 u B3u (3) + 5 12 -0.6066924751 -16.5089415453 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 21 0.1534038921 4.1743321230 u B3u (3) + 7 32 0.1534038921 4.1743321230 u B1u (5) + 8 3 0.1551902646 4.2229417896 Ag Ag (1) + 9 13 0.1629383777 4.4337786663 Au B2u (2) + 10 42 0.6222115526 16.9312371136 g B2g (7) + 11 4 0.6222115526 16.9312371136 g Ag (1) + 12 39 0.6381629693 17.3652972297 g B3g (6) + 13 28 0.6381629693 17.3652972297 g B1g (4) + 14 5 0.6428362890 17.4924647235 Ag Ag (1) + 15 33 0.8685528814 23.6345254591 u B1u (5) + 16 22 0.8685528814 23.6345254591 u B3u (3) + 17 14 0.9128955355 24.8411504217 Au B2u (2) + 18 6 1.2638173187 34.3902176079 Ag Ag (1) + 19 34 1.9950294580 54.2875114753 u B1u (5) + 20 23 1.9950294580 54.2875114753 u B3u (3) + 21 15 2.0172751073 54.8928463687 u B2u (2) + 22 45 2.0172751073 54.8928463687 u Au (8) + 23 24 2.0304940406 55.2525518308 u B3u (3) + 24 35 2.0304940406 55.2525518308 u B1u (5) + 25 16 2.0348339323 55.3706462870 Au B2u (2) + 26 43 2.0426144324 55.5823644583 g B2g (7) + 27 7 2.0426144324 55.5823644583 g Ag (1) + 28 29 2.0891405433 56.8484043002 g B1g (4) + 29 40 2.0891405433 56.8484043002 g B3g (6) + 30 8 2.1028587872 57.2216966948 Ag Ag (1) + 31 36 4.0634374254 110.5717537043 u B1u (5) + 32 25 4.0634374254 110.5717537043 u B3u (3) + 33 17 4.1386195715 112.6175639076 Au B2u (2) + 34 26 6.3351405569 172.3879385868 u B3u (3) + 35 37 6.3351405569 172.3879385868 u B1u (5) + 36 18 6.3809140124 173.6334976350 u B2u (2) + 37 46 6.3809140124 173.6334976350 u Au (8) + 38 27 6.4081401397 174.3743582215 u B3u (3) + 39 38 6.4081401397 174.3743582215 u B1u (5) + 40 19 6.4170957491 174.6180527445 Au B2u (2) + 41 9 6.8347763456 185.9837195925 g Ag (1) + 42 44 6.8347763456 185.9837195925 g B2g (7) + 43 41 6.9013506241 187.7952978110 g B3g (6) + 44 30 6.9013506241 187.7952978110 g B1g (4) + 45 10 6.9227569669 188.3777940102 Ag Ag (1) + 46 11 8.2672178502 224.9624345732 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6363648599 -561.5440361838 Ag Ag (1) + 2 2 -1.0871338826 -29.5824168874 Ag Ag (1) + 3 12 -0.5271439472 -14.3443160542 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 31 0.0633422470 1.7236301682 u B1u (5) + 5 20 0.0633422470 1.7236301682 u B3u (3) + 6 13 0.1661077622 4.5200220017 Au B2u (2) + 7 3 0.1688610620 4.5949431007 Ag Ag (1) + 8 21 0.2240662165 6.0971517242 u B3u (3) + 9 32 0.2240662165 6.0971517242 u B1u (5) + 10 28 0.6583156033 17.9136782790 Gg B1g (4) + 11 39 0.6583156033 17.9136782790 Gg B3g (6) + 12 42 0.6583193952 17.9137814618 Gg B2g (7) + 13 4 0.6583193952 17.9137814618 Gg Ag (1) + 14 5 0.6589217050 17.9301711455 Ag Ag (1) + 15 14 0.9358685404 25.4662776657 Au B2u (2) + 16 33 1.0162499655 27.6535674424 u B1u (5) + 17 22 1.0162499655 27.6535674424 u B3u (3) + 18 6 1.3353053310 36.3355053176 Ag Ag (1) + 19 34 2.0339163605 55.3456778890 u B1u (5) + 20 23 2.0339163605 55.3456778890 u B3u (3) + 21 15 2.0443789532 55.6303795111 u B2u (2) + 22 45 2.0443789532 55.6303795111 u Au (8) + 23 35 2.0510278913 55.8113063133 u B1u (5) + 24 24 2.0510278913 55.8113063133 u B3u (3) + 25 16 2.0532462547 55.8716710511 Au B2u (2) + 26 7 2.1680399283 58.9953657159 Ag Ag (1) + 27 29 2.1724181100 59.1145020976 g B1g (4) + 28 40 2.1724181100 59.1145020976 g B3g (6) + 29 43 2.1909981839 59.6200916104 g B2g (7) + 30 8 2.1909981839 59.6200916104 g Ag (1) + 31 17 4.1769643911 113.6609794938 Au B2u (2) + 32 25 4.2301744986 115.1089001308 u B3u (3) + 33 36 4.2301744986 115.1089001308 u B1u (5) + 34 26 6.4388904765 175.2111174256 u B3u (3) + 35 37 6.4388904765 175.2111174256 u B1u (5) + 36 18 6.4538847728 175.6191329712 u B2u (2) + 37 46 6.4538847728 175.6191329712 u Au (8) + 38 27 6.4634961513 175.8806718763 u B3u (3) + 39 38 6.4634961513 175.8806718763 u B1u (5) + 40 19 6.4667190366 175.9683710442 Au B2u (2) + 41 9 7.0022107890 190.5398424260 Ag Ag (1) + 42 41 7.0046174842 190.6053319326 g B1g (6) + 43 30 7.0046174842 190.6053319326 g B3g (4) + 44 10 7.0144234721 190.8721664282 g Ag (1) + 45 44 7.0144234721 190.8721664282 g B2g (7) + 46 11 8.3436221923 227.0415024196 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 1.30 seconds. +--executable xvscf finished with status 0 in 1.34 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 45 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 45 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 2744 AO integrals were read. + 3607 MO integrals (Spin case AAAA) were written to HF2AA. + 3607 MO integrals (Spin case BBBB) were written to HF2BB. + 7030 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 11540 AO integrals were read. + 13413 MO integrals (Spin case AAAA) were written to HF2AA. + 13413 MO integrals (Spin case BBBB) were written to HF2BB. + 26826 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17273 AO integrals were read. + 20871 MO integrals (Spin case AAAA) were written to HF2AA. + 20871 MO integrals (Spin case BBBB) were written to HF2BB. + 40891 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 29966 AO integrals were read. + 31962 MO integrals (Spin case AAAA) were written to HF2AA. + 31962 MO integrals (Spin case BBBB) were written to HF2BB. + 63924 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4058015 1 24 2.0304940 3 + 2 -0.6066925 2 25 4.0634374 3 + 3 -0.7027992 3 26 6.3351406 3 + 4 -0.7027992 5 27 6.4081401 3 + 5 0.1551903 1 28 0.6381630 4 + 6 0.6222116 1 29 2.0891405 4 + 7 0.6428363 1 30 6.9013506 4 + 8 1.2638173 1 31 0.1534039 5 + 9 2.0426144 1 32 0.8685529 5 + 10 2.1028588 1 33 1.9950295 5 + 11 6.8347763 1 34 2.0304940 5 + 12 6.9227570 1 35 4.0634374 5 + 13 8.2672179 1 36 6.3351406 5 + 14 0.1629384 2 37 6.4081401 5 + 15 0.9128955 2 38 0.6381630 6 + 16 2.0172751 2 39 2.0891405 6 + 17 2.0348339 2 40 6.9013506 6 + 18 4.1386196 2 41 0.6222116 7 + 19 6.3809140 2 42 2.0426144 7 + 20 6.4170957 2 43 6.8347763 7 + 21 0.1534039 3 44 2.0172751 8 + 22 0.8685529 3 45 6.3809140 8 + 23 1.9950295 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0871339 1 24 4.2301745 3 + 2 -0.5271439 2 25 6.4388905 3 + 3 0.1688611 1 26 6.4634962 3 + 4 0.6583194 1 27 0.6583156 4 + 5 0.6589217 1 28 2.1724181 4 + 6 1.3353053 1 29 7.0046175 4 + 7 2.1680399 1 30 0.0633422 5 + 8 2.1909982 1 31 0.2240662 5 + 9 7.0022108 1 32 1.0162500 5 + 10 7.0144235 1 33 2.0339164 5 + 11 8.3436222 1 34 2.0510279 5 + 12 0.1661078 2 35 4.2301745 5 + 13 0.9358685 2 36 6.4388905 5 + 14 2.0443790 2 37 6.4634962 5 + 15 2.0532463 2 38 0.6583156 6 + 16 4.1769644 2 39 2.1724181 6 + 17 6.4538848 2 40 7.0046175 6 + 18 6.4667190 2 41 0.6583194 7 + 19 0.0633422 3 42 2.1909982 7 + 20 0.2240662 3 43 7.0144235 7 + 21 1.0162500 3 44 2.0443790 8 + 22 2.0339164 3 45 6.4538848 8 + 23 2.0510279 3 +------------------------------------------------------------------------ + -1.40580145286589 -0.606692475080405 -0.702799219469123 + -0.702799219469134 0.155190264585762 0.622211552595268 + 0.642836289004852 1.26381731874558 2.04261443239750 + 2.10285878720820 6.83477634556802 6.92275696685813 + 8.26721785020405 0.162938377703775 0.912895535537655 + 2.01727510732648 2.03483393229299 4.13861957152923 + 6.38091401244382 6.41709574914699 0.153403892099627 + 0.868552881405404 1.99502945797784 2.03049404062265 + 4.06343742539241 6.33514055690423 6.40814013967060 + 0.638162969315046 2.08914054329975 6.90135062412717 + 0.153403892099632 0.868552881405391 1.99502945797784 + 2.03049404062265 4.06343742539239 6.33514055690426 + 6.40814013967061 0.638162969315045 2.08914054329976 + 6.90135062412717 0.622211552595264 2.04261443239750 + 6.83477634556803 2.01727510732648 6.38091401244384 + -1.08713388263194 -0.527143947198936 0.168861062045620 + 0.658319395175423 0.658921705007650 1.33530533098834 + 2.16803992831437 2.19099818388423 7.00221078895858 + 7.01442347206129 8.34362219230664 0.166107762154543 + 0.935868540431551 2.04437895322469 2.05324625469249 + 4.17696439107836 6.45388477276709 6.46671903657234 + 6.334224698853762E-002 0.224066216500729 1.01624996553420 + 2.03391636049689 2.05102789126538 4.23017449861861 + 6.43889047646097 6.46349615125664 0.658315603278287 + 2.17241811004890 7.00461748418929 6.334224698853545E-002 + 0.224066216500733 1.01624996553418 2.03391636049689 + 2.05102789126538 4.23017449861863 6.43889047646099 + 6.46349615125665 0.658315603278287 2.17241811004891 + 7.00461748418929 0.658319395175422 2.19099818388423 + 7.01442347206131 2.04437895322469 6.45388477276710 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.19/ 16.21 seconds. +--executable xvtran finished with status 0 in 16.25 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 48144 + PPPH 18360 + PPHH 1860 + PHPH 1230 + PHHH 243 + HHHH 16 + + TOTAL 69853 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 58171 + PPPH 10615 + PPHH 566 + PHPH 449 + PHHH 48 + HHHH 4 + + TOTAL 69853 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 104910 + PPPH1H 20193 + PPPH2H 9696 + PPHH 1884 + PHPH1P 411 + PHPH2P 1357 + PHHH1P 82 + PHHH2P 129 + HHHH 9 + + TOTAL 138671 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.806508391747 a.u. + E2(AA) = -0.031961846711 a.u. + E2(BB) = -0.004490849048 a.u. + E2(AB) = -0.112055462224 a.u. + E2(SINGLE) = -0.004360197036 a.u. + E2(TOT) = -0.148508157984 a.u. + Total MP2 energy = -74.959376746767 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 32 15]-0.02070 [ 3 2 22 15]-0.02070 [ 4 3 32 22]-0.01961 +[ 4 3 42 9] 0.01490 [ 3 2 29 10]-0.01261 [ 4 2 39 10]-0.01261 +[ 2 1 15 8]-0.01223 [ 3 2 22 14]-0.01156 [ 4 2 32 14]-0.01156 +[ 4 1 32 8]-0.01148 [ 3 1 22 8]-0.01148 [ 4 2 31 15]-0.01027 +[ 3 2 21 15]-0.01027 [ 4 3 31 22]-0.00969 [ 4 3 32 21]-0.00969 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 630 symmetry allowed elements): 0.0794107488. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 13 6]-0.01315 [ 2 1 39 30] 0.00853 [ 2 1 28 19] 0.00853 +[ 2 1 28 20] 0.00781 [ 2 1 39 31] 0.00781 [ 2 1 13 3] 0.00758 +[ 2 1 38 30]-0.00719 [ 2 1 27 19]-0.00719 [ 2 1 16 6]-0.00708 +[ 2 1 12 6]-0.00698 [ 2 1 27 20]-0.00600 [ 2 1 38 31]-0.00600 +[ 2 1 12 3] 0.00508 [ 2 1 28 21] 0.00469 [ 2 1 39 32] 0.00469 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 117 symmetry allowed elements): 0.0317756260. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 15 13]-0.03378 [ 4 2 32 13]-0.02470 [ 3 2 22 13]-0.02470 +[ 2 1 15 6]-0.02061 [ 4 1 32 6]-0.01960 [ 3 1 22 6]-0.01960 +[ 1 2 8 13]-0.01947 [ 2 2 14 13]-0.01760 [ 2 2 15 12]-0.01726 +[ 2 2 10 7]-0.01689 [ 2 1 39 30] 0.01597 [ 2 1 29 19] 0.01597 +[ 4 1 9 30] 0.01595 [ 3 1 42 30] 0.01595 [ 4 1 42 19] 0.01595 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1884 symmetry allowed elements): 0.1502383074. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.40/ 43.96 seconds. +--executable xintprc finished with status 0 in 44.00 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSDT energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.152930880213 a.u. + transposing abij + The total correlation energy is -0.168088012008 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.10031108E-01. + Largest element of DIIS residual : -0.10031108E-01. + transposing abij + The total correlation energy is -0.171191190130 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.42582318E-02. + Largest element of DIIS residual : -0.17887251E-02. + transposing abij + The total correlation energy is -0.172415279221 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.15525075E-02. + Largest element of DIIS residual : -0.93229058E-03. + transposing abij + The total correlation energy is -0.172633962171 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.68688617E-03. + Largest element of DIIS residual : -0.52262721E-03. + transposing abij + The total correlation energy is -0.172668517304 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.38109970E-03. + Largest element of DIIS residual : -0.22288469E-03. + transposing abij + The total correlation energy is -0.172692377435 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.13207464E-03. + Largest element of DIIS residual : 0.72026989E-04. + transposing abij + The total correlation energy is -0.172696132569 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.38273835E-04. + Largest element of DIIS residual : 0.12305018E-04. + transposing abij + The total correlation energy is -0.172700612122 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : 0.67409441E-05. + Largest element of DIIS residual : 0.55657620E-05. + transposing abij + The total correlation energy is -0.172700612669 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : -0.46207512E-05. + Largest element of DIIS residual : 0.26322765E-05. + transposing abij + The total correlation energy is -0.172700460501 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : 0.15182640E-05. + Largest element of DIIS residual : -0.92159131E-06. + transposing abij + The total correlation energy is -0.172700340596 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : -0.56210518E-06. + Largest element of DIIS residual : 0.37104467E-06. + transposing abij + The total correlation energy is -0.172700368321 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.16299519E-06. + Largest element of DIIS residual : -0.12697697E-06. + transposing abij + The total correlation energy is -0.172700374779 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : -0.47299446E-07. + Largest element of DIIS residual : -0.30758231E-07. + transposing abij + The total correlation energy is -0.172700380654 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : -0.28944902E-07. + Largest element of DIIS residual : -0.13718919E-07. + transposing abij + The total correlation energy is -0.172700383499 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.10419954E-07. + Largest element of DIIS residual : 0.33281113E-08. + transposing abij + The total correlation energy is -0.172700384380 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.43107514E-08. + Largest element of DIIS residual : 0.10142553E-08. + transposing abij + The total correlation energy is -0.172700384893 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : 0.53225163E-09. + Largest element of DIIS residual : 0.35830082E-09. + transposing abij + The total correlation energy is -0.172700384892 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.29187667E-08. + Largest element of DIIS residual : 0.23407849E-09. + transposing abij + The total correlation energy is -0.172700384965 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.27171697E-08. + Largest element of DIIS residual : 0.37760508E-09. + transposing abij + The total correlation energy is -0.172700385031 a.u. + Convergence information after 20 iterations: + Largest element of residual vector : -0.20552979E-08. + Largest element of DIIS residual : -0.34536486E-09. + transposing abij + The total correlation energy is -0.172700385130 a.u. + Convergence information after 21 iterations: + Largest element of residual vector : -0.25258329E-09. + Largest element of DIIS residual : 0.18183411E-09. + transposing abij + The total correlation energy is -0.172700385136 a.u. + Convergence information after 22 iterations: + Largest element of residual vector : -0.19961339E-09. + Largest element of DIIS residual : 0.20060892E-10. + transposing abij + The total correlation energy is -0.172700385135 a.u. + Convergence information after 23 iterations: + Largest element of residual vector : -0.25649290E-09. + Largest element of DIIS residual : -0.25545142E-10. + transposing abij + The total correlation energy is -0.172700385150 a.u. + Convergence information after 24 iterations: + Largest element of residual vector : 0.25613331E-10. + Largest element of DIIS residual : -0.75015599E-11. + Amplitude equations converged in 24iterations. + The total correlation energy is -0.172700385149 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01734 [ 1 8 ] 0.01369 [ 1 7 ]-0.01189 +[ 2 15 ] 0.01181 [ 1 5 ]-0.00981 [ 3 21 ]-0.00647 +[ 4 31 ]-0.00647 [ 1 12 ]-0.00624 [ 2 14 ] 0.00594 +[ 2 17 ]-0.00561 [ 2 18 ] 0.00446 [ 2 20 ] 0.00415 +[ 4 35 ] 0.00289 [ 3 25 ] 0.00289 [ 1 13 ]-0.00187 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 30 symmetry allowed elements): 0.0334504699. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 32 15]-0.02184 [ 3 2 22 15]-0.02184 [ 4 3 32 22]-0.02140 +[ 4 3 42 9] 0.01493 [ 3 2 29 10]-0.01359 [ 4 2 39 10]-0.01359 +[ 2 1 15 8]-0.01226 [ 3 2 22 14]-0.01223 [ 4 2 32 14]-0.01223 +[ 4 1 32 8]-0.01209 [ 3 1 22 8]-0.01209 [ 4 2 31 15]-0.01136 +[ 3 2 21 15]-0.01136 [ 4 3 31 22]-0.01097 [ 4 3 32 21]-0.01097 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 630 symmetry allowed elements): 0.0836688251. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 12 ]-0.02827 [ 1 3 ] 0.01958 [ 2 13 ]-0.01888 +[ 1 7 ]-0.01444 [ 1 6 ]-0.01428 [ 1 5 ] 0.01159 +[ 1 9 ] 0.00506 [ 2 15 ] 0.00477 [ 2 18 ]-0.00325 +[ 2 16 ] 0.00289 [ 1 11 ]-0.00089 [ 1 4 ]-0.00000 +[ 1 8 ]-0.00000 [ 1 10 ]-0.00000 [ 2 17 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 16 symmetry allowed elements): 0.0464099789. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 13 6]-0.01137 [ 2 1 38 30]-0.01015 [ 2 1 27 19]-0.01015 +[ 2 1 39 30] 0.00961 [ 2 1 28 19] 0.00961 [ 2 1 28 20] 0.00871 +[ 2 1 39 31] 0.00871 [ 2 1 27 20]-0.00843 [ 2 1 38 31]-0.00843 +[ 2 1 13 3] 0.00745 [ 2 1 12 6]-0.00662 [ 2 1 16 6]-0.00620 +[ 2 1 12 3] 0.00575 [ 2 1 39 32] 0.00509 [ 2 1 28 21] 0.00509 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 117 symmetry allowed elements): 0.0346571009. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 15 13]-0.03995 [ 3 2 22 13]-0.02823 [ 4 2 32 13]-0.02823 +[ 2 2 15 12]-0.02251 [ 1 2 8 13]-0.02250 [ 2 1 15 6]-0.02201 +[ 4 1 32 6]-0.02123 [ 3 1 22 6]-0.02123 [ 2 2 14 13]-0.02100 +[ 4 1 9 30] 0.02031 [ 3 1 42 30] 0.02031 [ 4 1 42 19] 0.02031 +[ 3 1 9 19]-0.02031 [ 2 1 39 30] 0.01979 [ 2 1 29 19] 0.01979 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1884 symmetry allowed elements): 0.1843067025. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.152930880213 -74.959439271960 DIIS + 1 -0.168088012008 -74.974596403755 DIIS + 2 -0.171191190130 -74.977699581877 DIIS + 3 -0.172415279221 -74.978923670968 DIIS + 4 -0.172633962171 -74.979142353919 DIIS + 5 -0.172668517304 -74.979176909051 DIIS + 6 -0.172692377435 -74.979200769182 DIIS + 7 -0.172696132569 -74.979204524317 DIIS + 8 -0.172700612122 -74.979209003869 DIIS + 9 -0.172700612669 -74.979209004417 DIIS + 10 -0.172700460501 -74.979208852248 DIIS + 11 -0.172700340596 -74.979208732343 DIIS + 12 -0.172700368321 -74.979208760068 DIIS + 13 -0.172700374779 -74.979208766526 DIIS + 14 -0.172700380654 -74.979208772401 DIIS + 15 -0.172700383499 -74.979208775246 DIIS + 16 -0.172700384380 -74.979208776128 DIIS + 17 -0.172700384893 -74.979208776640 DIIS + 18 -0.172700384892 -74.979208776639 DIIS + 19 -0.172700384965 -74.979208776712 DIIS + 20 -0.172700385031 -74.979208776779 DIIS + 21 -0.172700385130 -74.979208776877 DIIS + 22 -0.172700385136 -74.979208776883 DIIS + 23 -0.172700385135 -74.979208776883 DIIS + 24 -0.172700385149 -74.979208776896 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + The reference energy is -74.80650839174723 a.u. + The correlation energy is -0.17270038514905 a.u. + The total energy is -74.97920877689627 a.u. + @CHECKOUT-I, Total execution time (CPU/WALL): 6.17/ 7.06 seconds. +--executable xvcc finished with status 0 in 7.11 seconds (walltime). + The final electronic energy is -74.979208776896272 a.u. + This computation required 70.17 seconds (walltime). +Program finished with exit code 0 at: Sat Mar 16 07:07:47 EDT 2024 + diff --git a/O/NR/CFOUR-CFOUR/FC/aVTZ-EMSL_CCSDpT.txt b/O/NR/CFOUR-CFOUR/FC/aVTZ-EMSL_CCSDpT.txt new file mode 100644 index 0000000..b9ad059 --- /dev/null +++ b/O/NR/CFOUR-CFOUR/FC/aVTZ-EMSL_CCSDpT.txt @@ -0,0 +1,1071 @@ +Starting run at: Sat Mar 16 07:06:37 EDT 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra1076 + Sat Mar 16 07:06:38 EDT 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSD(T) +FROZEN_CORE=ON +#DROPMO=1 +#INPUT_MRCC=OFF +#CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=10 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=ROHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +#OCCUPATION=2-1-1-0-1-0-0-0/2-0-0-0-0-0-0-0 +MEM=20 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSD(T) [ 22] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO VCC [ 0] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO ON [ 1] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC ON [ 1] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF ON [ 1] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU ESTIMATED BY SCF + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP SEMICANONICA[ 1] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC ROHF [ 2] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 10 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #INPUT_MRCC not known and is ignored. + @GTFLGS-W, Keyword #CC_PROG not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + @GTFLGS-W, Keyword #OCCUPATION not known and is ignored. + There is 1 frozen-core orbital. + There is 1 frozen-core orbital. + There are 46 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.27/ 1.94 seconds. +--executable xjoda finished with status 0 in 2.06 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 11 5 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 6 4 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 3 3 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #274: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 2744 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 17273 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 11540 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 29966 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 61523. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.11/ 0.82 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 1.58 seconds. + +OMP_NUM_THREADS not specified; defaulting to 1 +Running with 1 threads/proc + +--executable xvmol finished with status 0 in 1.65 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 19073 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.10 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvscf + There are 46 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 11 + 2 8 + 3 8 + 4 3 + 5 8 + 6 3 + 7 3 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: ROHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: CORE + SCF convergence tolerance: 10**(-10) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Memory information: 139288 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.004 seconds. + + @INITGES-I, Occupancies from core Hamiltonian: + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -67.695991750244218 0.5870920258D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -69.319038294623553 0.5870014150D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.605962149121126 0.2445603856D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -73.048279988235223 0.2402294577D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.475763478537431 0.1541510583D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.794366991670401 0.5778032675D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.805994638419506 0.8518006158D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.806425192624147 0.2612881823D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.806489036506918 0.1096253612D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.806508097913635 0.4293157369D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.806508390758097 0.6981408060D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.806508391743677 0.1993457247D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.806508391747201 0.1797370983D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.806508391747130 0.5321836027D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.806508391747101 0.2215863926D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.806508391747045 0.2262965371D-08 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.806508391747101 0.1384611314D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000001 + total beta spin electron number: 3.00000000000001 + E(ROHF)= -74.806508391747229 0.9774719228D-11 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0000000 + The expectation value of S**2 is 2.0000000 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 2 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @DMPJOB-I, Rotating orbitals to semicanonical basis. + *** Eigenvalues correspond to new basis. *** + + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7091198755 -563.5238008081 Ag Ag (1) + 2 2 -1.4058014529 -38.2538023182 Ag Ag (1) + 3 31 -0.7027992195 -19.1241390142 u B1u (5) + 4 20 -0.7027992195 -19.1241390142 u B3u (3) + 5 12 -0.6066924751 -16.5089415453 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 21 0.1534038921 4.1743321230 u B3u (3) + 7 32 0.1534038921 4.1743321230 u B1u (5) + 8 3 0.1551902646 4.2229417896 Ag Ag (1) + 9 13 0.1629383777 4.4337786663 Au B2u (2) + 10 42 0.6222115526 16.9312371136 g B2g (7) + 11 4 0.6222115526 16.9312371136 g Ag (1) + 12 39 0.6381629693 17.3652972297 g B3g (6) + 13 28 0.6381629693 17.3652972297 g B1g (4) + 14 5 0.6428362890 17.4924647235 Ag Ag (1) + 15 33 0.8685528814 23.6345254591 u B1u (5) + 16 22 0.8685528814 23.6345254591 u B3u (3) + 17 14 0.9128955355 24.8411504217 Au B2u (2) + 18 6 1.2638173187 34.3902176079 Ag Ag (1) + 19 34 1.9950294580 54.2875114753 u B1u (5) + 20 23 1.9950294580 54.2875114753 u B3u (3) + 21 15 2.0172751073 54.8928463687 u B2u (2) + 22 45 2.0172751073 54.8928463687 u Au (8) + 23 24 2.0304940406 55.2525518308 u B3u (3) + 24 35 2.0304940406 55.2525518308 u B1u (5) + 25 16 2.0348339323 55.3706462870 Au B2u (2) + 26 43 2.0426144324 55.5823644583 g B2g (7) + 27 7 2.0426144324 55.5823644583 g Ag (1) + 28 29 2.0891405433 56.8484043002 g B1g (4) + 29 40 2.0891405433 56.8484043002 g B3g (6) + 30 8 2.1028587872 57.2216966948 Ag Ag (1) + 31 36 4.0634374254 110.5717537043 u B1u (5) + 32 25 4.0634374254 110.5717537043 u B3u (3) + 33 17 4.1386195715 112.6175639076 Au B2u (2) + 34 26 6.3351405569 172.3879385868 u B3u (3) + 35 37 6.3351405569 172.3879385868 u B1u (5) + 36 18 6.3809140124 173.6334976350 u B2u (2) + 37 46 6.3809140124 173.6334976350 u Au (8) + 38 27 6.4081401397 174.3743582215 u B3u (3) + 39 38 6.4081401397 174.3743582215 u B1u (5) + 40 19 6.4170957491 174.6180527445 Au B2u (2) + 41 9 6.8347763456 185.9837195925 g Ag (1) + 42 44 6.8347763456 185.9837195925 g B2g (7) + 43 41 6.9013506241 187.7952978110 g B3g (6) + 44 30 6.9013506241 187.7952978110 g B1g (4) + 45 10 6.9227569669 188.3777940102 Ag Ag (1) + 46 11 8.2672178502 224.9624345732 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6363648599 -561.5440361838 Ag Ag (1) + 2 2 -1.0871338826 -29.5824168874 Ag Ag (1) + 3 12 -0.5271439472 -14.3443160542 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 31 0.0633422470 1.7236301682 u B1u (5) + 5 20 0.0633422470 1.7236301682 u B3u (3) + 6 13 0.1661077622 4.5200220017 Au B2u (2) + 7 3 0.1688610620 4.5949431007 Ag Ag (1) + 8 21 0.2240662165 6.0971517242 u B3u (3) + 9 32 0.2240662165 6.0971517242 u B1u (5) + 10 28 0.6583156033 17.9136782790 Gg B1g (4) + 11 39 0.6583156033 17.9136782790 Gg B3g (6) + 12 42 0.6583193952 17.9137814618 Gg B2g (7) + 13 4 0.6583193952 17.9137814618 Gg Ag (1) + 14 5 0.6589217050 17.9301711455 Ag Ag (1) + 15 14 0.9358685404 25.4662776657 Au B2u (2) + 16 33 1.0162499655 27.6535674424 u B1u (5) + 17 22 1.0162499655 27.6535674424 u B3u (3) + 18 6 1.3353053310 36.3355053176 Ag Ag (1) + 19 34 2.0339163605 55.3456778890 u B1u (5) + 20 23 2.0339163605 55.3456778890 u B3u (3) + 21 15 2.0443789532 55.6303795111 u B2u (2) + 22 45 2.0443789532 55.6303795111 u Au (8) + 23 35 2.0510278913 55.8113063133 u B1u (5) + 24 24 2.0510278913 55.8113063133 u B3u (3) + 25 16 2.0532462547 55.8716710511 Au B2u (2) + 26 7 2.1680399283 58.9953657159 Ag Ag (1) + 27 29 2.1724181100 59.1145020976 g B1g (4) + 28 40 2.1724181100 59.1145020976 g B3g (6) + 29 43 2.1909981839 59.6200916104 g B2g (7) + 30 8 2.1909981839 59.6200916104 g Ag (1) + 31 17 4.1769643911 113.6609794938 Au B2u (2) + 32 25 4.2301744986 115.1089001308 u B3u (3) + 33 36 4.2301744986 115.1089001308 u B1u (5) + 34 26 6.4388904765 175.2111174256 u B3u (3) + 35 37 6.4388904765 175.2111174256 u B1u (5) + 36 18 6.4538847728 175.6191329712 u B2u (2) + 37 46 6.4538847728 175.6191329712 u Au (8) + 38 27 6.4634961513 175.8806718763 u B3u (3) + 39 38 6.4634961513 175.8806718763 u B1u (5) + 40 19 6.4667190366 175.9683710442 Au B2u (2) + 41 9 7.0022107890 190.5398424260 Ag Ag (1) + 42 41 7.0046174842 190.6053319326 g B1g (6) + 43 30 7.0046174842 190.6053319326 g B3g (4) + 44 10 7.0144234721 190.8721664282 g Ag (1) + 45 44 7.0144234721 190.8721664282 g B2g (7) + 46 11 8.3436221923 227.0415024196 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.64 seconds. +--executable xvscf finished with status 0 in 0.70 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 19073 MB of main memory. + Full UHF integral transformation + The following 1 alpha MOs will be dropped. + 1 + There are 45 active alpha molecular orbitals. + The following 1 beta MOs will be dropped. + 1 + There are 45 active beta molecular orbitals. + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 2744 AO integrals were read. + 3607 MO integrals (Spin case AAAA) were written to HF2AA. + 3607 MO integrals (Spin case BBBB) were written to HF2BB. + 7030 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 11540 AO integrals were read. + 13413 MO integrals (Spin case AAAA) were written to HF2AA. + 13413 MO integrals (Spin case BBBB) were written to HF2BB. + 26826 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 17273 AO integrals were read. + 20871 MO integrals (Spin case AAAA) were written to HF2AA. + 20871 MO integrals (Spin case BBBB) were written to HF2BB. + 40891 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 29966 AO integrals were read. + 31962 MO integrals (Spin case AAAA) were written to HF2AA. + 31962 MO integrals (Spin case BBBB) were written to HF2BB. + 63924 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.4058015 1 24 2.0304940 3 + 2 -0.6066925 2 25 4.0634374 3 + 3 -0.7027992 3 26 6.3351406 3 + 4 -0.7027992 5 27 6.4081401 3 + 5 0.1551903 1 28 0.6381630 4 + 6 0.6222116 1 29 2.0891405 4 + 7 0.6428363 1 30 6.9013506 4 + 8 1.2638173 1 31 0.1534039 5 + 9 2.0426144 1 32 0.8685529 5 + 10 2.1028588 1 33 1.9950295 5 + 11 6.8347763 1 34 2.0304940 5 + 12 6.9227570 1 35 4.0634374 5 + 13 8.2672179 1 36 6.3351406 5 + 14 0.1629384 2 37 6.4081401 5 + 15 0.9128955 2 38 0.6381630 6 + 16 2.0172751 2 39 2.0891405 6 + 17 2.0348339 2 40 6.9013506 6 + 18 4.1386196 2 41 0.6222116 7 + 19 6.3809140 2 42 2.0426144 7 + 20 6.4170957 2 43 6.8347763 7 + 21 0.1534039 3 44 2.0172751 8 + 22 0.8685529 3 45 6.3809140 8 + 23 1.9950295 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -1.0871339 1 24 4.2301745 3 + 2 -0.5271439 2 25 6.4388905 3 + 3 0.1688611 1 26 6.4634962 3 + 4 0.6583194 1 27 0.6583156 4 + 5 0.6589217 1 28 2.1724181 4 + 6 1.3353053 1 29 7.0046175 4 + 7 2.1680399 1 30 0.0633422 5 + 8 2.1909982 1 31 0.2240662 5 + 9 7.0022108 1 32 1.0162500 5 + 10 7.0144235 1 33 2.0339164 5 + 11 8.3436222 1 34 2.0510279 5 + 12 0.1661078 2 35 4.2301745 5 + 13 0.9358685 2 36 6.4388905 5 + 14 2.0443790 2 37 6.4634962 5 + 15 2.0532463 2 38 0.6583156 6 + 16 4.1769644 2 39 2.1724181 6 + 17 6.4538848 2 40 7.0046175 6 + 18 6.4667190 2 41 0.6583194 7 + 19 0.0633422 3 42 2.1909982 7 + 20 0.2240662 3 43 7.0144235 7 + 21 1.0162500 3 44 2.0443790 8 + 22 2.0339164 3 45 6.4538848 8 + 23 2.0510279 3 +------------------------------------------------------------------------ + -1.40580145286589 -0.606692475080405 -0.702799219469123 + -0.702799219469134 0.155190264585762 0.622211552595268 + 0.642836289004852 1.26381731874558 2.04261443239750 + 2.10285878720820 6.83477634556802 6.92275696685813 + 8.26721785020405 0.162938377703775 0.912895535537655 + 2.01727510732648 2.03483393229299 4.13861957152923 + 6.38091401244382 6.41709574914699 0.153403892099627 + 0.868552881405404 1.99502945797784 2.03049404062265 + 4.06343742539241 6.33514055690423 6.40814013967060 + 0.638162969315046 2.08914054329975 6.90135062412717 + 0.153403892099632 0.868552881405391 1.99502945797784 + 2.03049404062265 4.06343742539239 6.33514055690426 + 6.40814013967061 0.638162969315045 2.08914054329976 + 6.90135062412717 0.622211552595264 2.04261443239750 + 6.83477634556803 2.01727510732648 6.38091401244384 + -1.08713388263194 -0.527143947198936 0.168861062045620 + 0.658319395175423 0.658921705007650 1.33530533098834 + 2.16803992831437 2.19099818388423 7.00221078895858 + 7.01442347206129 8.34362219230664 0.166107762154543 + 0.935868540431551 2.04437895322469 2.05324625469249 + 4.17696439107836 6.45388477276709 6.46671903657234 + 6.334224698853762E-002 0.224066216500729 1.01624996553420 + 2.03391636049689 2.05102789126538 4.23017449861861 + 6.43889047646097 6.46349615125664 0.658315603278287 + 2.17241811004890 7.00461748418929 6.334224698853545E-002 + 0.224066216500733 1.01624996553418 2.03391636049689 + 2.05102789126538 4.23017449861863 6.43889047646099 + 6.46349615125665 0.658315603278287 2.17241811004891 + 7.00461748418929 0.658319395175422 2.19099818388423 + 7.01442347206131 2.04437895322469 6.45388477276710 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.25/ 6.34 seconds. +--executable xvtran finished with status 0 in 6.41 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 19073 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 48144 + PPPH 18360 + PPHH 1860 + PHPH 1230 + PHHH 243 + HHHH 16 + + TOTAL 69853 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 58171 + PPPH 10615 + PPHH 566 + PHPH 449 + PHHH 48 + HHHH 4 + + TOTAL 69853 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 104910 + PPPH1H 20193 + PPPH2H 9696 + PPHH 1884 + PHPH1P 411 + PHPH2P 1357 + PHHH1P 82 + PHHH2P 129 + HHHH 9 + + TOTAL 138671 + + @FORMT2-I, Second-order MP correlation energies: + @FORMT2-I, Singles contribution will be calculated. + ------------------------------------------------ + E(SCF) = -74.806508391747 a.u. + E2(AA) = -0.031961846711 a.u. + E2(BB) = -0.004490849048 a.u. + E2(AB) = -0.112055462224 a.u. + E2(SINGLE) = -0.004360197036 a.u. + E2(TOT) = -0.148508157984 a.u. + Total MP2 energy = -74.959376746767 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 T2|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 2 32 15]-0.02070 [ 3 2 22 15]-0.02070 [ 4 3 32 22]-0.01961 +[ 4 3 42 9] 0.01490 [ 3 2 29 10]-0.01261 [ 4 2 39 10]-0.01261 +[ 2 1 15 8]-0.01223 [ 3 2 22 14]-0.01156 [ 4 2 32 14]-0.01156 +[ 4 1 32 8]-0.01148 [ 3 1 22 8]-0.01148 [ 4 2 31 15]-0.01027 +[ 3 2 21 15]-0.01027 [ 4 3 31 22]-0.00969 [ 4 3 32 21]-0.00969 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 630 symmetry allowed elements): 0.0794107488. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 13 6]-0.01315 [ 2 1 39 30] 0.00853 [ 2 1 28 19] 0.00853 +[ 2 1 28 20] 0.00781 [ 2 1 39 31] 0.00781 [ 2 1 13 3] 0.00758 +[ 2 1 38 30]-0.00719 [ 2 1 27 19]-0.00719 [ 2 1 16 6]-0.00708 +[ 2 1 12 6]-0.00698 [ 2 1 27 20]-0.00600 [ 2 1 38 31]-0.00600 +[ 2 1 12 3] 0.00508 [ 2 1 28 21] 0.00469 [ 2 1 39 32] 0.00469 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 117 symmetry allowed elements): 0.0317756260. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 15 13]-0.03378 [ 4 2 32 13]-0.02470 [ 3 2 22 13]-0.02470 +[ 2 1 15 6]-0.02061 [ 4 1 32 6]-0.01960 [ 3 1 22 6]-0.01960 +[ 1 2 8 13]-0.01947 [ 2 2 14 13]-0.01760 [ 2 2 15 12]-0.01726 +[ 2 2 10 7]-0.01689 [ 2 1 39 30] 0.01597 [ 2 1 29 19] 0.01597 +[ 4 1 9 30] 0.01595 [ 3 1 42 30] 0.01595 [ 4 1 42 19] 0.01595 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1884 symmetry allowed elements): 0.1502383074. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.47/ 51.69 seconds. +--executable xintprc finished with status 0 in 51.76 seconds (walltime). + calling xvcc + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/cfour/2.1/bin/xvcc + @GETMEM-I, Allocated 19073 MB of main memory. + CCSD(T) energy will be calculated. + The reference state is a ROHF wave function. + The total correlation energy is -0.152930880213 a.u. + The total correlation energy is -0.165261970596 a.u. + Convergence information after 1 iterations: + Largest element of residual vector : -0.11103183E-01. + Largest element of DIIS residual : -0.11103183E-01. + The total correlation energy is -0.167747572783 a.u. + Convergence information after 2 iterations: + Largest element of residual vector : -0.35708066E-02. + Largest element of DIIS residual : -0.18640089E-02. + The total correlation energy is -0.168615795618 a.u. + Convergence information after 3 iterations: + Largest element of residual vector : -0.19191305E-02. + Largest element of DIIS residual : -0.13202860E-02. + The total correlation energy is -0.168797518205 a.u. + Convergence information after 4 iterations: + Largest element of residual vector : -0.55658512E-03. + Largest element of DIIS residual : -0.39393742E-03. + The total correlation energy is -0.168824133384 a.u. + Convergence information after 5 iterations: + Largest element of residual vector : -0.26552319E-03. + Largest element of DIIS residual : -0.13425060E-03. + The total correlation energy is -0.168831355355 a.u. + Convergence information after 6 iterations: + Largest element of residual vector : 0.95004171E-04. + Largest element of DIIS residual : -0.58036721E-04. + The total correlation energy is -0.168835070500 a.u. + Convergence information after 7 iterations: + Largest element of residual vector : -0.25555050E-04. + Largest element of DIIS residual : 0.90462966E-05. + The total correlation energy is -0.168836021687 a.u. + Convergence information after 8 iterations: + Largest element of residual vector : -0.61214145E-05. + Largest element of DIIS residual : -0.51816097E-05. + The total correlation energy is -0.168836161896 a.u. + Convergence information after 9 iterations: + Largest element of residual vector : 0.14495276E-05. + Largest element of DIIS residual : 0.10012478E-05. + The total correlation energy is -0.168836122228 a.u. + Convergence information after 10 iterations: + Largest element of residual vector : -0.68106582E-06. + Largest element of DIIS residual : -0.64856406E-06. + The total correlation energy is -0.168836091252 a.u. + Convergence information after 11 iterations: + Largest element of residual vector : 0.16129123E-06. + Largest element of DIIS residual : -0.18752536E-06. + The total correlation energy is -0.168836076198 a.u. + Convergence information after 12 iterations: + Largest element of residual vector : -0.60956475E-07. + Largest element of DIIS residual : 0.58623053E-07. + The total correlation energy is -0.168836069624 a.u. + Convergence information after 13 iterations: + Largest element of residual vector : 0.28028022E-07. + Largest element of DIIS residual : -0.20905319E-07. + The total correlation energy is -0.168836068659 a.u. + Convergence information after 14 iterations: + Largest element of residual vector : 0.11899402E-07. + Largest element of DIIS residual : 0.49479810E-08. + The total correlation energy is -0.168836068584 a.u. + Convergence information after 15 iterations: + Largest element of residual vector : -0.34525109E-08. + Largest element of DIIS residual : -0.33741239E-08. + The total correlation energy is -0.168836068688 a.u. + Convergence information after 16 iterations: + Largest element of residual vector : -0.12948280E-08. + Largest element of DIIS residual : -0.77860223E-09. + The total correlation energy is -0.168836068747 a.u. + Convergence information after 17 iterations: + Largest element of residual vector : -0.52165721E-09. + Largest element of DIIS residual : -0.45041149E-09. + The total correlation energy is -0.168836068774 a.u. + Convergence information after 18 iterations: + Largest element of residual vector : -0.20384040E-09. + Largest element of DIIS residual : -0.14970503E-09. + The total correlation energy is -0.168836068780 a.u. + Convergence information after 19 iterations: + Largest element of residual vector : -0.66798072E-10. + Largest element of DIIS residual : 0.44783958E-10. + Amplitude equations converged in 19iterations. + The total correlation energy is -0.168836068782 a.u. + The CC iterations have converged. + + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0000000000. + <0|S^2 (T2+T1**2) |0> = 0.0000000000. + <0|S^2 T1|0> = 0.0000000000. + Projected <0|S^2 exp(T)|0> = 2.0000000000. + Approximate spin mult. = 3.0000000000. + ---------------------------------------------- + Largest T1 amplitudes for spin case AA: + i a i a i a +----------------------------------------------------------------------------- +[ 1 10 ] 0.01731 [ 1 8 ] 0.01345 [ 1 7 ]-0.01183 +[ 2 15 ] 0.01159 [ 1 5 ]-0.00942 [ 3 21 ]-0.00693 +[ 4 31 ]-0.00693 [ 1 12 ]-0.00624 [ 2 14 ] 0.00585 +[ 2 17 ]-0.00568 [ 2 18 ] 0.00467 [ 2 20 ] 0.00418 +[ 4 35 ] 0.00307 [ 3 25 ] 0.00307 [ 3 22 ]-0.00196 +----------------------------------------------------------------------------- + Norm of T1AA vector ( 30 symmetry allowed elements): 0.0334212504. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 22 15]-0.02079 [ 4 2 32 15]-0.02079 [ 4 3 32 22]-0.02049 +[ 4 3 42 9] 0.01461 [ 3 2 29 10]-0.01330 [ 4 2 39 10]-0.01330 +[ 2 1 15 8]-0.01204 [ 4 1 32 8]-0.01186 [ 3 1 22 8]-0.01186 +[ 3 2 22 14]-0.01123 [ 4 2 32 14]-0.01123 [ 4 2 31 15]-0.01050 +[ 3 2 21 15]-0.01050 [ 4 3 31 22]-0.01022 [ 4 3 32 21]-0.01022 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 630 symmetry allowed elements): 0.0805706926. +----------------------------------------------------------------------------- + Largest T1 amplitudes for spin case BB: + i a i a i a +----------------------------------------------------------------------------- +[ 2 12 ]-0.02842 [ 1 3 ] 0.01989 [ 2 13 ]-0.01903 +[ 1 6 ]-0.01442 [ 1 7 ]-0.01441 [ 1 5 ] 0.01168 +[ 1 9 ] 0.00506 [ 2 15 ] 0.00474 [ 2 18 ]-0.00324 +[ 2 16 ] 0.00305 [ 1 11 ]-0.00094 [ 1 4 ]-0.00000 +[ 1 8 ]-0.00000 [ 1 10 ]-0.00000 [ 2 17 ]-0.00000 +----------------------------------------------------------------------------- + Norm of T1BB vector ( 16 symmetry allowed elements): 0.0467510491. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 1 13 6]-0.01085 [ 2 1 39 30] 0.00922 [ 2 1 28 19] 0.00922 +[ 2 1 38 30]-0.00919 [ 2 1 27 19]-0.00919 [ 2 1 28 20] 0.00838 +[ 2 1 39 31] 0.00838 [ 2 1 27 20]-0.00776 [ 2 1 38 31]-0.00776 +[ 2 1 13 3] 0.00684 [ 2 1 12 6]-0.00617 [ 2 1 16 6]-0.00612 +[ 2 1 39 32] 0.00496 [ 2 1 28 21] 0.00496 [ 2 1 12 3] 0.00495 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 117 symmetry allowed elements): 0.0327155727. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 2 2 15 13]-0.03875 [ 3 2 22 13]-0.02704 [ 4 2 32 13]-0.02704 +[ 1 2 8 13]-0.02215 [ 2 1 15 6]-0.02149 [ 2 2 15 12]-0.02128 +[ 4 1 32 6]-0.02071 [ 3 1 22 6]-0.02071 [ 2 2 14 13]-0.01980 +[ 4 1 9 30] 0.01975 [ 3 1 42 30] 0.01975 [ 4 1 42 19] 0.01975 +[ 3 1 9 19]-0.01975 [ 2 1 39 30] 0.01916 [ 2 1 29 19] 0.01916 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 1884 symmetry allowed elements): 0.1780426500. +----------------------------------------------------------------------------- + Summary of iterative solution of CC equations + ----------------------------------------------------------- + Correlation Total + Iteration Energy Energy + ----------------------------------------------------------- + 0 -0.152930880213 -74.959439271960 DIIS + 1 -0.165261970596 -74.971770362344 DIIS + 2 -0.167747572783 -74.974255964530 DIIS + 3 -0.168615795618 -74.975124187365 DIIS + 4 -0.168797518205 -74.975305909952 DIIS + 5 -0.168824133384 -74.975332525131 DIIS + 6 -0.168831355355 -74.975339747102 DIIS + 7 -0.168835070500 -74.975343462247 DIIS + 8 -0.168836021687 -74.975344413435 DIIS + 9 -0.168836161896 -74.975344553643 DIIS + 10 -0.168836122228 -74.975344513976 DIIS + 11 -0.168836091252 -74.975344482999 DIIS + 12 -0.168836076198 -74.975344467946 DIIS + 13 -0.168836069624 -74.975344461371 DIIS + 14 -0.168836068659 -74.975344460406 DIIS + 15 -0.168836068584 -74.975344460331 DIIS + 16 -0.168836068688 -74.975344460435 DIIS + 17 -0.168836068747 -74.975344460495 DIIS + 18 -0.168836068774 -74.975344460521 DIIS + 19 -0.168836068782 -74.975344460529 DIIS + ----------------------------------------------------------- + A miracle has come to pass. The CC iterations have converged. + @TRPS2-I, E4ST A -0.000031773329584 + @TRPS2-I, E4ST B 0.000010025715761 + E(CCSD) = -74.975344460529 + E(CCSD(T)) = -74.978857233864 + @CHECKOUT-I, Total execution time (CPU/WALL): 0.28/ 0.29 seconds. +--executable xvcc finished with status 0 in 0.38 seconds (walltime). + The final electronic energy is -74.978857233864019 a.u. + This computation required 63.13 seconds (walltime). +Program finished with exit code 0 at: Sat Mar 16 07:07:41 EDT 2024 + diff --git a/O/NR/CFOUR-MRCC/AE/aCV3Z/CCSDTQP/cfour-mrcc.out b/O/NR/CFOUR-MRCC/AE/aCV3Z/CCSDTQP/cfour-mrcc.out new file mode 100644 index 0000000..7e85296 --- /dev/null +++ b/O/NR/CFOUR-MRCC/AE/aCV3Z/CCSDTQP/cfour-mrcc.out @@ -0,0 +1,3440 @@ + +Lmod is automatically replacing "gcc/12.3" with "intel/2023.2.1". + + +Due to MODULEPATH changes, the following have been reloaded: + 1) flexiblas/3.3.1 2) openmpi/4.1.5 + +Starting run at: Mon Nov 11 22:31:11 EST 2024 + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2023/x86-64-v3/Compiler/intel2023/cfour/2.1/bin/xjoda + + + ************************************************************************* + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCC CCC ||| CCC CCC >>> + <<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>> + ************************************************************************* + + **************************************************************** + * CFOUR Coupled-Cluster techniques for Computational Chemistry * + **************************************************************** + + + Department of Chemistry Institut fuer Physikalische Chemie + University of Florida Universitaet Mainz + Gainesville, FL 32611, USA D-55099 Mainz, Germany + + Department of Chemistry Fakultaet fuer Chemie und Biowiss. + Johns Hopkins University Karlsruher Institut fuer Technologie + Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany + + Department of Chemistry Department of Physical Chemistry + Southern Methodist University Eotvos Lorand University + Dallas, TX 75275, USA H-1053 Budapest, Hungary + + + Version 2.1 + + gra803 + Mon Nov 11 22:31:11 EST 2024 + integer*8 version is running + +******************************************************************************** +* Input from ZMAT file * +******************************************************************************** +TITLE +O + +*ACES2(CALC=CCSDT +#FROZEN_CORE=ON +#DROPMO=1 +INPUT_MRCC=OFF +CC_PROG=MRCC +XFORM_TOL=18 +SAVE_INTS=ON +SCF_EXPORDER=6 +SCF_EXPSTART=5 +#SCF_DAMPING=1000 +SCF_EXTRAPOLATION=ON +SCF_CONV=13 +SCF_MAXCYC=9999 +CC_CONV=10 +CC_MAXCYC=999 +T3_EXTRAPOL=ON +REFERENCE=UHF +CHARGE=+0 +MULT=3 +ABCDTYPE=STANDARD +OCCUPATION=2-1-1-0-1-0-0-0/2-1-0-0-0-0-0-0 +MEM=250 +MEM_UNIT=GB +BASIS=SPECIAL) + +O:aCVTZ-EMSL + +******************************************************************************** + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + ------------------------------------------------------------------- + CFOUR Control Parameters + ------------------------------------------------------------------- + External Internal Value Units + Name Name + ------------------------------------------------------------------- + ABCDTYPE IABCDT STANDARD [ 0] *** + ANHARMONIC IANHAR OFF [ 0] *** + ANH_ALGORIT IANALG STANDARD [ 0] *** + ANH_DERIVAT IANDER SECOND [ 1] *** + ANH_MODE ANHMOD VIBRATION [ 0] *** + ANH_STEPSIZ ICUBST 50000 x 10-6 + ANH_SYMMETR IANHSM ABELIAN [ 0] *** + AO_LADDERS IAOLAD SINGLEPASS [ 1] *** + AV_SCF IAVSCF OFF [ 0] *** + BASIS IBASIS SPECIAL [ 0] *** + BOTHVECTORS BOTHVC OFF [ 0] *** + BOX_POTENT IPIAB OFF [ 0] *** + BREIT IBREIT OFF [ 0] *** + BRUCK_CONV IBRTOL 10D- 4 *** + BRUECKNER IBRKNR OFF [ 0] *** + BUFFERSIZE IBUFFS 4096 *** + CACHE_RECS ICHREC 10 *** + CALCLEVEL ICLLVL CCSDT [ 18] *** + CCORBOPT ICCORB OFF [ 0] x 0.01 + CC_CONV ICCCNV 10D- 10 *** + CC_EXPORDER ICCEOR 5 *** + CC_EXTRAPOL ICCEXT DIIS [ 1] *** + CC_GUESS ICCGES MP2 [ 0] *** + CC_MAXCYC ICCCYC 999 cycles + CC_PROGRAM ICCPRO MRCC [ 2] *** + CHARGE ICHRGE 0 *** + CHOLESKY ICHOLE OFF [ 0] *** + CIS_CONV ICISTL 5 *** + COMM_SIZE IPSIZE *** *** + CONSTANT ICONST OLD [ 1] *** + CONTINUUM ICONTU NONE [ 0] *** + CONTRACTION ICNTYP GENERAL [ 1] *** + COORDINATES ICOORD INTERNAL [ 0] *** + CPHF_CONVER ICPHFT 10D- 16 *** + CPHF_MAXCYC ICPHFC 64 cycles + CUBIC ICUBIC OFF [ 0] *** + CURVILINEAR ICURVY OFF [ 0] *** + DBOC IDBOC OFF [ 0] *** + DCT IDCT OFF [ 0] *** + DERIV_LEV IDRLVL ZERO [ 0] *** + DEVMEM_SIZE IDVMEM ********* MByte + DIAG_MRCC IEOMST 10D- 0 *** + DIFF_TYPE IDIFTY RELAXED [ 0] *** + DIRECT IDIRCT OFF [ 0] *** + DROPMO IDRPMO NONE + ECP IECP OFF [ 0] *** + EIGENVECTOR IVEC 1 *** + EL_ANHARM IELANH OFF [ 0] *** + EOMFOLLOW IEOMSR ENERGY [ 0] *** + EOMIP IEOMIP OFF [ 0] *** + EOMLEVEL HBARFM SAME [ 0] *** + EOM_MRCC IMRCCE NEW [ 1] *** + EOM_NONIT EOMNON OFF [ 0] *** + EOM_NSING IEOMSI 10D- 0 *** + EOM_NSTATES IMRCCD DAVIDSON [ 0] *** + EOM_NTRIP IEOMTR 10D- 0 *** + EOM_ORDER IEXORD ENERGY [ 0] *** + EOM_PROPSTA IEOMST 0 *** + ESTATE_CONV IEXTOL 10D- 5 *** + ESTATE_DIAG IEXDIG ITERATIVE [ 0] *** + ESTATE_LOCK IESLOC ON [ 1] *** + ESTATE_MAXC IEXMXC 40 *** + ESTATE_PROP IEXPRP OFF [ 0] *** + EVAL_HESS IRECAL 0 # of cyc. + EXCITATION IEXCIT 0 *** + EXCITE IEXCIT NONE [ 0] *** + EXTERN_POT IEXPOT OFF [ 0] *** + FCGRADNEW IFCGNW OFF [ 0] *** + FC_FIELD IFINFC 0 x 10-6 + FD_CALTYPE IFDCAL GRADONLY [ 0] *** + FD_PROJECT IFDPRJ OFF [ 1] *** + FD_STEPSIZE IDISFD 0 10-4 bohr + FD_USEGROUP IFDGRP FULL [ 0] *** + FILE_RECSIZ IFLREC 4096 words + FINITE_PERT IFIPER 0 x 10-6 + FIXGEOM IFIXGM OFF [ 0] *** + FOCK IFOCK AO [ 1] *** + FREQ_ALGORI IVIALG STANDARD [ 0] *** + FROZEN_CORE IFROCO OFF [ 0] *** + GAMMA_ABCD IGABCD STORE [ 0] *** + GAMMA_ABCI IGABCI STORE [ 0] *** + GENBAS_1 IGNBS1 0 *** + GENBAS_2 IGNBS2 0 *** + GENBAS_3 IGNBS3 0 *** + GENBAS_4 IGNBS4 0 *** + GEO_CONV ICONTL 5 H/bohr + GEO_MAXCYC IOPTCY 50 *** + GEO_MAXSTEP IMXSTP 300 millibohr + GEO_METHOD INR SINGLE_POINT[ 5] *** + GIAO IGIAO OFF [ 1] *** + GIMIC IGIMIC OFF [ 0] *** + GRID IGRID OFF [ 0] *** + GRID_ALGO IGALGO SERIAL [ 0] *** + GUESS IGUESS MOREAD [ 0] *** + HBAR IHBAR OFF [ 0] *** + HESS_TYPE IHESTP SCF [ 0] *** + HF2_FILE IHF2Fl USE [ 1] *** + HFSTABILITY ISTABL OFF [ 0] *** + INCORE INCORE OFF [ 0] *** + INPUT_MRCC IMRCC OFF [ 0] *** + INTEGRALS INTTYP VMOL [ 1] *** + JODA_PRINT IJPRNT 0 *** + KEYWORD_OUT IDMPKW NO [ 0] *** + LINDEP_TOL ILINDP 8 *** + LINEQ_CONV IZTACN 10D- 7 cycles + LINEQ_EXPOR ILMAXD 5 *** + LINEQ_MAXCY ILMAXC 100 *** + LINEQ_TYPE ILTYPE DIIS [ 1] *** + LOCK_ORBOCC ILOCOC OFF [ 0] *** + MEMORY_SIZE IMEMSZ ********* words + MEM_UNIT IMEMU GB [ 3] *** + MRCC IMRCCC OFF [ 0] *** + MULTIPLICTY IMULTP 3 *** + NACOUPLING IVCOUP OFF [ 0] *** + NEGEVAL IDIE ABORT [ 0] *** + NEWNORM INEWNO OFF [ 0] *** + NON-HF INONHF OFF [ 0] *** + NTOP_TAMP ITOPT2 15 *** + NUC_MODEL INUCMO POINT [ 0] *** + OCCUPATION IOCCU A 2, 1, 1, 0, 1, 0, 0, 0, + B 2, 1, 0, 0, 0, 0, 0, 0, + OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] *** + OPTVIB IOPTVB OFF [ 0] *** + ORBITALS IORBTP STANDARD [ 0] *** + PARALLEL IPARAL ON [ 1] *** + PARA_INT IPINTS ON [ 1] *** + PARA_PRINT IPPRIN 0 *** + PERT_ORB IPTORB STANDARD [ 0] *** + POINTS IGRDFD 0 *** + PRINT IPRNT 0 *** + PROPS IPROPS OFF [ 0] *** + PROP_INTEGR IINTYP INTERNAL [ 0] *** + PSI IPSI OFF [ 0] *** + QC_ALG IQCALG FLM [ 0] *** + QC_LINALG IQCLIN TRIDIAG [ 2] *** + QC_MAXCYC IQCMAX 10D-100 cycles + QC_MAXSCFCY IQCMSC 10D- 15 cycles + QC_RTRUST IQCRTR 10D- 0 x 10-3 + QC_SKIPSCF IQCSKI OFF [ 0] *** + QC_START IQCSTA 10D- 1 *** + QRHFGUESS IQGUES OFF [ 0] *** + QUARTIC IQUART OFF [ 0] *** + RAMAN_INT IRAMIN OFF [ 0] *** + RAMAN_ORB IRAMRE UNRELAXED [ 0] *** + RDO IRDOFM OFF [ 0] *** + REDUCE_REPR REDREP Ir [ 0] *** + REFERENCE IREFNC UHF [ 1] *** + RELATIVIST IRELAT OFF [ 0] *** + RELAX_DENS IRDENS OFF [ 0] *** + RESET_FLAGS IRESET OFF [ 0] *** + RESTART_CC ICCRES OFF [ 0] *** + ROT_EVEC ROTVEC 0 *** + SAVE_INTS ISVINT ON [ 1] *** + SCALE_ON ISTCRT 0 *** + SCF_CONV ISCFCV 10D- 13 *** + SCF_DAMPING IDAMP 0 x 10-3 + SCF_EXPORDE IRPPOR 6 *** + SCF_EXPSTAR IRPPLS 5 *** + SCF_EXTRAPO IRPP ON [ 1] *** + SCF_MAXCYC ISCFCY *** cycles + SCF_NOSTOP ISCFST OFF [ 0] *** + SCF_PRINT ISCFPR 0 *** + SCF_PROG ISCFPR SCF [ 0] *** + SD_FIELD IFINSD 0 x 10-6 + SOPERT IPERSO OFF [ 0] *** + SPHERICAL IDFGHI ON [ 1] *** + SPINORBIT ISOCAL OFF [ 0] *** + SPINROTATIO ISRCON OFF [ 0] *** + SPIN_FLIP ISPFLP OFF [ 0] *** + SPIN_ORBIT ISPORB OFF [ 0] *** + SPIN_SCAL ISCSMP OFF [ 0] *** + STEEPSCALE ISTPSC 1000 x 10-3 + SUBGROUP ISUBGP DEFAULT [ 0] *** + SUBGRPAXIS ISBXYZ X [ 0] *** + SYMMETRY ISYM ON [ 0] *** + SYM_CHECK ISYMCK OVERRIDE [ 1] *** + T3_EXTRAPOL IT3EXT ON [ 1] *** + T4_EXTRAPOL IT4EXP OFF [ 0] *** + TAMP_SUM IEVERY 5 *** + TESTSUITE ITESTS OFF [ 0] *** + THERMOCH ITHERM OFF [ 0] *** + TOL_CHOLESK ITOLCH 10D- 4 *** + TRANGRAD IRESRM OFF [ 0] *** + TRANS_INV ITRAIN USE [ 0] *** + TREAT_PERT ITREAT SIMULTANEOUS[ 0] *** + TRIP_ALGORI ITRALG NORMAL [ 0] *** + UIJ_THRESHO IUIJTH 1 *** + UNITS IUNITS ANGSTROM [ 0] *** + UNOS IUNOS OFF [ 0] *** + UPDATE_HESS IHUPDT ON [ 1] *** + VIBPHASE ISETPH STANDARD [ 0] *** + VIBRATION IVIB NO [ 0] *** + VIB_ALGORIT IGEALG STANDARD [ 0] *** + VNATORB IVNORB OFF [ 0] *** + VTRAN IVTRAN FULL/PARTIAL[ 0] *** + XFIELD IXEFLD 0 x 10-6 + XFORM_TOL IXFTOL 10D- 18 *** + YFIELD IYEFLD 0 x 10-6 + ZFIELD IZEFLD 0 x 10-6 + ZSCALE_EXP IZEXPS OFF [ 0] *** + ------------------------------------------------------------------- + 1 entries found in Z-matrix + Job Title : TITLE + Rotational constants (in cm-1): + + Rotational constants (in MHz): + +******************************************************************************** + The full molecular point group is I h . + The largest Abelian subgroup of the full molecular point group is D2h . + The computational point group is D2h . +******************************************************************************** + ECPDATA file not present. Using default ECPDATA. + @GTFLGS-W, Keyword #FROZEN_CORE not known and is ignored. + @GTFLGS-W, Keyword #DROPMO not known and is ignored. + @GTFLGS-W, Keyword #SCF_DAMPING not known and is ignored. + There are 59 basis functions. + @GEOPT-W, Archive file not created for single-point calculation. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.53 seconds. +--executable xjoda finished with status 0 in 0.59 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2023/x86-64-v3/Compiler/intel2023/cfour/2.1/bin/xvmol + SERIAL VERSION OF MOLECULE STARTED +******************************************************************************** + INPUT FROM MOL FILE +******************************************************************************** +INTGRL 1 0 1 0 0 0 0 0 0 + *** CFOUR Program System (Release V0.1) *** +TITLE + 1 3 X Y Z 0.10E-08 0 0 + 9999.00 3.00 + 8.00000000 1 4 1 1 1 1 +O #1 0.000000000000000 0.000000000000000 0.000000000000000 + 13 7 + 15330.0000000000 5.080000000000000E-004 -1.150000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 2299.00000000000 3.929000000000000E-003 -8.950000000000000E-004 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 522.400000000000 2.024300000000000E-002 -4.636000000000000E-003 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 147.300000000000 7.918100000000000E-002 -1.872400000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 47.5500000000000 0.230687000000000 -5.846300000000000E-002 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 16.7600000000000 0.433118000000000 -0.136463000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 6.20700000000000 0.350260000000000 -0.175740000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 1.75200000000000 4.272800000000000E-002 0.160934000000000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.688200000000000 -8.154000000000000E-003 0.603418000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.238400000000000 2.381000000000000E-003 0.378765000000000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 7.84500000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 21.0320000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 7.376000000000001E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 8 6 + 34.4600000000000 1.592800000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 7.74900000000000 9.974000000000000E-002 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 2.28000000000000 0.310492000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.715600000000000 0.491026000000000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 0.214000000000000 0.336337000000000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 15.1590000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 + 57.4370000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 + 5.974000000000000E-002 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 + 4 4 + 2.31400000000000 1.00000000000000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 + 0.645000000000000 0.000000000000000E+000 1.00000000000000 + 0.000000000000000E+000 0.000000000000000E+000 + 15.8580000000000 0.000000000000000E+000 0.000000000000000E+000 + 1.00000000000000 0.000000000000000E+000 + 0.214000000000000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 1.00000000000000 + 2 2 + 1.42800000000000 1.00000000000000 0.000000000000000E+000 + 0.500000000000000 0.000000000000000E+000 1.00000000000000 +FINISH + +******************************************************************************** +OMP: Info #277: omp_set_nested routine deprecated, please use omp_set_max_active_levels instead. + ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED. + + SPHERICAL HARMONICS ARE USED. + + INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED. + + NUCLEAR REPULSION ENERGY : 0.0000000000 A.U. + @MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.01 SECONDS. + @TWOEL-I, 7264 INTEGRALS OF SYMMETRY TYPE I I I I + @TWOEL-I, 48325 INTEGRALS OF SYMMETRY TYPE I J I J + @TWOEL-I, 30317 INTEGRALS OF SYMMETRY TYPE I I J J + @TWOEL-I, 80992 INTEGRALS OF SYMMETRY TYPE I J K L + @TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 166898. + @MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1.91/ 0.88 SECONDS. + @CHECKOUT-I, Total execution time (CPU/WALL): 1.95/ 1.16 seconds. + +Running with 4 threads/proc + +--executable xvmol finished with status 0 in 1.23 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2023/x86-64-v3/Compiler/intel2023/cfour/2.1/bin/xvmol2ja + @GETMEM-I, Allocated 238418 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 0.03/ 0.02 seconds. +--executable xvmol2ja finished with status 0 in 0.08 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2023/x86-64-v3/Compiler/intel2023/cfour/2.1/bin/xvscf + There are 59 functions in the AO basis. + + There are 8 irreducible representations. + + Irrep # of functions + 1 15 + 2 10 + 3 10 + 4 4 + 5 10 + 6 4 + 7 4 + 8 2 + + + Parameters for SCF calculation: + SCF reference function: UHF + Maximum number of iterations: 9999 + Full symmetry point group: I h + Computational point group: D2h + Initial density matrix: MOREAD + SCF convergence tolerance: 10**(-13) + DIIS convergence acceleration: ON + Latest start for DIIS: 5 + DIIS order: 6 + + Alpha population by irrep: 2 1 1 0 1 0 0 0 + Beta population by irrep: 2 1 0 0 0 0 0 0 + + + Memory information: 195604 words required. + Fock matrices are constructed from AO integral file. + @GETMEM-I, Allocated 1 MB of main memory. + Initialization and symmetry analysis required 0.003 seconds. + + total no. of electrons in initial guess : 0.000000000000000E+000 + total no. of electrons in initial guess : 0.000000000000000E+000 + -------------------------------------------------------------------- + Iteration Total Energy Largest Density Difference + -------------------------------------------------------------------- + 0 0.000000000000000 0.0000000000D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 1 -67.073919708779457 0.5407590638D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 2 -69.392097756295286 0.5400855454D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 3 -73.631119360543124 0.2461809249D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 4 -74.640562439080711 0.1894122312D+01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 5 -74.794863766452949 0.4518246295D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 6 -74.812889913825600 0.1466600101D+00 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 7 -74.813083580399478 0.1452871436D-01 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 8 -74.813093656475957 0.2581729279D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 9 -74.813095361694522 0.1805495262D-02 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 10 -74.813095602118636 0.8189708478D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 11 -74.813095619364503 0.2135735774D-03 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 12 -74.813095620264917 0.4400565038D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 13 -74.813095620358496 0.1637201215D-04 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 14 -74.813095620361494 0.3238488563D-05 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 15 -74.813095620361338 0.2231708511D-06 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 16 -74.813095620361452 0.4164621747D-07 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 17 -74.813095620361565 0.3747855359D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 18 -74.813095620361466 0.1558180251D-09 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 19 -74.813095620361494 0.7131528701D-10 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 20 -74.813095620361551 0.4176881063D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 21 -74.813095620361636 0.1201261313D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 22 -74.813095620361409 0.8777867322D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 23 -74.813095620361551 0.7648437439D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 24 -74.813095620361452 0.3010480754D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 25 -74.813095620361480 0.5558886684D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 26 -74.813095620361594 0.1416444739D-10 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 27 -74.813095620361594 0.1423350326D-10 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 28 -74.813095620361523 0.3017142092D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 29 -74.813095620361523 0.3180455899D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 30 -74.813095620361423 0.2760014439D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 31 -74.813095620361523 0.5261346914D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 32 -74.813095620361523 0.5393463454D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 33 -74.813095620361580 0.1189826015D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 34 -74.813095620361565 0.2666755705D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 35 -74.813095620361480 0.9812151092D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 36 -74.813095620361523 0.1563638108D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 37 -74.813095620361565 0.5224709554D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 38 -74.813095620361466 0.6759037774D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 39 -74.813095620361537 0.3771427615D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 40 -74.813095620361509 0.1511346603D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 41 -74.813095620361636 0.1574296249D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 42 -74.813095620361523 0.3430589146D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 43 -74.813095620361636 0.1703970298D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 44 -74.813095620361608 0.4444400403D-10 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 45 -74.813095620361466 0.4283984278D-10 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 46 -74.813095620361608 0.3373967772D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 47 -74.813095620361565 0.5536682224D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 48 -74.813095620361551 0.9917622279D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 49 -74.813095620361665 0.1739053346D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 50 -74.813095620361494 0.1516342607D-11 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 51 -74.813095620361608 0.3256284131D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 52 -74.813095620361494 0.1563194019D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 53 -74.813095620361537 0.1365574320D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 54 -74.813095620361537 0.2049471703D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + 55 -74.813095620361494 0.1234568003D-12 + current occupation vector + 2 1 1 0 1 0 0 0 + 2 1 0 0 0 0 0 0 + + SCF has converged. + + Density matrix saved to file den.dat + total alpha spin electron number: 5.00000000000000 + total beta spin electron number: 3.00000000000000 + E(SCF)= -74.813095620361509 0.6528111385D-13 + + Eigenvector printing suppressed. + + + The average multiplicity is 3.0061740 + The expectation value of S**2 is 2.0092706 + + @PUTMOS-I, Writing converged MOs to NEWMOS. + @PUTMOS-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTMOS-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTMOS-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + @PUTFOCK-I, Writing converged Fock matrix to NEWFOCK. + @PUTFOCK-I, Symmetry 1 Full Blocks 3 Partial Blocksize 3 + @PUTFOCK-I, Symmetry 2 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 3 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 4 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 5 Full Blocks 2 Partial Blocksize 2 + @PUTFOCK-I, Symmetry 6 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 7 Full Blocks 1 Partial Blocksize 0 + @PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2 + + + + ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.7102427282 -563.5543551828 Ag Ag (1) + 2 2 -1.4195944956 -38.6291300916 Ag Ag (1) + 3 26 -0.7110302972 -19.3481180268 u B3u (3) + 4 40 -0.7110302972 -19.3481180268 u B1u (5) + 5 16 -0.6118320050 -16.6487952639 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 6 3 0.1525394095 4.1508083548 Ag Ag (1) + 7 41 0.1530684196 4.1652034533 u B1u (5) + 8 27 0.1530684196 4.1652034533 u B3u (3) + 9 17 0.1626456319 4.4258126469 Au B2u (2) + 10 54 0.6228262610 16.9479641790 g B2g (7) + 11 4 0.6228262610 16.9479641790 g Ag (1) + 12 36 0.6405672792 17.4307218272 g B1g (4) + 13 50 0.6405672792 17.4307218272 g B3g (6) + 14 5 0.6465976089 17.5948154419 Ag Ag (1) + 15 28 0.8648967863 23.5350380533 u B3u (3) + 16 42 0.8648967863 23.5350380533 u B1u (5) + 17 18 0.9084027608 24.7188958058 Au B2u (2) + 18 6 1.0732706667 29.2051796029 Ag Ag (1) + 19 29 1.9950490946 54.2880458138 u B3u (3) + 20 43 1.9950490946 54.2880458138 u B1u (5) + 21 58 2.0184694312 54.9253455737 u Au (8) + 22 19 2.0184694312 54.9253455737 u B2u (2) + 23 30 2.0328237553 55.3159465888 u B3u (3) + 24 44 2.0328237553 55.3159465888 u B1u (5) + 25 20 2.0376699579 55.4478184671 Au B2u (2) + 26 7 2.0382160217 55.4626776174 g Ag (1) + 27 55 2.0382160217 55.4626776174 g B2g (7) + 28 37 2.0867211184 56.7825684013 g B1g (4) + 29 51 2.0867211184 56.7825684013 g B3g (6) + 30 8 2.1039448119 57.2512489289 Ag Ag (1) + 31 31 3.9270275579 106.8598524995 u B3u (3) + 32 45 3.9270275579 106.8598524995 u B1u (5) + 33 21 4.0026624056 108.9179813385 Au B2u (2) + 34 9 5.0980744867 138.7256594587 Ag Ag (1) + 35 32 6.3325677289 172.3179283785 u B3u (3) + 36 46 6.3325677289 172.3179283785 u B1u (5) + 37 22 6.3789977921 173.5813546290 u B2u (2) + 38 59 6.3789977921 173.5813546290 u Au (8) + 39 33 6.4073350289 174.3524500441 u B3u (3) + 40 47 6.4073350289 174.3524500441 u B1u (5) + 41 23 6.4168712216 174.6119430402 Au B2u (2) + 42 10 6.8256784288 185.7361526905 g Ag (1) + 43 56 6.8256784288 185.7361526905 g B2g (7) + 44 38 6.8918767937 187.5375017791 g B1g (4) + 45 52 6.8918767937 187.5375017791 g B3g (6) + 46 11 6.9151466987 188.1707080862 Ag Ag (1) + 47 48 25.8761274987 704.1252262734 u B1u (5) + 48 34 25.8761274987 704.1252262734 u B3u (3) + 49 24 25.9319257025 705.6435725898 Au B2u (2) + 50 12 27.9551802621 760.6991281283 Ag Ag (1) + 51 57 43.7637806647 1190.8730147005 g B2g (7) + 52 13 43.7637806647 1190.8730147005 g Ag (1) + 53 39 43.8053829784 1192.0050712084 g B1g (4) + 54 53 43.8053829784 1192.0050712084 g B3g (6) + 55 14 43.8193671460 1192.3855997565 Ag Ag (1) + 56 35 138.1130426885 3758.2469571383 u B3u (3) + 57 49 138.1130426885 3758.2469571384 u B1u (5) + 58 25 138.1383732998 3758.9362381129 Au B2u (2) + 59 15 148.2534266959 4034.1808341855 Ag Ag (1) + + + + ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV) + + MO # E(hartree) E(eV) FULLSYM COMPSYM + ---- -------------------- -------------------- ------- --------- + 1 1 -20.6320136653 -561.4256341613 Ag Ag (1) + 2 2 -1.0771775695 -29.3114918328 Ag Ag (1) + 3 16 -0.5218486208 -14.2002228961 Au B2u (2) + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 4 40 0.0648495584 1.7646461961 u B1u (5) + 5 26 0.0648495584 1.7646461961 u B3u (3) + 6 3 0.1654902222 4.5032178864 Ag Ag (1) + 7 17 0.1669016892 4.5416258558 Au B2u (2) + 8 41 0.2270153116 6.1774006828 u B1u (5) + 9 27 0.2270153116 6.1774006828 u B3u (3) + 10 4 0.6559127590 17.8482935618 Ag Ag (1) + 11 36 0.6559557459 17.8494632947 g B1g (4) + 12 50 0.6559557459 17.8494632947 g B3g (6) + 13 5 0.6574795385 17.8909278009 g Ag (1) + 14 54 0.6574795385 17.8909278009 g B2g (7) + 15 18 0.9368989261 25.4943158842 Au B2u (2) + 16 28 1.0163389804 27.6559896597 u B3u (3) + 17 42 1.0163389804 27.6559896597 u B1u (5) + 18 6 1.1369769990 30.9387170368 Ag Ag (1) + 19 29 2.0333155754 55.3293296964 u B3u (3) + 20 43 2.0333155754 55.3293296964 u B1u (5) + 21 58 2.0430185771 55.5933617936 u Au (8) + 22 19 2.0430185771 55.5933617936 u B2u (2) + 23 30 2.0487873214 55.7503373064 u B3u (3) + 24 44 2.0487873214 55.7503373064 u B1u (5) + 25 20 2.0506934142 55.8022047291 Au B2u (2) + 26 7 2.1649339994 58.9108490933 Ag Ag (1) + 27 37 2.1706553239 59.0665342480 g B1g (4) + 28 51 2.1706553239 59.0665342480 g B3g (6) + 29 8 2.1908932628 59.6172365627 g Ag (1) + 30 55 2.1908932628 59.6172365627 g B2g (7) + 31 21 4.0500471743 110.2073864468 Au B2u (2) + 32 45 4.0978279067 111.5075662768 u B1u (5) + 33 31 4.0978279067 111.5075662768 u B3u (3) + 34 9 5.1949533984 141.3618686688 Ag Ag (1) + 35 32 6.4415096578 175.2823889743 u B3u (3) + 36 46 6.4415096578 175.2823889743 u B1u (5) + 37 22 6.4558197264 175.6717857368 u B2u (2) + 38 59 6.4558197264 175.6717857368 u Au (8) + 39 33 6.4643266429 175.9032707025 u B3u (3) + 40 47 6.4643266429 175.9032707025 u B1u (5) + 41 23 6.4671483937 175.9800544470 Au B2u (2) + 42 10 7.0027908217 190.5556259189 Ag Ag (1) + 43 38 7.0057500833 190.6361515217 g B1g (4) + 44 52 7.0057500833 190.6361515217 g B3g (6) + 45 11 7.0155468283 190.9027345051 g Ag (1) + 46 56 7.0155468283 190.9027345051 g B2g (7) + 47 48 25.9578333945 706.3485567316 u B1u (5) + 48 34 25.9578333945 706.3485567316 u B3u (3) + 49 24 25.9600659992 706.4093089945 Au B2u (2) + 50 12 28.0093913424 762.1742866198 Ag Ag (1) + 51 13 43.8404296561 1192.9587397925 g Ag (1) + 52 57 43.8404296561 1192.9587397925 g B2g (7) + 53 39 43.8528985791 1193.2980364365 g B1g (4) + 54 53 43.8528985791 1193.2980364365 g B3g (6) + 55 14 43.8570794737 1193.4118043636 Ag Ag (1) + 56 35 138.1318815140 3758.7595876415 u B3u (3) + 57 49 138.1318815140 3758.7595876415 u B1u (5) + 58 25 138.1465656921 3759.1591644423 Au B2u (2) + 59 15 148.2681899234 4034.5825620306 Ag Ag (1) + + + VSCF finished. + + @CHECKOUT-I, Total execution time (CPU/WALL): 1.64/ 0.61 seconds. +--executable xvscf finished with status 0 in 0.67 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2023/x86-64-v3/Compiler/intel2023/cfour/2.1/bin/xvtran + @GETMEM-I, Allocated 238418 MB of main memory. + Full UHF integral transformation + Transformation of IIII integrals : + 2 passes through the AO integral file were required. + 7264 AO integrals were read. + 12051 MO integrals (Spin case AAAA) were written to HF2AA. + 12051 MO integrals (Spin case BBBB) were written to HF2BB. + 23784 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IIJJ integrals : + 2 passes through the AO integral file were required. + 30317 AO integrals were read. + 38670 MO integrals (Spin case AAAA) were written to HF2AA. + 38670 MO integrals (Spin case BBBB) were written to HF2BB. + 77340 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJIJ integrals : + 2 passes through the AO integral file were required. + 48325 AO integrals were read. + 63606 MO integrals (Spin case AAAA) were written to HF2AA. + 63606 MO integrals (Spin case BBBB) were written to HF2BB. + 125760 MO integrals (Spin case AABB) were written to HF2AB. + Transformation of IJKL integrals : + 2 passes through the AO integral file were required. + 80992 AO integrals were read. + 90960 MO integrals (Spin case AAAA) were written to HF2AA. + 90960 MO integrals (Spin case BBBB) were written to HF2BB. + 181920 MO integrals (Spin case AABB) were written to HF2AB. + Summary of active molecular orbitals: +------------------------------------------------------------------------ + * Spin case alpha * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.7102427 1 31 2.0328238 3 + 2 -1.4195945 1 32 3.9270276 3 + 3 -0.6118320 2 33 6.3325677 3 + 4 -0.7110303 3 34 6.4073350 3 + 5 -0.7110303 5 35 25.8761275 3 + 6 0.1525394 1 36 138.1130427 3 + 7 0.6228263 1 37 0.6405673 4 + 8 0.6465976 1 38 2.0867211 4 + 9 1.0732707 1 39 6.8918768 4 + 10 2.0382160 1 40 43.8053830 4 + 11 2.1039448 1 41 0.1530684 5 + 12 5.0980745 1 42 0.8648968 5 + 13 6.8256784 1 43 1.9950491 5 + 14 6.9151467 1 44 2.0328238 5 + 15 27.9551803 1 45 3.9270276 5 + 16 43.7637807 1 46 6.3325677 5 + 17 43.8193671 1 47 6.4073350 5 + 18 148.2534267 1 48 25.8761275 5 + 19 0.1626456 2 49 138.1130427 5 + 20 0.9084028 2 50 0.6405673 6 + 21 2.0184694 2 51 2.0867211 6 + 22 2.0376700 2 52 6.8918768 6 + 23 4.0026624 2 53 43.8053830 6 + 24 6.3789978 2 54 0.6228263 7 + 25 6.4168712 2 55 2.0382160 7 + 26 25.9319257 2 56 6.8256784 7 + 27 138.1383733 2 57 43.7637807 7 + 28 0.1530684 3 58 2.0184694 8 + 29 0.8648968 3 59 6.3789978 8 + 30 1.9950491 3 +------------------------------------------------------------------------ +------------------------------------------------------------------------ + * Spin case beta * + + Index Eigenvalue Symmetry Index Eigenvalue Symmetry +------------------------------------------------------------------------ + 1 -20.6320137 1 31 4.0978279 3 + 2 -1.0771776 1 32 6.4415097 3 + 3 -0.5218486 2 33 6.4643266 3 + 4 0.1654902 1 34 25.9578334 3 + 5 0.6559128 1 35 138.1318815 3 + 6 0.6574795 1 36 0.6559557 4 + 7 1.1369770 1 37 2.1706553 4 + 8 2.1649340 1 38 7.0057501 4 + 9 2.1908933 1 39 43.8528986 4 + 10 5.1949534 1 40 0.0648496 5 + 11 7.0027908 1 41 0.2270153 5 + 12 7.0155468 1 42 1.0163390 5 + 13 28.0093913 1 43 2.0333156 5 + 14 43.8404297 1 44 2.0487873 5 + 15 43.8570795 1 45 4.0978279 5 + 16 148.2681899 1 46 6.4415097 5 + 17 0.1669017 2 47 6.4643266 5 + 18 0.9368989 2 48 25.9578334 5 + 19 2.0430186 2 49 138.1318815 5 + 20 2.0506934 2 50 0.6559557 6 + 21 4.0500472 2 51 2.1706553 6 + 22 6.4558197 2 52 7.0057501 6 + 23 6.4671484 2 53 43.8528986 6 + 24 25.9600660 2 54 0.6574795 7 + 25 138.1465657 2 55 2.1908933 7 + 26 0.0648496 3 56 7.0155468 7 + 27 0.2270153 3 57 43.8404297 7 + 28 1.0163390 3 58 2.0430186 8 + 29 2.0333156 3 59 6.4558197 8 + 30 2.0487873 3 +------------------------------------------------------------------------ + -20.7102427281500 -1.41959449557551 -0.611832004979630 + -0.711030297224945 -0.711030297224924 0.152539409473772 + 0.622826260975920 0.646597608922132 1.07327066667708 + 2.03821602165977 2.10394481189512 5.09807448667646 + 6.82567842877640 6.91514669872266 27.9551802621084 + 43.7637806646931 43.8193671460480 148.253426695885 + 0.162645631860423 0.908402760801039 2.01846943120513 + 2.03766995790001 4.00266240556015 6.37899779211341 + 6.41687122162974 25.9319257024531 138.138373299790 + 0.153068419641114 0.864896786293212 1.99504909455729 + 2.03282375525282 3.92702755786829 6.33256772893547 + 6.40733502891492 25.8761274986613 138.113042688537 + 0.640567279176191 2.08672111838684 6.89187679370764 + 43.8053829783742 0.153068419641114 0.864896786293246 + 1.99504909455732 2.03282375525284 3.92702755786849 + 6.33256772893548 6.40733502891493 25.8761274986612 + 138.113042688537 0.640567279176192 2.08672111838686 + 6.89187679370767 43.8053829783742 0.622826260975917 + 2.03821602165978 6.82567842877645 43.7637806646930 + 2.01846943120513 6.37899779211342 + -20.6320136653298 -1.07717756947433 -0.521848620753005 + 0.165490222242808 0.655912758990221 0.657479538542569 + 1.13697699900076 2.16493399939649 2.19089326280710 + 5.19495339839418 7.00279082168670 7.01554682828585 + 28.0093913424392 43.8404296560879 43.8570794737166 + 148.268189923434 0.166901689232646 0.936898926064250 + 2.04301857705592 2.05069341417989 4.05004717425678 + 6.45581972641518 6.46714839374775 25.9600659992369 + 138.146565692148 6.484955836815885E-002 0.227015311644628 + 1.01633898038643 2.03331557543694 2.04878732135243 + 4.09782790671496 6.44150965784013 6.46432664288849 + 25.9578333945187 138.131881514025 0.655955745886247 + 2.17065532390314 7.00575008331768 43.8528985790725 + 6.484955836815258E-002 0.227015311644625 1.01633898038645 + 2.03331557543695 2.04878732135245 4.09782790671475 + 6.44150965784017 6.46432664288852 25.9578333945185 + 138.131881514026 0.655955745886254 2.17065532390317 + 7.00575008331770 43.8528985790725 0.657479538542590 + 2.19089326280712 7.01554682828590 43.8404296560879 + 2.04301857705590 6.45581972641522 + @CHECKOUT-I, Total execution time (CPU/WALL): 1.42/ 5.65 seconds. +--executable xvtran finished with status 0 in 5.71 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2023/x86-64-v3/Compiler/intel2023/cfour/2.1/bin/xintprc + @GETMEM-I, Allocated 238418 MB of main memory. + @GMOIAA-I, Processing MO integrals for spin case AA. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 143308 + PPPH 52948 + PPHH 5125 + PHPH 3237 + PHHH 636 + HHHH 33 + + TOTAL 205287 + @GMOIAA-I, Processing MO integrals for spin case BB. + @GMOIAA-I, Generation of integral list completed. + TYPE NUMBER + ---- -------- + PPPP 165591 + PPPH 35796 + PPHH 2159 + PHPH 1526 + PHHH 202 + HHHH 13 + + TOTAL 205287 + @GMOIAB-I, Processing MO integrals for spin case AB. + TYPE NUMBER + ---- -------- + PPPP 306504 + PPPH1H 56922 + PPPH2H 33382 + PPHH 6352 + PHPH1P 1430 + PHPH2P 3482 + PHHH1P 290 + PHHH2P 414 + HHHH 28 + + TOTAL 408804 + + @FORMT2-I, Second-order MP correlation energies: + ------------------------------------------------ + E(SCF) = -74.813095620362 a.u. + E2(AA) = -0.036725495764 a.u. + E2(BB) = -0.006432458898 a.u. + E2(AB) = -0.158570702695 a.u. + E2(TOT) = -0.201728657357 a.u. + Total MP2 energy = -75.014824277719 a.u. + ------------------------------------------------ + ---------------------------------------------- + Projected spin multiplicities: + ---------------------------------------------- + <0|S^2|0> = 2.0092705607. + <0|S^2 T2|0> = -0.0036543478. + Projected <0|S^2 exp(T)|0> = 2.0056162128. + Approximate spin mult. = 3.0037418084. + ---------------------------------------------- + Largest T2 amplitudes for spin case AA: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 4 3 29 20]-0.02009 [ 5 3 42 20]-0.02009 [ 5 4 42 29]-0.01922 +[ 5 4 55 10] 0.01496 [ 5 3 51 11] 0.01267 [ 4 3 38 11] 0.01267 +[ 3 2 20 9]-0.01119 [ 4 3 29 19]-0.01061 [ 5 3 42 19]-0.01061 +[ 5 2 42 9]-0.01053 [ 4 2 29 9]-0.01053 [ 5 3 41 20]-0.00990 +[ 4 3 28 20]-0.00990 [ 4 3 32 20]-0.00958 [ 5 3 45 20]-0.00958 +----------------------------------------------------------------------------- + Norm of T2AA vector ( 1888 symmetry allowed elements): 0.0788135578. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case BB: + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 2 18 7] 0.01279 [ 3 2 37 26]-0.00813 [ 3 2 51 40]-0.00813 +[ 3 2 18 4]-0.00808 [ 3 2 51 41]-0.00764 [ 3 2 37 27]-0.00764 +[ 3 2 17 7] 0.00751 [ 3 2 36 26] 0.00721 [ 3 2 50 40] 0.00721 +[ 3 2 21 7] 0.00613 [ 3 2 50 41] 0.00612 [ 3 2 36 27] 0.00612 +[ 3 2 17 4]-0.00584 [ 3 2 18 10]-0.00540 [ 3 2 21 10]-0.00495 +----------------------------------------------------------------------------- + Norm of T2BB vector ( 633 symmetry allowed elements): 0.0325900345. +----------------------------------------------------------------------------- + Largest T2 amplitudes for spin case AB: + _ _ _ _ _ _ + i j a b i j a b i j a b +----------------------------------------------------------------------------- +[ 3 3 20 18]-0.03344 [ 4 3 29 18]-0.02471 [ 5 3 42 18]-0.02471 +[ 3 2 20 7] 0.01988 [ 4 2 29 7] 0.01886 [ 5 2 42 7] 0.01886 +[ 2 3 9 18]-0.01824 [ 3 3 20 17]-0.01815 [ 3 3 11 8]-0.01684 +[ 3 3 19 18]-0.01670 [ 3 2 38 26] 0.01583 [ 3 2 51 40] 0.01583 +[ 4 2 10 26]-0.01552 [ 5 2 55 26] 0.01552 [ 4 2 55 40] 0.01552 +----------------------------------------------------------------------------- + Norm of T2AB vector ( 6352 symmetry allowed elements): 0.1513903180. +----------------------------------------------------------------------------- + @CHECKOUT-I, Total execution time (CPU/WALL): 0.79/ 0.62 seconds. +--executable xintprc finished with status 0 in 0.68 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2023/x86-64-v3/Compiler/intel2023/cfour/2.1/bin/xint + @GETMEM-I, Allocated 238418 MB of main memory. + @CHECKOUT-I, Total execution time (CPU/WALL): 2.84/ 2.94 seconds. +--executable xint finished with status 0 in 3.00 seconds (walltime). + --invoking executable-- +/cvmfs/restricted.computecanada.ca/easybuild/software/2023/x86-64-v3/MPI/intel2023/openmpi4/mrcc/20230828/bin/dmrcc + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2024-11-11 22:31:23 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVTZ-EMSL +iface=cfour +uncontract=off +calc=CC(8) +ccprog=mrcc +mem=250GB +core=corr +itol=18 +scftol=13 +cctol=10 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +rohftype=semicanonical +rest=2 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=7 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvtz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(8) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=10 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=250gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=7 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2024-11-11 22:31:24 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 142 + Number of diagrams in T^7 equations: 175 + Number of diagrams in T^8 equations: 215 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 5.0584E+16 + Probable CPU time per iteration step (hours): 505842.37 + Required memory (Mbytes): ********* + Number of intermediates: 303 + Number of intermediates to be stored: 109 + Length of intermediate file (Mbytes): 764374.3 + + ************************ 2024-11-11 22:31:57 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 8 ) calculation + + + Allocation of****** Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 7 + Convergence criterion: 1.0E-10 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Number of 4 -fold excitations: 14610752 + Number of 5 -fold excitations: 226413226 + Number of 6 -fold excitations: 1839143356 + Number of 7 -fold excitations: 7305605080 + Number of 8 -fold excitations: 10958090702 + Total number of configurations: 20344368520 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 390743.4 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 28174477.5424 28174477.5424 + Integer: 2109.4171 + Total: 28176586.9595 28176586.9595 + + + ************************ 2024-11-11 22:33:44 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 142 + Number of diagrams in T^7 equations: 175 + Number of diagrams in T^8 equations: 215 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 30 + Number of restricted diagrams in T^2 equations: 129 + Number of restricted diagrams in T^3 equations: 306 + Number of restricted diagrams in T^4 equations: 674 + Number of restricted diagrams in T^5 equations: 1288 + Number of restricted diagrams in T^6 equations: 2347 + Number of restricted diagrams in T^7 equations: 3972 + Number of restricted diagrams in T^8 equations: 6459 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 5.2854E+16 + Probable CPU time per iteration step (hours): 528544.57 + Required memory (Mbytes): 128181.7 + Number of intermediates: 2885 + Number of intermediates to be stored: 841 + Length of intermediate file (Mbytes): 3206030.6 + + ************************ 2024-11-11 22:33:49 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 8 ) calculation + + + Allocation of****** Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 7 + Convergence criterion: 1.0E-10 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Number of 4 -fold excitations: 14610752 + Number of 5 -fold excitations: 226413226 + Number of 6 -fold excitations: 1839143356 + Number of 7 -fold excitations: 7305605080 + Number of 8 -fold excitations: 10958090702 + Total number of configurations: 20344368520 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 2138272.2 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 79777.0404 79777.0404 + Integer: 2261.7506 + Total: 82038.7910 82038.7910 + + + ************************ 2024-11-11 22:42:00 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 299 + Number of restricted diagrams in T^3 equations: 18 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.6109E+08 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 1209.6 + Number of intermediates: 239 + Number of intermediates to be stored: 105 + Length of intermediate file (Mbytes): 23.8 + + ************************ 2024-11-11 22:42:00 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 3 ) calculation + + + Allocation of****** Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 7 + Convergence criterion: 1.0E-10 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Total number of configurations: 8962 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 19.6 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 398 + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 19938 + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 39904 + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 4124 + Spin case 5 Alpha: 0 Beta: 3 + Number of excitations: 1309 + Spin case 6 Alpha: 1 Beta: 2 + Number of excitations: 18515 + Spin case 7 Alpha: 1 Beta: 2 + Number of excitations: 42032 + Spin case 8 Alpha: 2 Beta: 1 + Number of excitations: 77272 + Spin case 9 Alpha: 2 Beta: 1 + Number of excitations: 39994 + Spin case 10 Alpha: 3 Beta: 0 + Number of excitations: 12198 + Spin case 11 Alpha: 0 Beta: 3 + Number of excitations: 1346 + Spin case 12 Alpha: 1 Beta: 2 + Number of excitations: 39093 + Spin case 13 Alpha: 1 Beta: 2 + Number of excitations: 20283 + Spin case 14 Alpha: 2 Beta: 1 + Number of excitations: 34348 + Spin case 15 Alpha: 2 Beta: 1 + Number of excitations: 77432 + Spin case 16 Alpha: 3 Beta: 0 + Number of excitations: 11274 + Spin case 17 Alpha: 0 Beta: 3 + Number of excitations: 410 + Spin case 18 Alpha: 1 Beta: 2 + Number of excitations: 18857 + Spin case 19 Alpha: 2 Beta: 1 + Number of excitations: 34435 + Spin case 20 Alpha: 3 Beta: 0 + Number of excitations: 3280 + Number of 3 -fold excitations: 496442 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 52.2004 92.5584 + Integer: 17.6454 + Total: 69.8458 110.2038 + + + ************************ 2024-11-11 22:42:02 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 92.6 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 7 + Convergence criterion: 1.0E-10 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 88 + Number of 2-fold excitations: 8873 + Total number of determinants: 8962 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 19.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.813095620362 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 2.76627888 + CPU time [min]: 0.290 Wall time [min]: 0.162 + + Iteration 1 CC energy: -75.01482428 Energy decrease: 0.20172866 + ====================================================================== + Norm of residual vector: 0.16132092 + CPU time [min]: 0.371 Wall time [min]: 0.183 + + Iteration 2 CC energy: -75.02895313 Energy decrease: 0.01412885 + ====================================================================== + Norm of residual vector: 0.03013478 + CPU time [min]: 0.452 Wall time [min]: 0.203 + + Iteration 3 CC energy: -75.03166040 Energy decrease: 0.00270727 + ====================================================================== + Norm of residual vector: 0.00922699 + CPU time [min]: 0.533 Wall time [min]: 0.223 + + Iteration 4 CC energy: -75.03191693 Energy decrease: 0.00025653 + ====================================================================== + Norm of residual vector: 0.00361567 + CPU time [min]: 0.614 Wall time [min]: 0.243 + + Iteration 5 CC energy: -75.03189419 Energy decrease: 0.00002274 + ====================================================================== + Norm of residual vector: 0.00148010 + CPU time [min]: 0.695 Wall time [min]: 0.264 + + Iteration 6 CC energy: -75.03192626 Energy decrease: 0.00003207 + ====================================================================== + Norm of residual vector: 0.00046559 + CPU time [min]: 0.776 Wall time [min]: 0.284 + + Iteration 7 CC energy: -75.03192926 Energy decrease: 0.00000300 + ====================================================================== + Norm of residual vector: 0.00013911 + CPU time [min]: 0.857 Wall time [min]: 0.304 + + Iteration 8 CC energy: -75.03192957 Energy decrease: 0.00000031 + ====================================================================== + Norm of residual vector: 0.00004273 + CPU time [min]: 0.938 Wall time [min]: 0.324 + + Iteration 9 CC energy: -75.03192954 Energy decrease: 0.00000003 + ====================================================================== + Norm of residual vector: 0.00001307 + CPU time [min]: 1.021 Wall time [min]: 0.345 + + Iteration 10 CC energy: -75.03192928 Energy decrease: 0.00000026 + ====================================================================== + Norm of residual vector: 0.00000266 + CPU time [min]: 1.102 Wall time [min]: 0.365 + + Iteration 11 CC energy: -75.03192931 Energy decrease: 0.00000004 + ====================================================================== + Norm of residual vector: 0.00000070 + CPU time [min]: 1.184 Wall time [min]: 0.386 + + Iteration 12 CC energy: -75.03192931 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000017 + CPU time [min]: 1.265 Wall time [min]: 0.406 + + Iteration 13 CC energy: -75.03192930 Energy decrease: 2.9643E-09 + ====================================================================== + Norm of residual vector: 0.00000005 + CPU time [min]: 1.347 Wall time [min]: 0.427 + + Iteration 14 CC energy: -75.03192931 Energy decrease: 8.8804E-10 + ====================================================================== + Norm of residual vector: 0.00000001 + CPU time [min]: 1.429 Wall time [min]: 0.447 + + Iteration 15 CC energy: -75.03192931 Energy decrease: 1.4100E-10 + ====================================================================== + Norm of residual vector: 4.1509E-09 + CPU time [min]: 1.510 Wall time [min]: 0.467 + + Iteration 16 CC energy: -75.03192931 Energy decrease: 2.3107E-11 + ====================================================================== + Norm of residual vector: 9.9628E-10 + CPU time [min]: 1.592 Wall time [min]: 0.488 + + Iteration 17 CC energy: -75.03192931 Energy decrease: 6.4944E-12 + ====================================================================== + Norm of residual vector: 2.4417E-10 + CPU time [min]: 1.674 Wall time [min]: 0.508 + + Iteration 18 CC energy: -75.03192931 Energy decrease: 1.1369E-12 + ====================================================================== + Norm of residual vector: 6.7361E-11 + CPU time [min]: 1.755 Wall time [min]: 0.529 + + Iteration 19 CC energy: -75.03192931 Energy decrease: 7.8160E-13 + ====================================================================== + + Iteration has converged in 19 steps. + + Final results: + Total CCSD energy [au]: -75.031929305302 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 398 + CPU time [min]: 1.763 Wall time [min]: 0.531 + ====================================================================== + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 19938 + CPU time [min]: 1.776 Wall time [min]: 0.534 + ====================================================================== + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 39904 + CPU time [min]: 1.795 Wall time [min]: 0.539 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 4124 + CPU time [min]: 1.800 Wall time [min]: 0.540 + ====================================================================== + Spin case 5 Alpha: 0 Beta: 3 + Number of excitations: 1309 + CPU time [min]: 1.806 Wall time [min]: 0.541 + ====================================================================== + Spin case 6 Alpha: 1 Beta: 2 + Number of excitations: 18515 + CPU time [min]: 1.821 Wall time [min]: 0.545 + ====================================================================== + Spin case 7 Alpha: 1 Beta: 2 + Number of excitations: 42032 + CPU time [min]: 1.851 Wall time [min]: 0.553 + ====================================================================== + Spin case 8 Alpha: 2 Beta: 1 + Number of excitations: 77272 + CPU time [min]: 1.890 Wall time [min]: 0.563 + ====================================================================== + Spin case 9 Alpha: 2 Beta: 1 + Number of excitations: 39994 + CPU time [min]: 1.912 Wall time [min]: 0.568 + ====================================================================== + Spin case 10 Alpha: 3 Beta: 0 + Number of excitations: 12198 + CPU time [min]: 1.923 Wall time [min]: 0.571 + ====================================================================== + Spin case 11 Alpha: 0 Beta: 3 + Number of excitations: 1346 + CPU time [min]: 1.930 Wall time [min]: 0.572 + ====================================================================== + Spin case 12 Alpha: 1 Beta: 2 + Number of excitations: 39093 + CPU time [min]: 1.957 Wall time [min]: 0.579 + ====================================================================== + Spin case 13 Alpha: 1 Beta: 2 + Number of excitations: 20283 + CPU time [min]: 1.973 Wall time [min]: 0.583 + ====================================================================== + Spin case 14 Alpha: 2 Beta: 1 + Number of excitations: 34348 + CPU time [min]: 1.992 Wall time [min]: 0.588 + ====================================================================== + Spin case 15 Alpha: 2 Beta: 1 + Number of excitations: 77432 + CPU time [min]: 2.032 Wall time [min]: 0.598 + ====================================================================== + Spin case 16 Alpha: 3 Beta: 0 + Number of excitations: 11274 + CPU time [min]: 2.044 Wall time [min]: 0.601 + ====================================================================== + Spin case 17 Alpha: 0 Beta: 3 + Number of excitations: 410 + CPU time [min]: 2.046 Wall time [min]: 0.602 + ====================================================================== + Spin case 18 Alpha: 1 Beta: 2 + Number of excitations: 18857 + CPU time [min]: 2.059 Wall time [min]: 0.605 + ====================================================================== + Spin case 19 Alpha: 2 Beta: 1 + Number of excitations: 34435 + CPU time [min]: 2.078 Wall time [min]: 0.609 + ====================================================================== + Spin case 20 Alpha: 3 Beta: 0 + Number of excitations: 3280 + CPU time [min]: 2.081 Wall time [min]: 0.610 + ====================================================================== + Number of 3-fold excitations: 496442 + + + CPU time [min]: 2.082 Wall time [min]: 0.610 + + Total CCSD[T] energy [au]: -75.035847635998 + Total CCSD(T) energy [au]: -75.035772111840 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.010133 3a -> 9a + -0.014099 3a 3b -> 17a 33b + -0.014471 3a 3b -> 33a 33b + 0.014177 3a 2b -> 12a 4b + 0.018769 3a 2b -> 28a 4b + -0.014501 4a 2b -> 11a 4b + -0.019298 4a 2b -> 26a 4b + 0.010501 4a 2b -> 30a 4b + -0.010605 4a 3b -> 15a 33b + -0.010444 4a 3b -> 31a 33b + 0.014501 5a 2b -> 10a 4b + 0.019298 5a 2b -> 27a 4b + -0.010605 5a 3b -> 16a 33b + -0.010444 5a 3b -> 32a 33b + -0.010531 2b 3b -> 17b 18b + 0.015527 2a 2b -> 18a 18b + -0.010719 3a 3b -> 14a 11b + 0.010872 3a 3b -> 30a 11b + -0.011240 3a 3b -> 18a 18b + 0.011136 3a 3b -> 14a 26b + -0.018966 3a 3b -> 30a 26b + -0.013070 3a 3b -> 9a 9b + -0.020897 3a 3b -> 17a 9b + -0.019714 3a 3b -> 9a 17b + -0.038251 3a 3b -> 17a 17b + -0.014532 3a 3b -> 33a 17b + 0.010071 2a 2b -> 15a 8b + 0.010976 2a 2b -> 15a 15b + 0.014767 3a 3b -> 28a 28b + 0.010071 2a 2b -> 16a 7b + 0.010976 2a 2b -> 16a 16b + 0.014767 3a 3b -> 29a 29b + -0.010361 2a 3b -> 18a 9b + 0.012780 2a 3b -> 6a 17b + -0.020960 2a 3b -> 18a 17b + 0.010274 3a 2b -> 18a 17b + -0.012913 3a 2b -> 17a 6b + 0.020539 3a 2b -> 17a 18b + 0.012187 3a 2b -> 12a 8b + 0.017488 3a 2b -> 28a 8b + 0.010003 3a 2b -> 28a 15b + 0.014177 3a 2b -> 13a 5b + 0.018769 3a 2b -> 29a 5b + 0.012187 3a 2b -> 13a 7b + 0.017488 3a 2b -> 29a 7b + 0.010003 3a 2b -> 29a 16b + -0.012560 4a 2b -> 11a 8b + -0.017991 4a 2b -> 26a 8b + 0.011783 4a 2b -> 18a 15b + -0.010367 4a 2b -> 26a 15b + -0.012344 4a 2b -> 15a 6b + 0.019813 4a 2b -> 15a 18b + 0.014501 4a 2b -> 10a 5b + 0.019298 4a 2b -> 27a 5b + 0.012560 4a 2b -> 10a 7b + 0.017991 4a 2b -> 27a 7b + 0.010367 4a 2b -> 27a 16b + -0.010184 4a 3b -> 26a 28b + -0.015197 4a 3b -> 15a 9b + -0.013348 4a 3b -> 8a 17b + -0.026826 4a 3b -> 15a 17b + -0.011472 4a 3b -> 31a 17b + 0.010185 4a 3b -> 28a 26b + 0.010184 4a 3b -> 27a 29b + 0.014501 5a 2b -> 11a 5b + 0.019298 5a 2b -> 26a 5b + 0.010501 5a 2b -> 30a 5b + 0.012560 5a 2b -> 11a 7b + 0.017991 5a 2b -> 26a 7b + 0.011783 5a 2b -> 18a 16b + 0.010367 5a 2b -> 26a 16b + -0.012344 5a 2b -> 16a 6b + 0.019813 5a 2b -> 16a 18b + 0.012560 5a 2b -> 10a 8b + 0.017991 5a 2b -> 27a 8b + 0.010367 5a 2b -> 27a 15b + 0.010184 5a 3b -> 26a 29b + -0.015197 5a 3b -> 16a 9b + -0.013348 5a 3b -> 7a 17b + -0.026826 5a 3b -> 16a 17b + -0.011472 5a 3b -> 32a 17b + 0.010185 5a 3b -> 29a 26b + 0.010184 5a 3b -> 27a 28b + 0.011263 2a 3a -> 17a 18a + 0.011101 2a 4a -> 15a 18a + -0.010989 3a 4a -> 9a 15a + 0.010246 3a 4a -> 8a 17a + 0.020344 3a 4a -> 15a 17a + -0.013302 3a 4a -> 28a 30a + 0.011101 2a 5a -> 16a 18a + -0.010989 3a 5a -> 9a 16a + 0.010246 3a 5a -> 7a 17a + 0.020344 3a 5a -> 16a 17a + -0.013302 3a 5a -> 29a 30a + 0.010041 4a 5a -> 7a 15a + -0.010041 4a 5a -> 8a 16a + -0.020135 4a 5a -> 15a 16a + 0.014630 4a 5a -> 26a 27a + + ************************ 2024-11-11 22:42:39 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 830 + Number of restricted diagrams in T^4 equations: 86 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 3.8124E+10 + Probable CPU time per iteration step (hours): 0.38 + Required memory (Mbytes): 1209.6 + Number of intermediates: 534 + Number of intermediates to be stored: 212 + Length of intermediate file (Mbytes): 60.0 + + ************************ 2024-11-11 22:42:40 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 4 ) calculation + + + Allocation of****** Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 7 + Convergence criterion: 1.0E-10 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Total number of configurations: 505404 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 47.8 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 57008 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 535924 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 344248 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 13016 + Spin case 5 Alpha: 1 Beta: 3 + Number of excitations: 52948 + Spin case 6 Alpha: 1 Beta: 3 + Number of excitations: 184902 + Spin case 7 Alpha: 2 Beta: 2 + Number of excitations: 1032420 + Spin case 8 Alpha: 2 Beta: 2 + Number of excitations: 1112580 + Spin case 9 Alpha: 3 Beta: 1 + Number of excitations: 1030040 + Spin case 10 Alpha: 3 Beta: 1 + Number of excitations: 344330 + Spin case 11 Alpha: 4 Beta: 0 + Number of excitations: 53451 + Spin case 12 Alpha: 1 Beta: 3 + Number of excitations: 171679 + Spin case 13 Alpha: 1 Beta: 3 + Number of excitations: 185736 + Spin case 14 Alpha: 2 Beta: 2 + Number of excitations: 460822 + Spin case 15 Alpha: 2 Beta: 2 + Number of excitations: 2144992 + Spin case 16 Alpha: 2 Beta: 2 + Number of excitations: 536446 + Spin case 17 Alpha: 3 Beta: 1 + Number of excitations: 953472 + Spin case 18 Alpha: 3 Beta: 1 + Number of excitations: 1029764 + Spin case 19 Alpha: 4 Beta: 0 + Number of excitations: 76464 + Spin case 20 Alpha: 1 Beta: 3 + Number of excitations: 172543 + Spin case 21 Alpha: 1 Beta: 3 + Number of excitations: 57407 + Spin case 22 Alpha: 2 Beta: 2 + Number of excitations: 956828 + Spin case 23 Alpha: 2 Beta: 2 + Number of excitations: 1034244 + Spin case 24 Alpha: 3 Beta: 1 + Number of excitations: 273184 + Spin case 25 Alpha: 3 Beta: 1 + Number of excitations: 953118 + Spin case 26 Alpha: 4 Beta: 0 + Number of excitations: 45644 + Spin case 27 Alpha: 1 Beta: 3 + Number of excitations: 53325 + Spin case 28 Alpha: 2 Beta: 2 + Number of excitations: 461383 + Spin case 29 Alpha: 3 Beta: 1 + Number of excitations: 273296 + Spin case 30 Alpha: 4 Beta: 0 + Number of excitations: 9538 + Number of 4 -fold excitations: 14610752 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 223.9523 223.9523 + Integer: 138.8327 + Total: 362.7850 362.7850 + + + ************************ 2024-11-11 22:42:59 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 224.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 7 + Convergence criterion: 1.0E-10 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 88 + Number of 2-fold excitations: 8873 + Number of 3-fold excitations: 496442 + Total number of determinants: 505404 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 47.8 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.813095620362 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.24030464 + CPU time [min]: 1.485 Wall time [min]: 0.465 + + Iteration 1 CC energy: -75.03192931 Energy decrease: 1.7053E-13 + ====================================================================== + Norm of residual vector: 0.03250952 + CPU time [min]: 2.123 Wall time [min]: 0.626 + + Iteration 2 CC energy: -75.03515706 Energy decrease: 0.00322776 + ====================================================================== + Norm of residual vector: 0.01142747 + CPU time [min]: 2.764 Wall time [min]: 0.787 + + Iteration 3 CC energy: -75.03590616 Energy decrease: 0.00074910 + ====================================================================== + Norm of residual vector: 0.00336638 + CPU time [min]: 3.412 Wall time [min]: 0.951 + + Iteration 4 CC energy: -75.03605486 Energy decrease: 0.00014869 + ====================================================================== + Norm of residual vector: 0.00158329 + CPU time [min]: 4.063 Wall time [min]: 1.115 + + Iteration 5 CC energy: -75.03610821 Energy decrease: 0.00005335 + ====================================================================== + Norm of residual vector: 0.00082137 + CPU time [min]: 4.717 Wall time [min]: 1.280 + + Iteration 6 CC energy: -75.03612080 Energy decrease: 0.00001259 + ====================================================================== + Norm of residual vector: 0.00038927 + CPU time [min]: 5.375 Wall time [min]: 1.446 + + Iteration 7 CC energy: -75.03611950 Energy decrease: 0.00000130 + ====================================================================== + Norm of residual vector: 0.00014582 + CPU time [min]: 6.036 Wall time [min]: 1.613 + + Iteration 8 CC energy: -75.03612082 Energy decrease: 0.00000132 + ====================================================================== + Norm of residual vector: 0.00005032 + CPU time [min]: 6.701 Wall time [min]: 1.781 + + Iteration 9 CC energy: -75.03612088 Energy decrease: 0.00000006 + ====================================================================== + Norm of residual vector: 0.00002037 + CPU time [min]: 7.370 Wall time [min]: 1.950 + + Iteration 10 CC energy: -75.03612054 Energy decrease: 0.00000034 + ====================================================================== + Norm of residual vector: 0.00000804 + CPU time [min]: 8.042 Wall time [min]: 2.120 + + Iteration 11 CC energy: -75.03612055 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000273 + CPU time [min]: 8.719 Wall time [min]: 2.291 + + Iteration 12 CC energy: -75.03612057 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00000097 + CPU time [min]: 9.399 Wall time [min]: 2.462 + + Iteration 13 CC energy: -75.03612056 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000036 + CPU time [min]: 10.082 Wall time [min]: 2.635 + + Iteration 14 CC energy: -75.03612056 Energy decrease: 2.4831E-09 + ====================================================================== + Norm of residual vector: 0.00000015 + CPU time [min]: 10.769 Wall time [min]: 2.808 + + Iteration 15 CC energy: -75.03612056 Energy decrease: 2.4332E-09 + ====================================================================== + Norm of residual vector: 0.00000005 + CPU time [min]: 11.459 Wall time [min]: 2.982 + + Iteration 16 CC energy: -75.03612056 Energy decrease: 6.6592E-10 + ====================================================================== + Norm of residual vector: 0.00000002 + CPU time [min]: 12.153 Wall time [min]: 3.157 + + Iteration 17 CC energy: -75.03612056 Energy decrease: 8.0860E-11 + ====================================================================== + Norm of residual vector: 0.00000001 + CPU time [min]: 12.850 Wall time [min]: 3.333 + + Iteration 18 CC energy: -75.03612056 Energy decrease: 1.8943E-11 + ====================================================================== + Norm of residual vector: 1.7457E-09 + CPU time [min]: 13.523 Wall time [min]: 3.501 + + Iteration 19 CC energy: -75.03612056 Energy decrease: 4.0075E-12 + ====================================================================== + Norm of residual vector: 6.1405E-10 + CPU time [min]: 14.197 Wall time [min]: 3.670 + + Iteration 20 CC energy: -75.03612056 Energy decrease: 6.8212E-13 + ====================================================================== + Norm of residual vector: 2.1550E-10 + CPU time [min]: 14.875 Wall time [min]: 3.840 + + Iteration 21 CC energy: -75.03612056 Energy decrease: 2.8990E-12 + ====================================================================== + Norm of residual vector: 7.2200E-11 + CPU time [min]: 15.551 Wall time [min]: 4.009 + + Iteration 22 CC energy: -75.03612056 Energy decrease: 1.0374E-12 + ====================================================================== + + Iteration has converged in 22 steps. + + Final results: + Total CCSDT energy [au]: -75.036120559139 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 57008 + CPU time [min]: 16.141 Wall time [min]: 4.158 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 535924 + CPU time [min]: 17.537 Wall time [min]: 4.508 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 344248 + CPU time [min]: 18.447 Wall time [min]: 4.736 + ====================================================================== + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 13016 + CPU time [min]: 18.542 Wall time [min]: 4.760 + ====================================================================== + Spin case 5 Alpha: 1 Beta: 3 + Number of excitations: 52948 + CPU time [min]: 18.977 Wall time [min]: 4.868 + ====================================================================== + Spin case 6 Alpha: 1 Beta: 3 + Number of excitations: 184902 + CPU time [min]: 20.606 Wall time [min]: 5.278 + ====================================================================== + Spin case 7 Alpha: 2 Beta: 2 + Number of excitations: 1032420 + CPU time [min]: 23.122 Wall time [min]: 5.913 + ====================================================================== + Spin case 8 Alpha: 2 Beta: 2 + Number of excitations: 1112580 + CPU time [min]: 25.868 Wall time [min]: 6.602 + ====================================================================== + Spin case 9 Alpha: 3 Beta: 1 + Number of excitations: 1030040 + CPU time [min]: 28.507 Wall time [min]: 7.265 + ====================================================================== + Spin case 10 Alpha: 3 Beta: 1 + Number of excitations: 344330 + CPU time [min]: 29.374 Wall time [min]: 7.482 + ====================================================================== + Spin case 11 Alpha: 4 Beta: 0 + Number of excitations: 53451 + CPU time [min]: 29.740 Wall time [min]: 7.574 + ====================================================================== + Spin case 12 Alpha: 1 Beta: 3 + Number of excitations: 171679 + CPU time [min]: 31.253 Wall time [min]: 7.959 + ====================================================================== + Spin case 13 Alpha: 1 Beta: 3 + Number of excitations: 185736 + CPU time [min]: 32.720 Wall time [min]: 8.326 + ====================================================================== + Spin case 14 Alpha: 2 Beta: 2 + Number of excitations: 460822 + CPU time [min]: 33.845 Wall time [min]: 8.610 + ====================================================================== + Spin case 15 Alpha: 2 Beta: 2 + Number of excitations: 2144992 + CPU time [min]: 39.191 Wall time [min]: 9.960 + ====================================================================== + Spin case 16 Alpha: 2 Beta: 2 + Number of excitations: 536446 + CPU time [min]: 40.412 Wall time [min]: 10.267 + ====================================================================== + Spin case 17 Alpha: 3 Beta: 1 + Number of excitations: 953472 + CPU time [min]: 42.794 Wall time [min]: 10.867 + ====================================================================== + Spin case 18 Alpha: 3 Beta: 1 + Number of excitations: 1029764 + CPU time [min]: 45.367 Wall time [min]: 11.517 + ====================================================================== + Spin case 19 Alpha: 4 Beta: 0 + Number of excitations: 76464 + CPU time [min]: 45.876 Wall time [min]: 11.645 + ====================================================================== + Spin case 20 Alpha: 1 Beta: 3 + Number of excitations: 172543 + CPU time [min]: 47.371 Wall time [min]: 12.020 + ====================================================================== + Spin case 21 Alpha: 1 Beta: 3 + Number of excitations: 57407 + CPU time [min]: 47.833 Wall time [min]: 12.136 + ====================================================================== + Spin case 22 Alpha: 2 Beta: 2 + Number of excitations: 956828 + CPU time [min]: 50.231 Wall time [min]: 12.741 + ====================================================================== + Spin case 23 Alpha: 2 Beta: 2 + Number of excitations: 1034244 + CPU time [min]: 52.753 Wall time [min]: 13.378 + ====================================================================== + Spin case 24 Alpha: 3 Beta: 1 + Number of excitations: 273184 + CPU time [min]: 53.451 Wall time [min]: 13.552 + ====================================================================== + Spin case 25 Alpha: 3 Beta: 1 + Number of excitations: 953118 + CPU time [min]: 55.902 Wall time [min]: 14.172 + ====================================================================== + Spin case 26 Alpha: 4 Beta: 0 + Number of excitations: 45644 + CPU time [min]: 56.216 Wall time [min]: 14.251 + ====================================================================== + Spin case 27 Alpha: 1 Beta: 3 + Number of excitations: 53325 + CPU time [min]: 56.698 Wall time [min]: 14.371 + ====================================================================== + Spin case 28 Alpha: 2 Beta: 2 + Number of excitations: 461383 + CPU time [min]: 57.889 Wall time [min]: 14.670 + ====================================================================== + Spin case 29 Alpha: 3 Beta: 1 + Number of excitations: 273296 + CPU time [min]: 58.611 Wall time [min]: 14.851 + ====================================================================== + Spin case 30 Alpha: 4 Beta: 0 + Number of excitations: 9538 + CPU time [min]: 58.680 Wall time [min]: 14.868 + ====================================================================== + Number of 4-fold excitations: 14610752 + + T_2^+ contribution [au]: 0.000010664913 + T_3^+ contribution [au]: -0.000090353815 + T_1^+ * T_2^+ contribution [au]: 0.000007087566 + T_1^+ * contribution [au]: 0.000004297617 + T_2^+ * f_ai contribution [au]: 0.000000000000 + + CPU time [min]: 58.717 Wall time [min]: 14.877 + + Total CCSDT[Q] energy [au]: -75.036109894226 + Total CCSDT(Q)/A energy [au]: -75.036193160475 + Total CCSDT(Q)/B energy [au]: -75.036195950424 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.010545 3a -> 9a + -0.014199 3a 3b -> 17a 33b + -0.014694 3a 3b -> 33a 33b + 0.015308 3a 2b -> 12a 4b + 0.019407 3a 2b -> 28a 4b + -0.015529 4a 2b -> 11a 4b + -0.019882 4a 2b -> 26a 4b + 0.010821 4a 2b -> 30a 4b + -0.011362 4a 3b -> 9a 4b + -0.010702 4a 3b -> 15a 33b + -0.010650 4a 3b -> 31a 33b + 0.015529 5a 2b -> 10a 4b + 0.019882 5a 2b -> 27a 4b + -0.010702 5a 3b -> 16a 33b + -0.010650 5a 3b -> 32a 33b + -0.011098 2b 3b -> 17b 18b + 0.015766 2a 2b -> 18a 18b + -0.011434 3a 3b -> 14a 11b + 0.011231 3a 3b -> 30a 11b + -0.011471 3a 3b -> 18a 18b + 0.011483 3a 3b -> 14a 26b + -0.019268 3a 3b -> 30a 26b + -0.014595 3a 3b -> 9a 9b + -0.022196 3a 3b -> 17a 9b + -0.020985 3a 3b -> 9a 17b + -0.039553 3a 3b -> 17a 17b + -0.014644 3a 3b -> 33a 17b + 0.010413 2a 2b -> 15a 8b + 0.011240 2a 2b -> 15a 15b + 0.014952 3a 3b -> 28a 28b + 0.010413 2a 2b -> 16a 7b + 0.011240 2a 2b -> 16a 16b + 0.014952 3a 3b -> 29a 29b + -0.010750 2a 3b -> 18a 9b + 0.013314 2a 3b -> 6a 17b + -0.021415 2a 3b -> 18a 17b + 0.010364 3a 2b -> 18a 17b + -0.013598 3a 2b -> 17a 6b + 0.021172 3a 2b -> 17a 18b + 0.013054 3a 2b -> 12a 8b + 0.018047 3a 2b -> 28a 8b + 0.010266 3a 2b -> 28a 15b + 0.015308 3a 2b -> 13a 5b + 0.019407 3a 2b -> 29a 5b + 0.013054 3a 2b -> 13a 7b + 0.018047 3a 2b -> 29a 7b + 0.010266 3a 2b -> 29a 16b + -0.013339 4a 2b -> 11a 8b + -0.018496 4a 2b -> 26a 8b + 0.010047 4a 2b -> 30a 8b + 0.012135 4a 2b -> 18a 15b + -0.010583 4a 2b -> 26a 15b + -0.013030 4a 2b -> 15a 6b + 0.020438 4a 2b -> 15a 18b + 0.015529 4a 2b -> 10a 5b + 0.019882 4a 2b -> 27a 5b + 0.013339 4a 2b -> 10a 7b + 0.018496 4a 2b -> 27a 7b + 0.010583 4a 2b -> 27a 16b + -0.010354 4a 3b -> 26a 28b + -0.010934 4a 3b -> 9a 8b + -0.010215 4a 3b -> 8a 9b + -0.016423 4a 3b -> 15a 9b + -0.014380 4a 3b -> 8a 17b + -0.028052 4a 3b -> 15a 17b + -0.011602 4a 3b -> 31a 17b + 0.010421 4a 3b -> 28a 26b + 0.010354 4a 3b -> 27a 29b + 0.015529 5a 2b -> 11a 5b + 0.019882 5a 2b -> 26a 5b + 0.010821 5a 2b -> 30a 5b + 0.013339 5a 2b -> 11a 7b + 0.018496 5a 2b -> 26a 7b + 0.010047 5a 2b -> 30a 7b + 0.012135 5a 2b -> 18a 16b + 0.010583 5a 2b -> 26a 16b + -0.013030 5a 2b -> 16a 6b + 0.020438 5a 2b -> 16a 18b + 0.013339 5a 2b -> 10a 8b + 0.018496 5a 2b -> 27a 8b + 0.010583 5a 2b -> 27a 15b + 0.010354 5a 3b -> 26a 29b + -0.011362 5a 3b -> 9a 5b + -0.010934 5a 3b -> 9a 7b + -0.010215 5a 3b -> 7a 9b + -0.016423 5a 3b -> 16a 9b + -0.014380 5a 3b -> 7a 17b + -0.028052 5a 3b -> 16a 17b + -0.011602 5a 3b -> 32a 17b + 0.010421 5a 3b -> 29a 26b + 0.010354 5a 3b -> 27a 28b + 0.011582 2a 3a -> 17a 18a + 0.011429 2a 4a -> 15a 18a + -0.012092 3a 4a -> 9a 15a + 0.011206 3a 4a -> 8a 17a + 0.021517 3a 4a -> 15a 17a + -0.013592 3a 4a -> 28a 30a + 0.011429 2a 5a -> 16a 18a + -0.012092 3a 5a -> 9a 16a + 0.011206 3a 5a -> 7a 17a + 0.021517 3a 5a -> 16a 17a + -0.013592 3a 5a -> 29a 30a + 0.010868 4a 5a -> 7a 15a + -0.010868 4a 5a -> 8a 16a + -0.021134 4a 5a -> 15a 16a + 0.014939 4a 5a -> 26a 27a + + ************************ 2024-11-11 22:57:52 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 77 + Number of diagrams in T^5 equations: 8 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 1956 + Number of restricted diagrams in T^5 equations: 270 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.1419E+12 + Probable CPU time per iteration step (hours): 21.42 + Required memory (Mbytes): 2118.5 + Number of intermediates: 979 + Number of intermediates to be stored: 397 + Length of intermediate file (Mbytes): 2678.6 + + ************************ 2024-11-11 22:58:06 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 5 ) calculation + + + Allocation of****** Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 7 + Convergence criterion: 1.0E-10 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Number of 4 -fold excitations: 14610752 + Total number of configurations: 15116156 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 1699.7 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 1547576 + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 4643976 + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 1078112 + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 12366 + Spin case 5 Alpha: 2 Beta: 3 + Number of excitations: 2979560 + Spin case 6 Alpha: 2 Beta: 3 + Number of excitations: 5000468 + Spin case 7 Alpha: 3 Beta: 2 + Number of excitations: 13930040 + Spin case 8 Alpha: 3 Beta: 2 + Number of excitations: 9633104 + Spin case 9 Alpha: 4 Beta: 1 + Number of excitations: 4475484 + Spin case 10 Alpha: 4 Beta: 1 + Number of excitations: 1078866 + Spin case 11 Alpha: 5 Beta: 0 + Number of excitations: 67107 + Spin case 12 Alpha: 2 Beta: 3 + Number of excitations: 1330400 + Spin case 13 Alpha: 2 Beta: 3 + Number of excitations: 9629776 + Spin case 14 Alpha: 2 Beta: 3 + Number of excitations: 5001860 + Spin case 15 Alpha: 3 Beta: 2 + Number of excitations: 12898188 + Spin case 16 Alpha: 3 Beta: 2 + Number of excitations: 28883724 + Spin case 17 Alpha: 3 Beta: 2 + Number of excitations: 4644726 + Spin case 18 Alpha: 4 Beta: 1 + Number of excitations: 6442840 + Spin case 19 Alpha: 4 Beta: 1 + Number of excitations: 4476204 + Spin case 20 Alpha: 5 Beta: 0 + Number of excitations: 133330 + Spin case 21 Alpha: 2 Beta: 3 + Number of excitations: 4299228 + Spin case 22 Alpha: 2 Beta: 3 + Number of excitations: 9634320 + Spin case 23 Alpha: 2 Beta: 3 + Number of excitations: 1548006 + Spin case 24 Alpha: 3 Beta: 2 + Number of excitations: 3685560 + Spin case 25 Alpha: 3 Beta: 2 + Number of excitations: 26742800 + Spin case 26 Alpha: 3 Beta: 2 + Number of excitations: 13925936 + Spin case 27 Alpha: 4 Beta: 1 + Number of excitations: 3824496 + Spin case 28 Alpha: 4 Beta: 1 + Number of excitations: 6441808 + Spin case 29 Alpha: 5 Beta: 0 + Number of excitations: 123084 + Spin case 30 Alpha: 2 Beta: 3 + Number of excitations: 4300592 + Spin case 31 Alpha: 2 Beta: 3 + Number of excitations: 2981640 + Spin case 32 Alpha: 3 Beta: 2 + Number of excitations: 7645096 + Spin case 33 Alpha: 3 Beta: 2 + Number of excitations: 12893934 + Spin case 34 Alpha: 4 Beta: 1 + Number of excitations: 787656 + Spin case 35 Alpha: 4 Beta: 1 + Number of excitations: 3824976 + Spin case 36 Alpha: 5 Beta: 0 + Number of excitations: 52802 + Spin case 37 Alpha: 2 Beta: 3 + Number of excitations: 1330933 + Spin case 38 Alpha: 3 Beta: 2 + Number of excitations: 3686016 + Spin case 39 Alpha: 4 Beta: 1 + Number of excitations: 788304 + Spin case 40 Alpha: 5 Beta: 0 + Number of excitations: 8332 + Number of 5 -fold excitations: 226413226 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 836.3663 836.3663 + Integer: 2126.1466 + Total: 2962.5129 2962.5129 + + + ************************ 2024-11-11 23:01:24 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ(P) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 836.4 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 7 + Convergence criterion: 1.0E-10 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 88 + Number of 2-fold excitations: 8873 + Number of 3-fold excitations: 496442 + Number of 4-fold excitations: 14610752 + Total number of determinants: 15116156 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 1699.7 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.813095620362 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.04008820 + CPU time [min]: 37.214 Wall time [min]: 9.656 + + Iteration 1 CC energy: -75.03612056 Energy decrease: 3.2685E-13 + ====================================================================== + Norm of residual vector: 0.00638691 + CPU time [min]: 64.696 Wall time [min]: 16.625 + + Iteration 2 CC energy: -75.03609283 Energy decrease: 0.00002773 + ====================================================================== + Norm of residual vector: 0.00224217 + CPU time [min]: 92.429 Wall time [min]: 23.658 + + Iteration 3 CC energy: -75.03616019 Energy decrease: 0.00006736 + ====================================================================== + Norm of residual vector: 0.00073317 + CPU time [min]: 120.636 Wall time [min]: 30.858 + + Iteration 4 CC energy: -75.03619362 Energy decrease: 0.00003343 + ====================================================================== + Norm of residual vector: 0.00022113 + CPU time [min]: 148.222 Wall time [min]: 37.860 + + Iteration 5 CC energy: -75.03619656 Energy decrease: 0.00000294 + ====================================================================== + Norm of residual vector: 0.00009645 + CPU time [min]: 176.267 Wall time [min]: 44.969 + + Iteration 6 CC energy: -75.03619816 Energy decrease: 0.00000160 + ====================================================================== + Norm of residual vector: 0.00004604 + CPU time [min]: 204.803 Wall time [min]: 52.249 + + Iteration 7 CC energy: -75.03619860 Energy decrease: 0.00000044 + ====================================================================== + Norm of residual vector: 0.00002548 + CPU time [min]: 233.172 Wall time [min]: 59.442 + + Iteration 8 CC energy: -75.03619890 Energy decrease: 0.00000030 + ====================================================================== + Norm of residual vector: 0.00001238 + CPU time [min]: 261.626 Wall time [min]: 66.654 + + Iteration 9 CC energy: -75.03619908 Energy decrease: 0.00000018 + ====================================================================== + Norm of residual vector: 0.00000521 + CPU time [min]: 290.468 Wall time [min]: 73.998 + + Iteration 10 CC energy: -75.03619912 Energy decrease: 0.00000004 + ====================================================================== + Norm of residual vector: 0.00000200 + CPU time [min]: 319.050 Wall time [min]: 81.243 + + Iteration 11 CC energy: -75.03619911 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000077 + CPU time [min]: 347.802 Wall time [min]: 88.530 + + Iteration 12 CC energy: -75.03619910 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000030 + CPU time [min]: 376.430 Wall time [min]: 95.786 + + Iteration 13 CC energy: -75.03619910 Energy decrease: 6.6954E-10 + ====================================================================== + Norm of residual vector: 0.00000012 + CPU time [min]: 405.212 Wall time [min]: 103.084 + + Iteration 14 CC energy: -75.03619910 Energy decrease: 1.3554E-09 + ====================================================================== + Norm of residual vector: 0.00000005 + CPU time [min]: 434.098 Wall time [min]: 110.403 + + Iteration 15 CC energy: -75.03619910 Energy decrease: 2.2739E-10 + ====================================================================== + Norm of residual vector: 0.00000002 + CPU time [min]: 463.097 Wall time [min]: 117.750 + + Iteration 16 CC energy: -75.03619910 Energy decrease: 2.6522E-10 + ====================================================================== + Norm of residual vector: 0.00000001 + CPU time [min]: 492.173 Wall time [min]: 125.117 + + Iteration 17 CC energy: -75.03619910 Energy decrease: 4.9596E-12 + ====================================================================== + Norm of residual vector: 2.8295E-09 + CPU time [min]: 521.248 Wall time [min]: 132.484 + + Iteration 18 CC energy: -75.03619910 Energy decrease: 2.4087E-11 + ====================================================================== + Norm of residual vector: 1.0124E-09 + CPU time [min]: 549.952 Wall time [min]: 139.757 + + Iteration 19 CC energy: -75.03619910 Energy decrease: 5.1159E-13 + ====================================================================== + Norm of residual vector: 3.6787E-10 + CPU time [min]: 578.607 Wall time [min]: 147.016 + + Iteration 20 CC energy: -75.03619910 Energy decrease: 1.9895E-13 + ====================================================================== + Norm of residual vector: 1.4020E-10 + CPU time [min]: 607.318 Wall time [min]: 154.289 + + Iteration 21 CC energy: -75.03619910 Energy decrease: 1.4069E-12 + ====================================================================== + Norm of residual vector: 5.4625E-11 + CPU time [min]: 637.135 Wall time [min]: 161.940 + + Iteration 22 CC energy: -75.03619910 Energy decrease: 7.3896E-13 + ====================================================================== + + Iteration has converged in 22 steps. + + Final results: + Total CCSDTQ energy [au]: -75.036199098182 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 1547576 + CPU time [min]: 652.307 Wall time [min]: 165.851 + ====================================================================== + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 4643976 + CPU time [min]: 670.634 Wall time [min]: 170.574 + ====================================================================== + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 1078112 + CPU time [min]: 677.742 Wall time [min]: 172.418 + ====================================================================== + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 12366 + CPU time [min]: 678.058 Wall time [min]: 172.497 + ====================================================================== + Spin case 5 Alpha: 2 Beta: 3 + Number of excitations: 2979560 + CPU time [min]: 700.971 Wall time [min]: 178.335 + ====================================================================== + Spin case 6 Alpha: 2 Beta: 3 + Number of excitations: 5000468 + CPU time [min]: 742.032 Wall time [min]: 189.067 + ====================================================================== + Spin case 7 Alpha: 3 Beta: 2 + Number of excitations: 13930040 + CPU time [min]: 801.513 Wall time [min]: 204.367 + ====================================================================== + Spin case 8 Alpha: 3 Beta: 2 + Number of excitations: 9633104 + CPU time [min]: 840.103 Wall time [min]: 214.351 + ====================================================================== + Spin case 9 Alpha: 4 Beta: 1 + Number of excitations: 4475484 + CPU time [min]: 871.268 Wall time [min]: 222.526 + ====================================================================== + Spin case 10 Alpha: 4 Beta: 1 + Number of excitations: 1078866 + CPU time [min]: 878.429 Wall time [min]: 224.353 + ====================================================================== + Spin case 11 Alpha: 5 Beta: 0 + Number of excitations: 67107 + CPU time [min]: 880.179 Wall time [min]: 224.798 + ====================================================================== + Spin case 12 Alpha: 2 Beta: 3 + Number of excitations: 1330400 + CPU time [min]: 890.744 Wall time [min]: 227.543 + ====================================================================== + Spin case 13 Alpha: 2 Beta: 3 + Number of excitations: 9629776 + CPU time [min]: 966.872 Wall time [min]: 246.965 + ====================================================================== + Spin case 14 Alpha: 2 Beta: 3 + Number of excitations: 5001860 + CPU time [min]: 1006.866 Wall time [min]: 257.102 + ====================================================================== + Spin case 15 Alpha: 3 Beta: 2 + Number of excitations: 12898188 + CPU time [min]: 1059.505 Wall time [min]: 270.545 + ====================================================================== + Spin case 16 Alpha: 3 Beta: 2 + Number of excitations: 28883724 + CPU time [min]: 1180.789 Wall time [min]: 301.392 + ====================================================================== + Spin case 17 Alpha: 3 Beta: 2 + Number of excitations: 4644726 + CPU time [min]: 1199.644 Wall time [min]: 306.381 + ====================================================================== + Spin case 18 Alpha: 4 Beta: 1 + Number of excitations: 6442840 + CPU time [min]: 1243.276 Wall time [min]: 317.431 + ====================================================================== + Spin case 19 Alpha: 4 Beta: 1 + Number of excitations: 4476204 + CPU time [min]: 1273.393 Wall time [min]: 325.059 + ====================================================================== + Spin case 20 Alpha: 5 Beta: 0 + Number of excitations: 133330 + CPU time [min]: 1277.187 Wall time [min]: 326.042 + ====================================================================== + Spin case 21 Alpha: 2 Beta: 3 + Number of excitations: 4299228 + CPU time [min]: 1311.106 Wall time [min]: 334.789 + ====================================================================== + Spin case 22 Alpha: 2 Beta: 3 + Number of excitations: 9634320 + CPU time [min]: 1391.240 Wall time [min]: 355.051 + ====================================================================== + Spin case 23 Alpha: 2 Beta: 3 + Number of excitations: 1548006 + CPU time [min]: 1403.058 Wall time [min]: 358.082 + ====================================================================== + Spin case 24 Alpha: 3 Beta: 2 + Number of excitations: 3685560 + CPU time [min]: 1418.767 Wall time [min]: 362.146 + ====================================================================== + Spin case 25 Alpha: 3 Beta: 2 + Number of excitations: 26742800 + CPU time [min]: 1536.420 Wall time [min]: 392.058 + ====================================================================== + Spin case 26 Alpha: 3 Beta: 2 + Number of excitations: 13925936 + CPU time [min]: 1594.652 Wall time [min]: 406.905 + ====================================================================== + Spin case 27 Alpha: 4 Beta: 1 + Number of excitations: 3824496 + CPU time [min]: 1620.110 Wall time [min]: 413.337 + ====================================================================== + Spin case 28 Alpha: 4 Beta: 1 + Number of excitations: 6441808 + CPU time [min]: 1663.048 Wall time [min]: 424.073 + ====================================================================== + Spin case 29 Alpha: 5 Beta: 0 + Number of excitations: 123084 + CPU time [min]: 1666.455 Wall time [min]: 424.966 + ====================================================================== + Spin case 30 Alpha: 2 Beta: 3 + Number of excitations: 4300592 + CPU time [min]: 1701.703 Wall time [min]: 434.271 + ====================================================================== + Spin case 31 Alpha: 2 Beta: 3 + Number of excitations: 2981640 + CPU time [min]: 1727.478 Wall time [min]: 440.938 + ====================================================================== + Spin case 32 Alpha: 3 Beta: 2 + Number of excitations: 7645096 + CPU time [min]: 1761.636 Wall time [min]: 449.878 + ====================================================================== + Spin case 33 Alpha: 3 Beta: 2 + Number of excitations: 12893934 + CPU time [min]: 1817.085 Wall time [min]: 463.874 + ====================================================================== + Spin case 34 Alpha: 4 Beta: 1 + Number of excitations: 787656 + CPU time [min]: 1822.419 Wall time [min]: 465.226 + ====================================================================== + Spin case 35 Alpha: 4 Beta: 1 + Number of excitations: 3824976 + CPU time [min]: 1849.015 Wall time [min]: 471.996 + ====================================================================== + Spin case 36 Alpha: 5 Beta: 0 + Number of excitations: 52802 + CPU time [min]: 1850.441 Wall time [min]: 472.358 + ====================================================================== + Spin case 37 Alpha: 2 Beta: 3 + Number of excitations: 1330933 + CPU time [min]: 1861.392 Wall time [min]: 475.249 + ====================================================================== + Spin case 38 Alpha: 3 Beta: 2 + Number of excitations: 3686016 + CPU time [min]: 1877.483 Wall time [min]: 479.451 + ====================================================================== + Spin case 39 Alpha: 4 Beta: 1 + Number of excitations: 788304 + CPU time [min]: 1882.737 Wall time [min]: 480.799 + ====================================================================== + Spin case 40 Alpha: 5 Beta: 0 + Number of excitations: 8332 + CPU time [min]: 1882.968 Wall time [min]: 480.857 + ====================================================================== + Number of 5-fold excitations: 226413226 + + T_3^+ contribution [au]: 0.000000515299 + T_1^+ * T_2^+ contribution [au]: -0.000000081760 + T_1^+ * contribution [au]: -0.000000042529 + T_2^+ * f_ai contribution [au]: -0.000000000000 + T_2^+ contribution [au]: 0.000001985764 + + CPU time [min]: 1883.569 Wall time [min]: 481.080 + + Total CCSDTQ[P] energy [au]: -75.036196678879 + Total CCSDTQ(P)/A energy [au]: -75.036196678879 + Total CCSDTQ(P)/B energy [au]: -75.036196639648 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.010437 3a -> 9a + -0.014207 3a 3b -> 17a 33b + -0.014693 3a 3b -> 33a 33b + 0.015331 3a 2b -> 12a 4b + 0.019421 3a 2b -> 28a 4b + -0.015546 4a 2b -> 11a 4b + -0.019894 4a 2b -> 26a 4b + 0.010829 4a 2b -> 30a 4b + -0.011453 4a 3b -> 9a 4b + -0.010708 4a 3b -> 15a 33b + -0.010650 4a 3b -> 31a 33b + 0.015546 5a 2b -> 10a 4b + 0.019894 5a 2b -> 27a 4b + -0.010708 5a 3b -> 16a 33b + -0.010650 5a 3b -> 32a 33b + -0.011110 2b 3b -> 17b 18b + 0.015771 2a 2b -> 18a 18b + -0.011442 3a 3b -> 14a 11b + 0.011238 3a 3b -> 30a 11b + -0.011471 3a 3b -> 18a 18b + 0.011489 3a 3b -> 14a 26b + -0.019278 3a 3b -> 30a 26b + -0.014622 3a 3b -> 9a 9b + -0.022214 3a 3b -> 17a 9b + -0.021000 3a 3b -> 9a 17b + -0.039585 3a 3b -> 17a 17b + -0.014652 3a 3b -> 33a 17b + 0.010418 2a 2b -> 15a 8b + 0.011243 2a 2b -> 15a 15b + 0.014958 3a 3b -> 28a 28b + 0.010418 2a 2b -> 16a 7b + 0.011243 2a 2b -> 16a 16b + 0.014958 3a 3b -> 29a 29b + -0.010746 2a 3b -> 18a 9b + 0.013318 2a 3b -> 6a 17b + -0.021423 2a 3b -> 18a 17b + 0.010365 3a 2b -> 18a 17b + -0.013603 3a 2b -> 17a 6b + 0.021183 3a 2b -> 17a 18b + 0.013072 3a 2b -> 12a 8b + 0.018060 3a 2b -> 28a 8b + 0.010274 3a 2b -> 28a 15b + 0.015331 3a 2b -> 13a 5b + 0.019421 3a 2b -> 29a 5b + 0.013072 3a 2b -> 13a 7b + 0.018060 3a 2b -> 29a 7b + 0.010274 3a 2b -> 29a 16b + -0.013352 4a 2b -> 11a 8b + -0.018508 4a 2b -> 26a 8b + 0.010056 4a 2b -> 30a 8b + 0.012141 4a 2b -> 18a 15b + -0.010591 4a 2b -> 26a 15b + -0.013033 4a 2b -> 15a 6b + 0.020447 4a 2b -> 15a 18b + 0.015546 4a 2b -> 10a 5b + 0.019894 4a 2b -> 27a 5b + 0.013352 4a 2b -> 10a 7b + 0.018508 4a 2b -> 27a 7b + 0.010591 4a 2b -> 27a 16b + -0.010359 4a 3b -> 26a 28b + -0.011005 4a 3b -> 9a 8b + -0.010251 4a 3b -> 8a 9b + -0.016444 4a 3b -> 15a 9b + -0.014399 4a 3b -> 8a 17b + -0.028081 4a 3b -> 15a 17b + -0.011609 4a 3b -> 31a 17b + 0.010424 4a 3b -> 28a 26b + 0.010359 4a 3b -> 27a 29b + 0.015546 5a 2b -> 11a 5b + 0.019894 5a 2b -> 26a 5b + 0.010829 5a 2b -> 30a 5b + 0.013352 5a 2b -> 11a 7b + 0.018508 5a 2b -> 26a 7b + 0.010056 5a 2b -> 30a 7b + 0.012141 5a 2b -> 18a 16b + 0.010591 5a 2b -> 26a 16b + -0.013033 5a 2b -> 16a 6b + 0.020447 5a 2b -> 16a 18b + 0.013352 5a 2b -> 10a 8b + 0.018508 5a 2b -> 27a 8b + 0.010591 5a 2b -> 27a 15b + 0.010359 5a 3b -> 26a 29b + -0.011453 5a 3b -> 9a 5b + -0.011005 5a 3b -> 9a 7b + -0.010251 5a 3b -> 7a 9b + -0.016444 5a 3b -> 16a 9b + -0.014399 5a 3b -> 7a 17b + -0.028081 5a 3b -> 16a 17b + -0.011609 5a 3b -> 32a 17b + 0.010424 5a 3b -> 29a 26b + 0.010359 5a 3b -> 27a 28b + 0.011590 2a 3a -> 17a 18a + 0.011433 2a 4a -> 15a 18a + -0.012115 3a 4a -> 9a 15a + 0.011226 3a 4a -> 8a 17a + 0.021545 3a 4a -> 15a 17a + -0.013600 3a 4a -> 28a 30a + 0.011433 2a 5a -> 16a 18a + -0.012115 3a 5a -> 9a 16a + 0.011226 3a 5a -> 7a 17a + 0.021545 3a 5a -> 16a 17a + -0.013600 3a 5a -> 29a 30a + 0.010880 4a 5a -> 7a 15a + -0.010880 4a 5a -> 8a 16a + -0.021154 4a 5a -> 15a 16a + 0.014951 4a 5a -> 26a 27a + + ************************ 2024-11-12 07:02:31 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 2035 + Number of restricted diagrams in T^5 equations: 3948 + Number of restricted diagrams in T^6 equations: 730 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.3359E+13 + Probable CPU time per iteration step (hours): 733.59 + Required memory (Mbytes): 18360.0 + Number of intermediates: 1683 + Number of intermediates to be stored: 699 + Length of intermediate file (Mbytes): 108485.3 + + ************************ 2024-11-12 07:03:08 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 6 ) calculation + + + Allocation of****** Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 7 + Convergence criterion: 1.0E-10 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Number of 4 -fold excitations: 14610752 + Number of 5 -fold excitations: 226413226 + Total number of configurations: 241529382 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 61578.8 + + ====================================================================== + + Spin case 1 Alpha: 3 Beta: 3 + Number of excitations: 13414136 + Spin case 2 Alpha: 4 Beta: 2 + Number of excitations: 14513395 + Spin case 3 Alpha: 5 Beta: 1 + Number of excitations: 1032768 + Spin case 4 Alpha: 3 Beta: 3 + Number of excitations: 40249624 + Spin case 5 Alpha: 3 Beta: 3 + Number of excitations: 43340724 + Spin case 6 Alpha: 4 Beta: 2 + Number of excitations: 60370650 + Spin case 7 Alpha: 4 Beta: 2 + Number of excitations: 30116186 + Spin case 8 Alpha: 5 Beta: 1 + Number of excitations: 5598164 + Spin case 9 Alpha: 5 Beta: 1 + Number of excitations: 1033002 + Spin case 10 Alpha: 3 Beta: 3 + Number of excitations: 37267728 + Spin case 11 Alpha: 3 Beta: 3 + Number of excitations: 130028212 + Spin case 12 Alpha: 3 Beta: 3 + Number of excitations: 43342032 + Spin case 13 Alpha: 4 Beta: 2 + Number of excitations: 87065956 + Spin case 14 Alpha: 4 Beta: 2 + Number of excitations: 125229744 + Spin case 15 Alpha: 4 Beta: 2 + Number of excitations: 14520445 + Spin case 16 Alpha: 5 Beta: 1 + Number of excitations: 11182028 + Spin case 17 Alpha: 5 Beta: 1 + Number of excitations: 5600087 + Spin case 18 Alpha: 3 Beta: 3 + Number of excitations: 10646912 + Spin case 19 Alpha: 3 Beta: 3 + Number of excitations: 120396796 + Spin case 20 Alpha: 3 Beta: 3 + Number of excitations: 130018324 + Spin case 21 Alpha: 3 Beta: 3 + Number of excitations: 13415114 + Spin case 22 Alpha: 4 Beta: 2 + Number of excitations: 51598440 + Spin case 23 Alpha: 4 Beta: 2 + Number of excitations: 180551742 + Spin case 24 Alpha: 4 Beta: 2 + Number of excitations: 60378858 + Spin case 25 Alpha: 5 Beta: 1 + Number of excitations: 10321104 + Spin case 26 Alpha: 5 Beta: 1 + Number of excitations: 11182741 + Spin case 27 Alpha: 3 Beta: 3 + Number of excitations: 34397608 + Spin case 28 Alpha: 3 Beta: 3 + Number of excitations: 120385536 + Spin case 29 Alpha: 3 Beta: 3 + Number of excitations: 40244580 + Spin case 30 Alpha: 4 Beta: 2 + Number of excitations: 10597446 + Spin case 31 Alpha: 4 Beta: 2 + Number of excitations: 107030016 + Spin case 32 Alpha: 4 Beta: 2 + Number of excitations: 87051394 + Spin case 33 Alpha: 5 Beta: 1 + Number of excitations: 4402736 + Spin case 34 Alpha: 5 Beta: 1 + Number of excitations: 10321968 + Spin case 35 Alpha: 3 Beta: 3 + Number of excitations: 34399032 + Spin case 36 Alpha: 3 Beta: 3 + Number of excitations: 37263022 + Spin case 37 Alpha: 4 Beta: 2 + Number of excitations: 21992328 + Spin case 38 Alpha: 4 Beta: 2 + Number of excitations: 51603912 + Spin case 39 Alpha: 5 Beta: 1 + Number of excitations: 691664 + Spin case 40 Alpha: 5 Beta: 1 + Number of excitations: 4404274 + Spin case 41 Alpha: 3 Beta: 3 + Number of excitations: 10647120 + Spin case 42 Alpha: 4 Beta: 2 + Number of excitations: 10603746 + Spin case 43 Alpha: 5 Beta: 1 + Number of excitations: 692062 + Number of 6 -fold excitations: 1839143356 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 14691.9283 14691.9283 + Integer: 2182.9144 + Total: 16874.8427 16874.8427 + + + ************************ 2024-11-12 07:08:47 ************************* + Executing mrcc... + + ********************************************************************** + CC(5)(6) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of14691.9 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 7 + Convergence criterion: 1.0E-10 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 88 + Number of 2-fold excitations: 8873 + Number of 3-fold excitations: 496442 + Number of 4-fold excitations: 14610752 + Number of 5-fold excitations: 226413226 + Total number of determinants: 241529382 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 61578.8 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.813095620362 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00707714 + CPU time [min]: 547.476 Wall time [min]: 178.434 + + Iteration 1 CC energy: -75.03619910 Energy decrease: 7.1054E-14 + ====================================================================== + Norm of residual vector: 0.00131635 + CPU time [min]: 1087.805 Wall time [min]: 349.031 + + Iteration 2 CC energy: -75.03619910 Energy decrease: 8.5265E-14 + ====================================================================== + Norm of residual vector: 0.00044997 + CPU time [min]: 1630.454 Wall time [min]: 520.980 + + Iteration 3 CC energy: -75.03619679 Energy decrease: 0.00000231 + ====================================================================== + Norm of residual vector: 0.00013274 + CPU time [min]: 2174.061 Wall time [min]: 695.797 + + Iteration 4 CC energy: -75.03619778 Energy decrease: 0.00000100 + ====================================================================== + Norm of residual vector: 0.00004276 + CPU time [min]: 2720.126 Wall time [min]: 870.405 + + Iteration 5 CC energy: -75.03619857 Energy decrease: 0.00000078 + ====================================================================== + Norm of residual vector: 0.00001721 + CPU time [min]: 3267.106 Wall time [min]: 1044.351 + + Iteration 6 CC energy: -75.03619865 Energy decrease: 0.00000009 + ====================================================================== + Norm of residual vector: 0.00000517 + CPU time [min]: 3815.581 Wall time [min]: 1220.501 + + Iteration 7 CC energy: -75.03619866 Energy decrease: 3.8140E-09 + ====================================================================== + Norm of residual vector: 0.00000203 + CPU time [min]: 4366.335 Wall time [min]: 1397.377 + + Iteration 8 CC energy: -75.03619865 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000079 + CPU time [min]: 4916.892 Wall time [min]: 1573.594 + + Iteration 9 CC energy: -75.03619865 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000033 + CPU time [min]: 5470.284 Wall time [min]: 1753.334 + + Iteration 10 CC energy: -75.03619865 Energy decrease: 4.6742E-10 + ====================================================================== + Norm of residual vector: 0.00000014 + CPU time [min]: 6030.301 Wall time [min]: 1950.431 + + Iteration 11 CC energy: -75.03619865 Energy decrease: 2.1920E-09 + ====================================================================== + Norm of residual vector: 0.00000008 + CPU time [min]: 6609.901 Wall time [min]: 2140.124 + + Iteration 12 CC energy: -75.03619865 Energy decrease: 1.4215E-09 + ====================================================================== + Norm of residual vector: 0.00000004 + CPU time [min]: 7194.150 Wall time [min]: 2327.739 + + Iteration 13 CC energy: -75.03619865 Energy decrease: 2.9583E-10 + ====================================================================== + Norm of residual vector: 0.00000002 + CPU time [min]: 7779.541 Wall time [min]: 2516.733 + + Iteration 14 CC energy: -75.03619865 Energy decrease: 5.2296E-12 + ====================================================================== + Norm of residual vector: 0.00000001 + CPU time [min]: 8366.325 Wall time [min]: 2705.955 + + Iteration 15 CC energy: -75.03619865 Energy decrease: 1.3472E-11 + ====================================================================== + Norm of residual vector: 3.7061E-09 + CPU time [min]: 8953.396 Wall time [min]: 2897.675 + + Iteration 16 CC energy: -75.03619865 Energy decrease: 1.9142E-11 + ====================================================================== + Norm of residual vector: 1.4202E-09 + CPU time [min]: 9541.526 Wall time [min]: 3087.871 + + Iteration 17 CC energy: -75.03619865 Energy decrease: 2.7711E-12 + ====================================================================== + Norm of residual vector: 5.4153E-10 + CPU time [min]: 10130.061 Wall time [min]: 3281.362 + + Iteration 18 CC energy: -75.03619865 Energy decrease: 2.9416E-12 + ====================================================================== + Norm of residual vector: 2.0924E-10 + CPU time [min]: 10718.190 Wall time [min]: 3471.922 + + Iteration 19 CC energy: -75.03619865 Energy decrease: 9.6634E-13 + ====================================================================== + Norm of residual vector: 7.9123E-11 + CPU time [min]: 11287.735 Wall time [min]: 3657.378 + + Iteration 20 CC energy: -75.03619865 Energy decrease: 3.8369E-13 + ====================================================================== + + Iteration has converged in 20 steps. + + Final results: + Total CCSDTQP energy [au]: -75.036198651498 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 3 Beta: 3 + Number of excitations: 13414136 + CPU time [min]: 11715.528 Wall time [min]: 3803.240 + ====================================================================== + Spin case 2 Alpha: 4 Beta: 2 + Number of excitations: 14513395 + CPU time [min]: 12002.485 Wall time [min]: 3877.215 + ====================================================================== + Spin case 3 Alpha: 5 Beta: 1 + Number of excitations: 1032768 + CPU time [min]: 12060.970 Wall time [min]: 3892.251 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 3 + Number of excitations: 40249624 + CPU time [min]: 13145.337 Wall time [min]: 4178.344 + ====================================================================== + Spin case 5 Alpha: 3 Beta: 3 + Number of excitations: 43340724 + CPU time [min]: 14259.824 Wall time [min]: 4464.608 + ====================================================================== + Spin case 6 Alpha: 4 Beta: 2 + Number of excitations: 60370650 + CPU time [min]: 15456.724 Wall time [min]: 4765.202 + ====================================================================== + Spin case 7 Alpha: 4 Beta: 2 + Number of excitations: 30116186 + CPU time [min]: 15972.409 Wall time [min]: 4895.729 + ====================================================================== + Spin case 8 Alpha: 5 Beta: 1 + Number of excitations: 5598164 + CPU time [min]: 16287.014 Wall time [min]: 4975.299 + ====================================================================== + Spin case 9 Alpha: 5 Beta: 1 + Number of excitations: 1033002 + CPU time [min]: 16342.418 Wall time [min]: 4989.691 + ====================================================================== + Spin case 10 Alpha: 3 Beta: 3 + Number of excitations: 37267728 + CPU time [min]: 17190.022 Wall time [min]: 5212.935 + ====================================================================== + Spin case 11 Alpha: 3 Beta: 3 + Number of excitations: 130028212 + CPU time [min]: 20349.798 Wall time [min]: 6015.219 + ====================================================================== + Spin case 12 Alpha: 3 Beta: 3 + Number of excitations: 43342032 + CPU time [min]: 21320.510 Wall time [min]: 6262.982 + ====================================================================== + Spin case 13 Alpha: 4 Beta: 2 + Number of excitations: 87065956 + CPU time [min]: 23090.865 Wall time [min]: 6732.108 + ====================================================================== + Spin case 14 Alpha: 4 Beta: 2 + Number of excitations: 125229744 + CPU time [min]: 26335.583 Wall time [min]: 7562.458 + ====================================================================== + Spin case 15 Alpha: 4 Beta: 2 + Number of excitations: 14520445 + CPU time [min]: 26674.928 Wall time [min]: 7653.351 + ====================================================================== + Spin case 16 Alpha: 5 Beta: 1 + Number of excitations: 11182028 + CPU time [min]: 27491.929 Wall time [min]: 7870.383 + ====================================================================== + Spin case 17 Alpha: 5 Beta: 1 + Number of excitations: 5600087 + CPU time [min]: 27850.496 Wall time [min]: 7960.457 + ====================================================================== + Spin case 18 Alpha: 3 Beta: 3 + Number of excitations: 10646912 + CPU time [min]: 28151.318 Wall time [min]: 8041.043 + ====================================================================== + Spin case 19 Alpha: 3 Beta: 3 + Number of excitations: 120396796 + CPU time [min]: 31715.295 Wall time [min]: 8943.948 + ====================================================================== + Spin case 20 Alpha: 3 Beta: 3 + Number of excitations: 130018324 +slurmstepd: error: *** JOB 26890641 ON gra803 CANCELLED AT 2024-11-18T21:31:26 DUE TO TIME LIMIT *** diff --git a/O/NR/CFOUR-MRCC/6z_fc_cfour-mrcc.txt b/O/NR/CFOUR-MRCC/FC/6z_fc_cfour-mrcc.txt similarity index 100% rename from O/NR/CFOUR-MRCC/6z_fc_cfour-mrcc.txt rename to O/NR/CFOUR-MRCC/FC/6z_fc_cfour-mrcc.txt diff --git a/O/NR/PySCF-MRCC/AE/aCV2Z/CC8/out.mrcc b/O/NR/PySCF-MRCC/AE/aCV2Z/CC8/out.mrcc new file mode 100644 index 0000000..3ef90e4 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV2Z/CC8/out.mrcc @@ -0,0 +1,2327 @@ +Starting run at: Sat Feb 15 10:16:13 EST 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-02-15 10:16:14 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVDZ-EMSL +iface=cfour +uncontract=off +calc=CC(8) +ccprog=mrcc +mem=40GB +core=corr +itol=18 +scftol=13 +cctol=5 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvdz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(8) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=5 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=40gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-02-15 10:16:15 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 142 + Number of diagrams in T^7 equations: 175 + Number of diagrams in T^8 equations: 215 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.4348E+13 + Probable CPU time per iteration step (hours): 243.48 + Required memory (Mbytes): 32997.5 + Number of intermediates: 300 + Number of intermediates to be stored: 110 + Length of intermediate file (Mbytes): 6090.5 + + ************************ 2025-02-15 10:16:37 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 8 ) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 40 + Number of 2 -fold excitations: 1589 + Number of 3 -fold excitations: 34912 + Number of 4 -fold excitations: 410424 + Number of 5 -fold excitations: 2512786 + Number of 6 -fold excitations: 7923136 + Number of 7 -fold excitations: 11977998 + Number of 8 -fold excitations: 6661314 + Total number of configurations: 29522200 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 3236.4 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 20382.1218 20382.1218 + Integer: 25.6304 + Total: 20407.7521 20407.7521 + + + ************************ 2025-02-15 10:16:43 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 9.1673E+06 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 38.2 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 1.0 + + ************************ 2025-02-15 10:16:58 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 40 + Number of 2 -fold excitations: 1589 + Total number of configurations: 1630 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 1.0 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 253 + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 11622 + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 21105 + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 1932 + Number of 3 -fold excitations: 34912 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 22.5773 22.5773 + Integer: 3.4763 + Total: 26.0536 26.0536 + + + ************************ 2025-02-15 10:16:59 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 22.6 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 40 + Number of 2-fold excitations: 1589 + Total number of determinants: 1630 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 1.0 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.658656685204 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 2.08938339 + CPU time [min]: 0.033 Wall time [min]: 0.019 + + Iteration 1 CC energy: -74.90621418 Energy decrease: 0.24755750 + ====================================================================== + Norm of residual vector: 0.27603607 + CPU time [min]: 0.036 Wall time [min]: 0.020 + + Iteration 2 CC energy: -74.94638887 Energy decrease: 0.04017468 + ====================================================================== + Norm of residual vector: 0.08525555 + CPU time [min]: 0.039 Wall time [min]: 0.020 + + Iteration 3 CC energy: -74.96472301 Energy decrease: 0.01833415 + ====================================================================== + Norm of residual vector: 0.02312707 + CPU time [min]: 0.043 Wall time [min]: 0.021 + + Iteration 4 CC energy: -74.96127129 Energy decrease: 0.00345172 + ====================================================================== + Norm of residual vector: 0.00936719 + CPU time [min]: 0.046 Wall time [min]: 0.022 + + Iteration 5 CC energy: -74.96392904 Energy decrease: 0.00265775 + ====================================================================== + Norm of residual vector: 0.00446414 + CPU time [min]: 0.049 Wall time [min]: 0.023 + + Iteration 6 CC energy: -74.96331664 Energy decrease: 0.00061240 + ====================================================================== + Norm of residual vector: 0.00164043 + CPU time [min]: 0.053 Wall time [min]: 0.024 + + Iteration 7 CC energy: -74.96329058 Energy decrease: 0.00002606 + ====================================================================== + Norm of residual vector: 0.00052377 + CPU time [min]: 0.056 Wall time [min]: 0.025 + + Iteration 8 CC energy: -74.96331568 Energy decrease: 0.00002510 + ====================================================================== + Norm of residual vector: 0.00016008 + CPU time [min]: 0.059 Wall time [min]: 0.025 + + Iteration 9 CC energy: -74.96332594 Energy decrease: 0.00001026 + ====================================================================== + Norm of residual vector: 0.00003803 + CPU time [min]: 0.063 Wall time [min]: 0.026 + + Iteration 10 CC energy: -74.96331947 Energy decrease: 0.00000647 + ====================================================================== + Norm of residual vector: 0.00001169 + CPU time [min]: 0.066 Wall time [min]: 0.027 + + Iteration 11 CC energy: -74.96332208 Energy decrease: 0.00000261 + ====================================================================== + Norm of residual vector: 0.00000334 + CPU time [min]: 0.069 Wall time [min]: 0.028 + + Iteration 12 CC energy: -74.96332171 Energy decrease: 0.00000037 + ====================================================================== + + Iteration has converged in 12 steps. + + Final results: + Total CCSD energy [au]: -74.963321710891 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 253 + CPU time [min]: 0.071 Wall time [min]: 0.028 + ====================================================================== + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 11622 + CPU time [min]: 0.074 Wall time [min]: 0.029 + ====================================================================== + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 21105 + CPU time [min]: 0.079 Wall time [min]: 0.030 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 1932 + CPU time [min]: 0.080 Wall time [min]: 0.031 + ====================================================================== + Number of 3-fold excitations: 34912 + + + CPU time [min]: 0.080 Wall time [min]: 0.031 + + Total CCSD[T] energy [au]: -74.965285234953 + Total CCSD(T) energy [au]: -74.964542898095 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.034696 2b -> 10b + 0.014315 2b -> 14b + -0.010344 2b -> 18b + -0.020411 2b -> 19b + -0.576553 3b -> 7b + -0.140218 3b -> 15b + 0.020730 2a -> 14a + 0.019753 2a -> 23a + 0.025788 3a -> 7a + -0.010579 4a -> 16a + -0.024584 5a -> 9a + -0.027584 5a -> 17a + -0.013681 2b 3b -> 4b 11b + 0.011301 2b 3b -> 8b 11b + -0.017826 2b 3b -> 5b 13b + 0.015051 2b 3b -> 15b 18b + -0.010963 2b 3b -> 5b 22b + -0.018570 2a 2b -> 18a 18b + -0.017169 3a 3b -> 10a 14b + -0.013520 3a 3b -> 18a 18b + -0.010373 3a 3b -> 10a 23b + -0.013811 3a 3b -> 19a 23b + -0.017206 3a 3b -> 13a 13b + -0.010180 3a 3b -> 13a 22b + -0.013778 3a 3b -> 22a 22b + -0.017220 3a 3b -> 11a 11b + -0.010449 3a 3b -> 11a 20b + -0.013835 3a 3b -> 20a 20b + -0.025230 3a 3b -> 7a 7b + -0.030657 3a 3b -> 15a 7b + -0.030291 3a 3b -> 7a 15b + -0.053473 3a 3b -> 15a 15b + -0.010850 2a 2b -> 16a 16b + 0.011643 2a 2b -> 9a 5b + 0.012092 2a 2b -> 17a 5b + 0.010435 3a 3b -> 9a 5b + -0.012301 5a 3b -> 14a 13b + -0.012282 5a 3b -> 12a 11b + -0.012219 5a 3b -> 13a 14b + 0.020514 5a 3b -> 7a 5b + 0.012471 5a 3b -> 15a 5b + -0.016941 5a 3b -> 9a 7b + -0.023710 5a 3b -> 17a 7b + -0.019937 5a 3b -> 9a 15b + -0.039201 5a 3b -> 17a 15b + -0.012226 4a 3b -> 12a 13b + 0.014202 4a 3b -> 7a 4b + -0.013514 4a 3b -> 7a 8b + -0.017004 4a 3b -> 8a 7b + -0.023345 4a 3b -> 16a 7b + -0.020271 4a 3b -> 8a 15b + -0.038869 4a 3b -> 16a 15b + -0.013327 2a 3b -> 6a 7b + -0.015308 2a 3b -> 18a 7b + -0.019078 2a 3b -> 6a 15b + -0.030266 2a 3b -> 18a 15b + -0.012380 3a 2b -> 18a 15b + -0.011982 2a 3b -> 13a 5b + -0.013139 2a 3b -> 22a 5b + -0.025860 3a 2b -> 13a 5b + -0.022186 3a 2b -> 22a 5b + -0.019973 3a 2b -> 11a 4b + -0.015814 3a 2b -> 20a 4b + 0.016461 3a 2b -> 11a 8b + 0.014800 3a 2b -> 20a 8b + -0.012973 2a 3b -> 15a 18b + -0.014358 3a 2b -> 15a 6b + -0.010198 3a 2b -> 7a 18b + -0.023309 3a 2b -> 15a 18b + 0.020113 4a 2b -> 10a 4b + 0.012212 4a 2b -> 14a 4b + 0.015820 4a 2b -> 19a 4b + -0.010280 4a 2b -> 6a 8b + -0.016652 4a 2b -> 10a 8b + -0.010041 4a 2b -> 14a 8b + -0.014771 4a 2b -> 19a 8b + -0.012417 4a 2b -> 18a 16b + -0.026931 4a 2b -> 12a 5b + -0.022902 4a 2b -> 21a 5b + -0.014287 4a 2b -> 16a 6b + -0.023267 4a 2b -> 16a 18b + 0.014669 5a 2b -> 6a 5b + -0.030837 5a 2b -> 14a 5b + 0.010021 5a 2b -> 18a 5b + -0.026269 5a 2b -> 23a 5b + -0.010710 5a 2b -> 18a 17b + -0.020768 5a 2b -> 12a 4b + -0.016468 5a 2b -> 21a 4b + 0.017155 5a 2b -> 12a 8b + 0.015351 5a 2b -> 21a 8b + -0.014478 5a 2b -> 17a 6b + -0.023491 5a 2b -> 17a 18b + -0.011239 4a 5a -> 12a 14a + 0.010983 4a 5a -> 9a 16a + -0.011345 4a 5a -> 8a 17a + -0.024016 4a 5a -> 16a 17a + -0.010873 4a 5a -> 21a 23a + -0.011863 3a 5a -> 13a 14a + 0.010536 3a 5a -> 9a 15a + -0.012040 3a 5a -> 7a 17a + -0.023267 3a 5a -> 15a 17a + -0.010892 3a 5a -> 22a 23a + -0.014094 3a 4a -> 10a 11a + 0.010724 3a 4a -> 8a 15a + -0.011856 3a 4a -> 7a 16a + -0.023035 3a 4a -> 15a 16a + -0.012627 3a 4a -> 19a 20a + 0.013121 2a 3a -> 15a 18a + 0.013403 2a 4a -> 16a 18a + 0.013555 2a 5a -> 17a 18a + + ************************ 2025-02-15 10:17:01 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 5.2767E+08 + Probable CPU time per iteration step (hours): 0.01 + Required memory (Mbytes): 38.2 + Number of intermediates: 82 + Number of intermediates to be stored: 31 + Length of intermediate file (Mbytes): 1.8 + + ************************ 2025-02-15 10:17:04 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 40 + Number of 2 -fold excitations: 1589 + Number of 3 -fold excitations: 34912 + Total number of configurations: 36542 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 1.7 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 27632 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 239487 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 138604 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 4701 + Number of 4 -fold excitations: 410424 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 41.5920 41.5920 + Integer: 4.5031 + Total: 46.0951 46.0951 + + + ************************ 2025-02-15 10:17:05 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 41.6 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 40 + Number of 2-fold excitations: 1589 + Number of 3-fold excitations: 34912 + Total number of determinants: 36542 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 1.7 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.658656685204 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.15606900 + CPU time [min]: 0.056 Wall time [min]: 0.022 + + Iteration 1 CC energy: -74.96332169 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.02424956 + CPU time [min]: 0.076 Wall time [min]: 0.027 + + Iteration 2 CC energy: -74.96582392 Energy decrease: 0.00250223 + ====================================================================== + Norm of residual vector: 0.00885822 + CPU time [min]: 0.096 Wall time [min]: 0.032 + + Iteration 3 CC energy: -74.96600017 Energy decrease: 0.00017624 + ====================================================================== + Norm of residual vector: 0.00341522 + CPU time [min]: 0.127 Wall time [min]: 0.041 + + Iteration 4 CC energy: -74.96619112 Energy decrease: 0.00019096 + ====================================================================== + Norm of residual vector: 0.00154552 + CPU time [min]: 0.148 Wall time [min]: 0.046 + + Iteration 5 CC energy: -74.96624560 Energy decrease: 0.00005447 + ====================================================================== + Norm of residual vector: 0.00067566 + CPU time [min]: 0.170 Wall time [min]: 0.052 + + Iteration 6 CC energy: -74.96628910 Energy decrease: 0.00004350 + ====================================================================== + Norm of residual vector: 0.00027955 + CPU time [min]: 0.192 Wall time [min]: 0.058 + + Iteration 7 CC energy: -74.96629156 Energy decrease: 0.00000246 + ====================================================================== + Norm of residual vector: 0.00011154 + CPU time [min]: 0.216 Wall time [min]: 0.064 + + Iteration 8 CC energy: -74.96629063 Energy decrease: 0.00000092 + ====================================================================== + Norm of residual vector: 0.00003684 + CPU time [min]: 0.240 Wall time [min]: 0.071 + + Iteration 9 CC energy: -74.96628851 Energy decrease: 0.00000213 + ====================================================================== + Norm of residual vector: 0.00001180 + CPU time [min]: 0.264 Wall time [min]: 0.077 + + Iteration 10 CC energy: -74.96628838 Energy decrease: 0.00000013 + ====================================================================== + Norm of residual vector: 0.00000382 + CPU time [min]: 0.286 Wall time [min]: 0.083 + + Iteration 11 CC energy: -74.96628838 Energy decrease: 4.4837E-09 + ====================================================================== + + Iteration has converged in 11 steps. + + Final results: + Total CCSDT energy [au]: -74.966288380193 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 27632 + CPU time [min]: 0.362 Wall time [min]: 0.102 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 239487 + CPU time [min]: 0.557 Wall time [min]: 0.151 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 138604 + CPU time [min]: 0.679 Wall time [min]: 0.182 + ====================================================================== + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 4701 + CPU time [min]: 0.690 Wall time [min]: 0.184 + ====================================================================== + Number of 4-fold excitations: 410424 + + T_2^+ contribution [au]: -0.000120611389 + T_3^+ contribution [au]: -0.000033760718 + T_1^+ * T_2^+ contribution [au]: -0.000031709452 + T_1^+ * contribution [au]: -0.000020829790 + T_2^+ * f_ai contribution [au]: -0.000007641525 + + CPU time [min]: 0.692 Wall time [min]: 0.185 + + Total CCSDT[Q] energy [au]: -74.966408991582 + Total CCSDT(Q)/A energy [au]: -74.966474461752 + Total CCSDT(Q)/B energy [au]: -74.966471223615 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.034700 2b -> 10b + 0.014310 2b -> 14b + -0.010598 2b -> 18b + -0.020457 2b -> 19b + -0.577831 3b -> 7b + -0.140900 3b -> 15b + 0.020790 2a -> 14a + 0.019787 2a -> 23a + 0.027009 3a -> 7a + -0.011081 4a -> 16a + -0.024656 5a -> 9a + -0.028107 5a -> 17a + -0.014298 2b 3b -> 4b 11b + 0.011640 2b 3b -> 8b 11b + -0.018540 2b 3b -> 5b 13b + -0.010132 2b 3b -> 6b 15b + 0.015224 2b 3b -> 15b 18b + -0.011042 2b 3b -> 5b 22b + -0.010106 2a 2b -> 18a 6b + -0.018685 2a 2b -> 18a 18b + -0.010204 3a 3b -> 6a 6b + -0.017743 3a 3b -> 10a 14b + -0.013643 3a 3b -> 18a 18b + -0.010399 3a 3b -> 10a 23b + -0.013851 3a 3b -> 19a 23b + -0.017752 3a 3b -> 13a 13b + -0.010130 3a 3b -> 13a 22b + -0.013799 3a 3b -> 22a 22b + -0.017741 3a 3b -> 11a 11b + -0.010396 3a 3b -> 11a 20b + -0.013849 3a 3b -> 20a 20b + -0.027451 3a 3b -> 7a 7b + -0.031369 3a 3b -> 15a 7b + -0.031128 3a 3b -> 7a 15b + -0.053760 3a 3b -> 15a 15b + -0.010993 2a 2b -> 16a 16b + 0.012287 2a 2b -> 9a 5b + 0.012332 2a 2b -> 17a 5b + 0.011154 3a 3b -> 9a 5b + -0.012778 5a 3b -> 14a 13b + -0.012744 5a 3b -> 12a 11b + -0.012748 5a 3b -> 13a 14b + 0.024131 5a 3b -> 7a 5b + 0.013093 5a 3b -> 15a 5b + -0.018466 5a 3b -> 9a 7b + -0.024383 5a 3b -> 17a 7b + -0.020366 5a 3b -> 9a 15b + -0.039472 5a 3b -> 17a 15b + -0.012737 4a 3b -> 12a 13b + 0.017280 4a 3b -> 7a 4b + -0.015947 4a 3b -> 7a 8b + -0.010159 4a 3b -> 15a 16b + -0.018640 4a 3b -> 8a 7b + -0.024047 4a 3b -> 16a 7b + -0.020768 4a 3b -> 8a 15b + -0.039142 4a 3b -> 16a 15b + -0.013990 2a 3b -> 6a 7b + -0.015395 2a 3b -> 18a 7b + -0.019273 2a 3b -> 6a 15b + -0.030289 2a 3b -> 18a 15b + -0.012421 3a 2b -> 18a 15b + -0.012326 2a 3b -> 13a 5b + -0.013389 2a 3b -> 22a 5b + -0.027111 3a 2b -> 13a 5b + -0.022275 3a 2b -> 22a 5b + -0.021075 3a 2b -> 11a 4b + -0.015872 3a 2b -> 20a 4b + 0.017141 3a 2b -> 11a 8b + 0.014857 3a 2b -> 20a 8b + -0.012989 2a 3b -> 15a 18b + -0.014934 3a 2b -> 15a 6b + -0.010617 3a 2b -> 7a 18b + -0.023564 3a 2b -> 15a 18b + 0.010091 4a 2b -> 6a 4b + 0.021084 4a 2b -> 10a 4b + 0.012806 4a 2b -> 14a 4b + 0.015871 4a 2b -> 19a 4b + -0.011013 4a 2b -> 6a 8b + -0.017242 4a 2b -> 10a 8b + -0.010391 4a 2b -> 14a 8b + -0.014823 4a 2b -> 19a 8b + -0.012580 4a 2b -> 18a 16b + -0.028058 4a 2b -> 12a 5b + -0.023007 4a 2b -> 21a 5b + -0.014871 4a 2b -> 16a 6b + -0.023521 4a 2b -> 16a 18b + 0.015670 5a 2b -> 6a 5b + -0.032066 5a 2b -> 14a 5b + 0.010101 5a 2b -> 18a 5b + -0.026394 5a 2b -> 23a 5b + -0.010891 5a 2b -> 18a 17b + -0.021728 5a 2b -> 12a 4b + -0.016545 5a 2b -> 21a 4b + 0.017728 5a 2b -> 12a 8b + 0.015422 5a 2b -> 21a 8b + -0.015045 5a 2b -> 17a 6b + -0.023736 5a 2b -> 17a 18b + -0.011945 4a 5a -> 12a 14a + 0.011682 4a 5a -> 9a 16a + -0.012077 4a 5a -> 8a 17a + -0.024454 4a 5a -> 16a 17a + -0.010893 4a 5a -> 21a 23a + -0.012778 3a 5a -> 13a 14a + 0.011290 3a 5a -> 9a 15a + -0.013155 3a 5a -> 7a 17a + -0.023745 3a 5a -> 15a 17a + -0.010898 3a 5a -> 22a 23a + -0.015168 3a 4a -> 10a 11a + 0.011522 3a 4a -> 8a 15a + -0.012978 3a 4a -> 7a 16a + -0.023533 3a 4a -> 15a 16a + -0.012616 3a 4a -> 19a 20a + 0.013165 2a 3a -> 15a 18a + 0.013480 2a 4a -> 16a 18a + 0.013618 2a 5a -> 17a 18a + + ************************ 2025-02-15 10:17:17 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 77 + Number of diagrams in T^5 equations: 8 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 1.5324E+10 + Probable CPU time per iteration step (hours): 0.15 + Required memory (Mbytes): 73.2 + Number of intermediates: 121 + Number of intermediates to be stored: 51 + Length of intermediate file (Mbytes): 32.5 + + ************************ 2025-02-15 10:17:20 ************************* + Executing xmrcc... + + ********************************************************************** + CC(4)(5) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 40 + Number of 2 -fold excitations: 1589 + Number of 3 -fold excitations: 34912 + Number of 4 -fold excitations: 410424 + Total number of configurations: 446966 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 21.6 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 584199 + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 1593740 + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 331472 + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 3375 + Number of 5 -fold excitations: 2512786 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 58.9404 58.9404 + Integer: 7.6267 + Total: 66.5672 66.5672 + + + ************************ 2025-02-15 10:17:22 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ(P) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 58.9 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 40 + Number of 2-fold excitations: 1589 + Number of 3-fold excitations: 34912 + Number of 4-fold excitations: 410424 + Total number of determinants: 446966 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 21.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.658656685204 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.02542914 + CPU time [min]: 0.395 Wall time [min]: 0.132 + + Iteration 1 CC energy: -74.96628839 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00492259 + CPU time [min]: 0.741 Wall time [min]: 0.221 + + Iteration 2 CC energy: -74.96631794 Energy decrease: 0.00002955 + ====================================================================== + Norm of residual vector: 0.00168673 + CPU time [min]: 1.081 Wall time [min]: 0.306 + + Iteration 3 CC energy: -74.96640892 Energy decrease: 0.00009098 + ====================================================================== + Norm of residual vector: 0.00059537 + CPU time [min]: 1.423 Wall time [min]: 0.393 + + Iteration 4 CC energy: -74.96642976 Energy decrease: 0.00002084 + ====================================================================== + Norm of residual vector: 0.00018593 + CPU time [min]: 1.765 Wall time [min]: 0.480 + + Iteration 5 CC energy: -74.96643838 Energy decrease: 0.00000862 + ====================================================================== + Norm of residual vector: 0.00006630 + CPU time [min]: 2.105 Wall time [min]: 0.565 + + Iteration 6 CC energy: -74.96643974 Energy decrease: 0.00000136 + ====================================================================== + Norm of residual vector: 0.00002583 + CPU time [min]: 2.449 Wall time [min]: 0.652 + + Iteration 7 CC energy: -74.96644104 Energy decrease: 0.00000129 + ====================================================================== + Norm of residual vector: 0.00001253 + CPU time [min]: 2.797 Wall time [min]: 0.740 + + Iteration 8 CC energy: -74.96644106 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00000597 + CPU time [min]: 3.151 Wall time [min]: 0.829 + + Iteration 9 CC energy: -74.96644122 Energy decrease: 0.00000016 + ====================================================================== + + Iteration has converged in 9 steps. + + Final results: + Total CCSDTQ energy [au]: -74.966441220417 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 584199 + CPU time [min]: 4.854 Wall time [min]: 1.283 + ====================================================================== + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 1593740 + CPU time [min]: 7.258 Wall time [min]: 1.936 + ====================================================================== + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 331472 + CPU time [min]: 8.039 Wall time [min]: 2.138 + ====================================================================== + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 3375 + CPU time [min]: 8.072 Wall time [min]: 2.146 + ====================================================================== + Number of 5-fold excitations: 2512786 + + T_3^+ contribution [au]: -0.000001135388 + T_1^+ * T_2^+ contribution [au]: -0.000002429936 + T_1^+ * contribution [au]: -0.000001715518 + T_2^+ * f_ai contribution [au]: -0.000000763850 + T_2^+ contribution [au]: -0.000001238367 + + CPU time [min]: 8.086 Wall time [min]: 2.150 + + Total CCSDTQ[P] energy [au]: -74.966446024107 + Total CCSDTQ(P)/A energy [au]: -74.966446024107 + Total CCSDTQ(P)/B energy [au]: -74.966446073540 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.034700 2b -> 10b + 0.014310 2b -> 14b + -0.010604 2b -> 18b + -0.020456 2b -> 19b + -0.577997 3b -> 7b + -0.140937 3b -> 15b + 0.020792 2a -> 14a + 0.019787 2a -> 23a + 0.026932 3a -> 7a + -0.011076 4a -> 16a + -0.024728 5a -> 9a + -0.028104 5a -> 17a + -0.014310 2b 3b -> 4b 11b + 0.011651 2b 3b -> 8b 11b + -0.018559 2b 3b -> 5b 13b + -0.010138 2b 3b -> 6b 15b + 0.015255 2b 3b -> 15b 18b + -0.011051 2b 3b -> 5b 22b + -0.010105 2a 2b -> 18a 6b + -0.018698 2a 2b -> 18a 18b + -0.010197 3a 3b -> 6a 6b + -0.017744 3a 3b -> 10a 14b + -0.013647 3a 3b -> 18a 18b + -0.010406 3a 3b -> 10a 23b + -0.013856 3a 3b -> 19a 23b + -0.017756 3a 3b -> 13a 13b + -0.010140 3a 3b -> 13a 22b + -0.013805 3a 3b -> 22a 22b + -0.017744 3a 3b -> 11a 11b + -0.010406 3a 3b -> 11a 20b + -0.013856 3a 3b -> 20a 20b + -0.027472 3a 3b -> 7a 7b + -0.031410 3a 3b -> 15a 7b + -0.031149 3a 3b -> 7a 15b + -0.053852 3a 3b -> 15a 15b + -0.010998 2a 2b -> 16a 16b + 0.012292 2a 2b -> 9a 5b + 0.012347 2a 2b -> 17a 5b + 0.011168 3a 3b -> 9a 5b + -0.012779 5a 3b -> 14a 13b + -0.012745 5a 3b -> 12a 11b + -0.012745 5a 3b -> 13a 14b + 0.024204 5a 3b -> 7a 5b + 0.013125 5a 3b -> 15a 5b + -0.018483 5a 3b -> 9a 7b + -0.024414 5a 3b -> 17a 7b + -0.020383 5a 3b -> 9a 15b + -0.039548 5a 3b -> 17a 15b + -0.012740 4a 3b -> 12a 13b + 0.017357 4a 3b -> 7a 4b + -0.015999 4a 3b -> 7a 8b + -0.010171 4a 3b -> 15a 16b + -0.018665 4a 3b -> 8a 7b + -0.024078 4a 3b -> 16a 7b + -0.020786 4a 3b -> 8a 15b + -0.039217 4a 3b -> 16a 15b + -0.013995 2a 3b -> 6a 7b + -0.015405 2a 3b -> 18a 7b + -0.019288 2a 3b -> 6a 15b + -0.030332 2a 3b -> 18a 15b + -0.012426 3a 2b -> 18a 15b + -0.012344 2a 3b -> 13a 5b + -0.013395 2a 3b -> 22a 5b + -0.027139 3a 2b -> 13a 5b + -0.022285 3a 2b -> 22a 5b + -0.021097 3a 2b -> 11a 4b + -0.015879 3a 2b -> 20a 4b + 0.017156 3a 2b -> 11a 8b + 0.014864 3a 2b -> 20a 8b + -0.012996 2a 3b -> 15a 18b + -0.014942 3a 2b -> 15a 6b + -0.010620 3a 2b -> 7a 18b + -0.023589 3a 2b -> 15a 18b + 0.010118 4a 2b -> 6a 4b + 0.021097 4a 2b -> 10a 4b + 0.012812 4a 2b -> 14a 4b + 0.015879 4a 2b -> 19a 4b + -0.011034 4a 2b -> 6a 8b + -0.017253 4a 2b -> 10a 8b + -0.010397 4a 2b -> 14a 8b + -0.014831 4a 2b -> 19a 8b + -0.012588 4a 2b -> 18a 16b + -0.028075 4a 2b -> 12a 5b + -0.023019 4a 2b -> 21a 5b + -0.014878 4a 2b -> 16a 6b + -0.023544 4a 2b -> 16a 18b + 0.015702 5a 2b -> 6a 5b + -0.032085 5a 2b -> 14a 5b + 0.010122 5a 2b -> 18a 5b + -0.026409 5a 2b -> 23a 5b + -0.010895 5a 2b -> 18a 17b + -0.021739 5a 2b -> 12a 4b + -0.016553 5a 2b -> 21a 4b + 0.017738 5a 2b -> 12a 8b + 0.015431 5a 2b -> 21a 8b + -0.015051 5a 2b -> 17a 6b + -0.023760 5a 2b -> 17a 18b + -0.011957 4a 5a -> 12a 14a + 0.011702 4a 5a -> 9a 16a + -0.012098 4a 5a -> 8a 17a + -0.024501 4a 5a -> 16a 17a + -0.010899 4a 5a -> 21a 23a + -0.012795 3a 5a -> 13a 14a + 0.011312 3a 5a -> 9a 15a + -0.013185 3a 5a -> 7a 17a + -0.023788 3a 5a -> 15a 17a + -0.010903 3a 5a -> 22a 23a + -0.015185 3a 4a -> 10a 11a + 0.011546 3a 4a -> 8a 15a + -0.013010 3a 4a -> 7a 16a + -0.023574 3a 4a -> 15a 16a + -0.012621 3a 4a -> 19a 20a + 0.013185 2a 3a -> 15a 18a + 0.013499 2a 4a -> 16a 18a + 0.013638 2a 5a -> 17a 18a + + ************************ 2025-02-15 10:19:31 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.0659E+11 + Probable CPU time per iteration step (hours): 2.07 + Required memory (Mbytes): 325.9 + Number of intermediates: 166 + Number of intermediates to be stored: 69 + Length of intermediate file (Mbytes): 356.5 + + ************************ 2025-02-15 10:19:32 ************************* + Executing xmrcc... + + ********************************************************************** + CC(5)(6) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 40 + Number of 2 -fold excitations: 1589 + Number of 3 -fold excitations: 34912 + Number of 4 -fold excitations: 410424 + Number of 5 -fold excitations: 2512786 + Total number of configurations: 2959752 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 207.2 + + ====================================================================== + + Spin case 1 Alpha: 3 Beta: 3 + Number of excitations: 3896244 + Spin case 2 Alpha: 4 Beta: 2 + Number of excitations: 3788650 + Spin case 3 Alpha: 5 Beta: 1 + Number of excitations: 238242 + Number of 6 -fold excitations: 7923136 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 284.5126 284.5126 + Integer: 24.9615 + Total: 309.4741 309.4741 + + + ************************ 2025-02-15 10:19:35 ************************* + Executing mrcc... + + ********************************************************************** + CC(5)(6) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 284.5 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 40 + Number of 2-fold excitations: 1589 + Number of 3-fold excitations: 34912 + Number of 4-fold excitations: 410424 + Number of 5-fold excitations: 2512786 + Total number of determinants: 2959752 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 207.2 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.658656685204 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00483465 + CPU time [min]: 2.780 Wall time [min]: 0.740 + + Iteration 1 CC energy: -74.96644118 Energy decrease: 0.00000004 + ====================================================================== + Norm of residual vector: 0.00097510 + CPU time [min]: 5.533 Wall time [min]: 1.459 + + Iteration 2 CC energy: -74.96644118 Energy decrease: 4.1526E-09 + ====================================================================== + Norm of residual vector: 0.00033738 + CPU time [min]: 8.292 Wall time [min]: 2.157 + + Iteration 3 CC energy: -74.96644173 Energy decrease: 0.00000055 + ====================================================================== + Norm of residual vector: 0.00009235 + CPU time [min]: 11.072 Wall time [min]: 2.867 + + Iteration 4 CC energy: -74.96644491 Energy decrease: 0.00000318 + ====================================================================== + Norm of residual vector: 0.00002937 + CPU time [min]: 13.911 Wall time [min]: 3.607 + + Iteration 5 CC energy: -74.96644563 Energy decrease: 0.00000072 + ====================================================================== + Norm of residual vector: 0.00000914 + CPU time [min]: 16.722 Wall time [min]: 4.318 + + Iteration 6 CC energy: -74.96644587 Energy decrease: 0.00000024 + ====================================================================== + + Iteration has converged in 6 steps. + + Final results: + Total CCSDTQP energy [au]: -74.966445874460 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 3 Beta: 3 + Number of excitations: 3896244 + CPU time [min]: 49.142 Wall time [min]: 12.985 + ====================================================================== + Spin case 2 Alpha: 4 Beta: 2 + Number of excitations: 3788650 + CPU time [min]: 73.338 Wall time [min]: 19.562 + ====================================================================== + Spin case 3 Alpha: 5 Beta: 1 + Number of excitations: 238242 + CPU time [min]: 78.591 Wall time [min]: 21.042 + ====================================================================== + Number of 6-fold excitations: 7923136 + + T_2^+ contribution [au]: 0.000000006100 + T_2^+ contribution [au]: -0.000000007702 + T_3^+ contribution [au]: -0.000000008732 + T_1^+ * T_2^+ contribution [au]: -0.000000022560 + T_1^+ * contribution [au]: -0.000000016751 + T_2^+ * f_ai contribution [au]: -0.000000006806 + + CPU time [min]: 78.906 Wall time [min]: 21.121 + + Total CC(5)[6] energy [au]: -74.966445868360 + Total CC(5)(6)/A energy [au]: -74.966445907354 + Total CC(5)(6)/B energy [au]: -74.966445908352 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.034700 2b -> 10b + 0.014310 2b -> 14b + -0.010605 2b -> 18b + -0.020456 2b -> 19b + -0.578005 3b -> 7b + -0.140940 3b -> 15b + 0.020792 2a -> 14a + 0.019787 2a -> 23a + 0.026925 3a -> 7a + -0.011078 4a -> 16a + -0.024734 5a -> 9a + -0.028106 5a -> 17a + -0.014310 2b 3b -> 4b 11b + 0.011651 2b 3b -> 8b 11b + -0.018559 2b 3b -> 5b 13b + -0.010139 2b 3b -> 6b 15b + 0.015255 2b 3b -> 15b 18b + -0.011051 2b 3b -> 5b 22b + -0.010106 2a 2b -> 18a 6b + -0.018698 2a 2b -> 18a 18b + -0.010195 3a 3b -> 6a 6b + -0.017744 3a 3b -> 10a 14b + -0.013648 3a 3b -> 18a 18b + -0.010406 3a 3b -> 10a 23b + -0.013856 3a 3b -> 19a 23b + -0.017756 3a 3b -> 13a 13b + -0.010140 3a 3b -> 13a 22b + -0.013805 3a 3b -> 22a 22b + -0.017744 3a 3b -> 11a 11b + -0.010406 3a 3b -> 11a 20b + -0.013856 3a 3b -> 20a 20b + -0.027470 3a 3b -> 7a 7b + -0.031411 3a 3b -> 15a 7b + -0.031149 3a 3b -> 7a 15b + -0.053853 3a 3b -> 15a 15b + -0.010999 2a 2b -> 16a 16b + 0.012291 2a 2b -> 9a 5b + 0.012347 2a 2b -> 17a 5b + 0.011167 3a 3b -> 9a 5b + -0.012779 5a 3b -> 14a 13b + -0.012744 5a 3b -> 12a 11b + -0.012744 5a 3b -> 13a 14b + 0.024205 5a 3b -> 7a 5b + 0.013126 5a 3b -> 15a 5b + -0.018481 5a 3b -> 9a 7b + -0.024415 5a 3b -> 17a 7b + -0.020383 5a 3b -> 9a 15b + -0.039549 5a 3b -> 17a 15b + -0.012739 4a 3b -> 12a 13b + 0.017358 4a 3b -> 7a 4b + -0.016000 4a 3b -> 7a 8b + -0.010171 4a 3b -> 15a 16b + -0.018663 4a 3b -> 8a 7b + -0.024079 4a 3b -> 16a 7b + -0.020786 4a 3b -> 8a 15b + -0.039219 4a 3b -> 16a 15b + -0.013993 2a 3b -> 6a 7b + -0.015405 2a 3b -> 18a 7b + -0.019289 2a 3b -> 6a 15b + -0.030332 2a 3b -> 18a 15b + -0.012426 3a 2b -> 18a 15b + -0.012345 2a 3b -> 13a 5b + -0.013395 2a 3b -> 22a 5b + -0.027139 3a 2b -> 13a 5b + -0.022285 3a 2b -> 22a 5b + -0.021097 3a 2b -> 11a 4b + -0.015879 3a 2b -> 20a 4b + 0.017156 3a 2b -> 11a 8b + 0.014864 3a 2b -> 20a 8b + -0.012996 2a 3b -> 15a 18b + -0.014943 3a 2b -> 15a 6b + -0.010621 3a 2b -> 7a 18b + -0.023590 3a 2b -> 15a 18b + 0.010118 4a 2b -> 6a 4b + 0.021097 4a 2b -> 10a 4b + 0.012812 4a 2b -> 14a 4b + 0.015879 4a 2b -> 19a 4b + -0.011034 4a 2b -> 6a 8b + -0.017254 4a 2b -> 10a 8b + -0.010397 4a 2b -> 14a 8b + -0.014831 4a 2b -> 19a 8b + -0.012588 4a 2b -> 18a 16b + -0.028075 4a 2b -> 12a 5b + -0.023019 4a 2b -> 21a 5b + -0.014879 4a 2b -> 16a 6b + -0.023545 4a 2b -> 16a 18b + 0.015703 5a 2b -> 6a 5b + -0.032085 5a 2b -> 14a 5b + 0.010123 5a 2b -> 18a 5b + -0.026409 5a 2b -> 23a 5b + -0.010895 5a 2b -> 18a 17b + -0.021739 5a 2b -> 12a 4b + -0.016553 5a 2b -> 21a 4b + 0.017738 5a 2b -> 12a 8b + 0.015431 5a 2b -> 21a 8b + -0.015052 5a 2b -> 17a 6b + -0.023761 5a 2b -> 17a 18b + -0.011957 4a 5a -> 12a 14a + 0.011703 4a 5a -> 9a 16a + -0.012099 4a 5a -> 8a 17a + -0.024503 4a 5a -> 16a 17a + -0.010899 4a 5a -> 21a 23a + -0.012794 3a 5a -> 13a 14a + 0.011313 3a 5a -> 9a 15a + -0.013186 3a 5a -> 7a 17a + -0.023790 3a 5a -> 15a 17a + -0.010903 3a 5a -> 22a 23a + -0.015185 3a 4a -> 10a 11a + 0.011547 3a 4a -> 8a 15a + -0.013012 3a 4a -> 7a 16a + -0.023576 3a 4a -> 15a 16a + -0.012621 3a 4a -> 19a 20a + 0.013185 2a 3a -> 15a 18a + 0.013500 2a 4a -> 16a 18a + 0.013639 2a 5a -> 17a 18a + + ************************ 2025-02-15 10:40:42 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 138 + Number of diagrams in T^7 equations: 20 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.5754E+12 + Probable CPU time per iteration step (hours): 25.75 + Required memory (Mbytes): 410.1 + Number of intermediates: 219 + Number of intermediates to be stored: 91 + Length of intermediate file (Mbytes): 1317.8 + + ************************ 2025-02-15 10:40:45 ************************* + Executing xmrcc... + + ********************************************************************** + CC(6)(7) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 40 + Number of 2 -fold excitations: 1589 + Number of 3 -fold excitations: 34912 + Number of 4 -fold excitations: 410424 + Number of 5 -fold excitations: 2512786 + Number of 6 -fold excitations: 7923136 + Total number of configurations: 10882888 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 728.4 + + ====================================================================== + + Spin case 1 Alpha: 4 Beta: 3 + Number of excitations: 9251022 + Spin case 2 Alpha: 5 Beta: 2 + Number of excitations: 2726976 + Number of 7 -fold excitations: 11977998 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 655.5065 655.5065 + Integer: 25.3297 + Total: 680.8362 680.8362 + + + ************************ 2025-02-15 10:40:48 ************************* + Executing mrcc... + + ********************************************************************** + CC(6)(7) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 655.5 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 40 + Number of 2-fold excitations: 1589 + Number of 3-fold excitations: 34912 + Number of 4-fold excitations: 410424 + Number of 5-fold excitations: 2512786 + Number of 6-fold excitations: 7923136 + Total number of determinants: 10882888 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 728.4 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.658656685204 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00074372 + CPU time [min]: 20.527 Wall time [min]: 6.140 + + Iteration 1 CC energy: -74.96644585 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00013969 + CPU time [min]: 41.003 Wall time [min]: 12.191 + + Iteration 2 CC energy: -74.96644587 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00004774 + CPU time [min]: 61.648 Wall time [min]: 18.284 + + Iteration 3 CC energy: -74.96644586 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00001264 + CPU time [min]: 82.977 Wall time [min]: 24.365 + + Iteration 4 CC energy: -74.96644585 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000311 + CPU time [min]: 104.521 Wall time [min]: 30.760 + + Iteration 5 CC energy: -74.96644591 Energy decrease: 0.00000006 + ====================================================================== + + Iteration has converged in 5 steps. + + Final results: + Total CC(6) energy [au]: -74.966445908946 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 4 Beta: 3 + Number of excitations: 9251022 + CPU time [min]: 410.476 Wall time [min]: 120.189 + ====================================================================== + Spin case 2 Alpha: 5 Beta: 2 + Number of excitations: 2726976 + CPU time [min]: 549.126 Wall time [min]: 157.685 + ====================================================================== + Number of 7-fold excitations: 11977998 + + T_3^+ contribution [au]: -0.000000000021 + T_1^+ * T_2^+ contribution [au]: -0.000000000020 + T_1^+ * contribution [au]: -0.000000000015 + T_2^+ * f_ai contribution [au]: -0.000000000006 + T_2^+ contribution [au]: 0.000000000024 + T_2^+ contribution [au]: -0.000000000020 + + CPU time [min]: 549.720 Wall time [min]: 157.922 + + Total CC(6)[7] energy [au]: -74.966445908982 + Total CC(6)(7)/A energy [au]: -74.966445908982 + Total CC(6)(7)/B energy [au]: -74.966445908984 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.034700 2b -> 10b + 0.014310 2b -> 14b + -0.010605 2b -> 18b + -0.020456 2b -> 19b + -0.578006 3b -> 7b + -0.140940 3b -> 15b + 0.020792 2a -> 14a + 0.019787 2a -> 23a + 0.026925 3a -> 7a + -0.011078 4a -> 16a + -0.024734 5a -> 9a + -0.028106 5a -> 17a + -0.014310 2b 3b -> 4b 11b + 0.011651 2b 3b -> 8b 11b + -0.018559 2b 3b -> 5b 13b + -0.010139 2b 3b -> 6b 15b + 0.015255 2b 3b -> 15b 18b + -0.011051 2b 3b -> 5b 22b + -0.010106 2a 2b -> 18a 6b + -0.018698 2a 2b -> 18a 18b + -0.010195 3a 3b -> 6a 6b + -0.017744 3a 3b -> 10a 14b + -0.013648 3a 3b -> 18a 18b + -0.010406 3a 3b -> 10a 23b + -0.013856 3a 3b -> 19a 23b + -0.017756 3a 3b -> 13a 13b + -0.010140 3a 3b -> 13a 22b + -0.013805 3a 3b -> 22a 22b + -0.017744 3a 3b -> 11a 11b + -0.010406 3a 3b -> 11a 20b + -0.013856 3a 3b -> 20a 20b + -0.027469 3a 3b -> 7a 7b + -0.031411 3a 3b -> 15a 7b + -0.031149 3a 3b -> 7a 15b + -0.053853 3a 3b -> 15a 15b + -0.010999 2a 2b -> 16a 16b + 0.012291 2a 2b -> 9a 5b + 0.012347 2a 2b -> 17a 5b + 0.011167 3a 3b -> 9a 5b + -0.012779 5a 3b -> 14a 13b + -0.012744 5a 3b -> 12a 11b + -0.012744 5a 3b -> 13a 14b + 0.024205 5a 3b -> 7a 5b + 0.013126 5a 3b -> 15a 5b + -0.018481 5a 3b -> 9a 7b + -0.024415 5a 3b -> 17a 7b + -0.020383 5a 3b -> 9a 15b + -0.039549 5a 3b -> 17a 15b + -0.012739 4a 3b -> 12a 13b + 0.017358 4a 3b -> 7a 4b + -0.016001 4a 3b -> 7a 8b + -0.010171 4a 3b -> 15a 16b + -0.018663 4a 3b -> 8a 7b + -0.024079 4a 3b -> 16a 7b + -0.020786 4a 3b -> 8a 15b + -0.039219 4a 3b -> 16a 15b + -0.013993 2a 3b -> 6a 7b + -0.015405 2a 3b -> 18a 7b + -0.019289 2a 3b -> 6a 15b + -0.030332 2a 3b -> 18a 15b + -0.012426 3a 2b -> 18a 15b + -0.012345 2a 3b -> 13a 5b + -0.013395 2a 3b -> 22a 5b + -0.027139 3a 2b -> 13a 5b + -0.022285 3a 2b -> 22a 5b + -0.021097 3a 2b -> 11a 4b + -0.015879 3a 2b -> 20a 4b + 0.017156 3a 2b -> 11a 8b + 0.014864 3a 2b -> 20a 8b + -0.012996 2a 3b -> 15a 18b + -0.014943 3a 2b -> 15a 6b + -0.010621 3a 2b -> 7a 18b + -0.023590 3a 2b -> 15a 18b + 0.010119 4a 2b -> 6a 4b + 0.021097 4a 2b -> 10a 4b + 0.012812 4a 2b -> 14a 4b + 0.015879 4a 2b -> 19a 4b + -0.011035 4a 2b -> 6a 8b + -0.017254 4a 2b -> 10a 8b + -0.010397 4a 2b -> 14a 8b + -0.014831 4a 2b -> 19a 8b + -0.012588 4a 2b -> 18a 16b + -0.028075 4a 2b -> 12a 5b + -0.023019 4a 2b -> 21a 5b + -0.014879 4a 2b -> 16a 6b + -0.023545 4a 2b -> 16a 18b + 0.015703 5a 2b -> 6a 5b + -0.032085 5a 2b -> 14a 5b + 0.010123 5a 2b -> 18a 5b + -0.026409 5a 2b -> 23a 5b + -0.010895 5a 2b -> 18a 17b + -0.021739 5a 2b -> 12a 4b + -0.016553 5a 2b -> 21a 4b + 0.017738 5a 2b -> 12a 8b + 0.015431 5a 2b -> 21a 8b + -0.015052 5a 2b -> 17a 6b + -0.023761 5a 2b -> 17a 18b + -0.011957 4a 5a -> 12a 14a + 0.011703 4a 5a -> 9a 16a + -0.012099 4a 5a -> 8a 17a + -0.024503 4a 5a -> 16a 17a + -0.010899 4a 5a -> 21a 23a + -0.012794 3a 5a -> 13a 14a + 0.011313 3a 5a -> 9a 15a + -0.013186 3a 5a -> 7a 17a + -0.023790 3a 5a -> 15a 17a + -0.010903 3a 5a -> 22a 23a + -0.015185 3a 4a -> 10a 11a + 0.011547 3a 4a -> 8a 15a + -0.013012 3a 4a -> 7a 16a + -0.023576 3a 4a -> 15a 16a + -0.012621 3a 4a -> 19a 20a + 0.013185 2a 3a -> 15a 18a + 0.013500 2a 4a -> 16a 18a + 0.013639 2a 5a -> 17a 18a + + ************************ 2025-02-15 13:18:45 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 142 + Number of diagrams in T^7 equations: 172 + Number of diagrams in T^8 equations: 30 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 1.0492E+13 + Probable CPU time per iteration step (hours): 104.92 + Required memory (Mbytes): 2234.5 + Number of intermediates: 275 + Number of intermediates to be stored: 113 + Length of intermediate file (Mbytes): 5088.1 + + ************************ 2025-02-15 13:18:50 ************************* + Executing xmrcc... + + ********************************************************************** + CC(7)(8) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 40 + Number of 2 -fold excitations: 1589 + Number of 3 -fold excitations: 34912 + Number of 4 -fold excitations: 410424 + Number of 5 -fold excitations: 2512786 + Number of 6 -fold excitations: 7923136 + Number of 7 -fold excitations: 11977998 + Total number of configurations: 22860886 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 2674.2 + + ====================================================================== + + Spin case 1 Alpha: 5 Beta: 3 + Number of excitations: 6661314 + Number of 8 -fold excitations: 6661314 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 2249.1319 2249.1319 + Integer: 25.5619 + Total: 2274.6937 2274.6937 + + + ************************ 2025-02-15 13:18:55 ************************* + Executing mrcc... + + ********************************************************************** + CC(7)(8) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 2249.1 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 40 + Number of 2-fold excitations: 1589 + Number of 3-fold excitations: 34912 + Number of 4-fold excitations: 410424 + Number of 5-fold excitations: 2512786 + Number of 6-fold excitations: 7923136 + Number of 7-fold excitations: 11977998 + Total number of determinants: 22860886 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 2674.2 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.658656685204 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00005294 + CPU time [min]: 69.844 Wall time [min]: 19.569 + + Iteration 1 CC energy: -74.96644592 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000354 + CPU time [min]: 137.259 Wall time [min]: 38.454 + + Iteration 2 CC energy: -74.96644592 Energy decrease: 0.00000001 + ====================================================================== + + Iteration has converged in 2 steps. + + Final results: + Total CC(7) energy [au]: -74.966445921993 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 5 Beta: 3 + Number of excitations: 6661314 + CPU time [min]: 1790.283 Wall time [min]: 469.197 + ====================================================================== + Number of 8-fold excitations: 6661314 + + T_2^+ contribution [au]: -0.000000000000 + T_2^+ contribution [au]: -0.000000000000 + T_2^+ contribution [au]: -0.000000000000 + T_3^+ contribution [au]: -0.000000000000 + T_1^+ * T_2^+ contribution [au]: -0.000000000000 + T_1^+ * contribution [au]: -0.000000000000 + T_2^+ * f_ai contribution [au]: -0.000000000000 + + CPU time [min]: 1794.593 Wall time [min]: 470.974 + + Total CC(7)[8] energy [au]: -74.966445921993 + Total CC(7)(8)/A energy [au]: -74.966445921993 + Total CC(7)(8)/B energy [au]: -74.966445921993 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.034700 2b -> 10b + 0.014310 2b -> 14b + -0.010605 2b -> 18b + -0.020456 2b -> 19b + -0.578006 3b -> 7b + -0.140940 3b -> 15b + 0.020792 2a -> 14a + 0.019787 2a -> 23a + 0.026925 3a -> 7a + -0.011078 4a -> 16a + -0.024734 5a -> 9a + -0.028106 5a -> 17a + -0.014310 2b 3b -> 4b 11b + 0.011651 2b 3b -> 8b 11b + -0.018559 2b 3b -> 5b 13b + -0.010139 2b 3b -> 6b 15b + 0.015255 2b 3b -> 15b 18b + -0.011051 2b 3b -> 5b 22b + -0.010106 2a 2b -> 18a 6b + -0.018698 2a 2b -> 18a 18b + -0.010195 3a 3b -> 6a 6b + -0.017744 3a 3b -> 10a 14b + -0.013648 3a 3b -> 18a 18b + -0.010406 3a 3b -> 10a 23b + -0.013856 3a 3b -> 19a 23b + -0.017756 3a 3b -> 13a 13b + -0.010140 3a 3b -> 13a 22b + -0.013805 3a 3b -> 22a 22b + -0.017744 3a 3b -> 11a 11b + -0.010406 3a 3b -> 11a 20b + -0.013856 3a 3b -> 20a 20b + -0.027469 3a 3b -> 7a 7b + -0.031411 3a 3b -> 15a 7b + -0.031149 3a 3b -> 7a 15b + -0.053853 3a 3b -> 15a 15b + -0.010999 2a 2b -> 16a 16b + 0.012291 2a 2b -> 9a 5b + 0.012347 2a 2b -> 17a 5b + 0.011167 3a 3b -> 9a 5b + -0.012779 5a 3b -> 14a 13b + -0.012744 5a 3b -> 12a 11b + -0.012744 5a 3b -> 13a 14b + 0.024206 5a 3b -> 7a 5b + 0.013126 5a 3b -> 15a 5b + -0.018481 5a 3b -> 9a 7b + -0.024415 5a 3b -> 17a 7b + -0.020383 5a 3b -> 9a 15b + -0.039549 5a 3b -> 17a 15b + -0.012739 4a 3b -> 12a 13b + 0.017359 4a 3b -> 7a 4b + -0.016001 4a 3b -> 7a 8b + -0.010171 4a 3b -> 15a 16b + -0.018663 4a 3b -> 8a 7b + -0.024079 4a 3b -> 16a 7b + -0.020786 4a 3b -> 8a 15b + -0.039219 4a 3b -> 16a 15b + -0.013993 2a 3b -> 6a 7b + -0.015405 2a 3b -> 18a 7b + -0.019289 2a 3b -> 6a 15b + -0.030332 2a 3b -> 18a 15b + -0.012426 3a 2b -> 18a 15b + -0.012345 2a 3b -> 13a 5b + -0.013395 2a 3b -> 22a 5b + -0.027139 3a 2b -> 13a 5b + -0.022285 3a 2b -> 22a 5b + -0.021097 3a 2b -> 11a 4b + -0.015879 3a 2b -> 20a 4b + 0.017156 3a 2b -> 11a 8b + 0.014864 3a 2b -> 20a 8b + -0.012996 2a 3b -> 15a 18b + -0.014943 3a 2b -> 15a 6b + -0.010621 3a 2b -> 7a 18b + -0.023590 3a 2b -> 15a 18b + 0.010119 4a 2b -> 6a 4b + 0.021097 4a 2b -> 10a 4b + 0.012812 4a 2b -> 14a 4b + 0.015879 4a 2b -> 19a 4b + -0.011035 4a 2b -> 6a 8b + -0.017254 4a 2b -> 10a 8b + -0.010397 4a 2b -> 14a 8b + -0.014831 4a 2b -> 19a 8b + -0.012588 4a 2b -> 18a 16b + -0.028075 4a 2b -> 12a 5b + -0.023019 4a 2b -> 21a 5b + -0.014879 4a 2b -> 16a 6b + -0.023545 4a 2b -> 16a 18b + 0.015703 5a 2b -> 6a 5b + -0.032085 5a 2b -> 14a 5b + 0.010123 5a 2b -> 18a 5b + -0.026409 5a 2b -> 23a 5b + -0.010895 5a 2b -> 18a 17b + -0.021739 5a 2b -> 12a 4b + -0.016553 5a 2b -> 21a 4b + 0.017738 5a 2b -> 12a 8b + 0.015431 5a 2b -> 21a 8b + -0.015052 5a 2b -> 17a 6b + -0.023761 5a 2b -> 17a 18b + -0.011957 4a 5a -> 12a 14a + 0.011703 4a 5a -> 9a 16a + -0.012099 4a 5a -> 8a 17a + -0.024503 4a 5a -> 16a 17a + -0.010899 4a 5a -> 21a 23a + -0.012794 3a 5a -> 13a 14a + 0.011313 3a 5a -> 9a 15a + -0.013186 3a 5a -> 7a 17a + -0.023790 3a 5a -> 15a 17a + -0.010903 3a 5a -> 22a 23a + -0.015185 3a 4a -> 10a 11a + 0.011547 3a 4a -> 8a 15a + -0.013012 3a 4a -> 7a 16a + -0.023577 3a 4a -> 15a 16a + -0.012621 3a 4a -> 19a 20a + 0.013185 2a 3a -> 15a 18a + 0.013500 2a 4a -> 16a 18a + 0.013639 2a 5a -> 17a 18a + + ************************ 2025-02-15 21:09:55 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 142 + Number of diagrams in T^7 equations: 175 + Number of diagrams in T^8 equations: 215 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.4348E+13 + Probable CPU time per iteration step (hours): 243.48 + Required memory (Mbytes): 32997.5 + Number of intermediates: 300 + Number of intermediates to be stored: 110 + Length of intermediate file (Mbytes): 6090.5 + + ************************ 2025-02-15 21:10:00 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 8 ) calculation + + + Allocation of 40960.0 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 40 + Number of 2 -fold excitations: 1589 + Number of 3 -fold excitations: 34912 + Number of 4 -fold excitations: 410424 + Number of 5 -fold excitations: 2512786 + Number of 6 -fold excitations: 7923136 + Number of 7 -fold excitations: 11977998 + Number of 8 -fold excitations: 6661314 + Total number of configurations: 29522200 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 3236.4 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 20382.1218 20382.1218 + Integer: 25.6304 + Total: 20407.7521 20407.7521 + + + ************************ 2025-02-15 21:10:05 ************************* + Executing mrcc... + + ********************************************************************** + CC(8) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 20382.1 Mbytes of memory... + Number of spinorbitals: 54 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 40 + Number of 2-fold excitations: 1589 + Number of 3-fold excitations: 34912 + Number of 4-fold excitations: 410424 + Number of 5-fold excitations: 2512786 + Number of 6-fold excitations: 7923136 + Number of 7-fold excitations: 11977998 + Number of 8-fold excitations: 6661314 + Total number of determinants: 29522200 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 3236.4 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.658656685204 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00000138 + CPU time [min]: 180.143 Wall time [min]: 52.599 + + Iteration 1 CC energy: -74.96644592 Energy decrease: 4.6255E-10 + ====================================================================== + + Iteration has converged in 1 steps. + + Final results: + Total CC(8) energy [au]: -74.966445921531 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.034700 2b -> 10b + 0.014310 2b -> 14b + -0.010605 2b -> 18b + -0.020456 2b -> 19b + -0.578006 3b -> 7b + -0.140940 3b -> 15b + 0.020792 2a -> 14a + 0.019787 2a -> 23a + 0.026925 3a -> 7a + -0.011078 4a -> 16a + -0.024734 5a -> 9a + -0.028106 5a -> 17a + -0.014310 2b 3b -> 4b 11b + 0.011651 2b 3b -> 8b 11b + -0.018559 2b 3b -> 5b 13b + -0.010139 2b 3b -> 6b 15b + 0.015255 2b 3b -> 15b 18b + -0.011051 2b 3b -> 5b 22b + -0.010106 2a 2b -> 18a 6b + -0.018698 2a 2b -> 18a 18b + -0.010195 3a 3b -> 6a 6b + -0.017744 3a 3b -> 10a 14b + -0.013648 3a 3b -> 18a 18b + -0.010406 3a 3b -> 10a 23b + -0.013856 3a 3b -> 19a 23b + -0.017756 3a 3b -> 13a 13b + -0.010140 3a 3b -> 13a 22b + -0.013805 3a 3b -> 22a 22b + -0.017744 3a 3b -> 11a 11b + -0.010406 3a 3b -> 11a 20b + -0.013856 3a 3b -> 20a 20b + -0.027469 3a 3b -> 7a 7b + -0.031411 3a 3b -> 15a 7b + -0.031149 3a 3b -> 7a 15b + -0.053853 3a 3b -> 15a 15b + -0.010999 2a 2b -> 16a 16b + 0.012291 2a 2b -> 9a 5b + 0.012347 2a 2b -> 17a 5b + 0.011167 3a 3b -> 9a 5b + -0.012779 5a 3b -> 14a 13b + -0.012744 5a 3b -> 12a 11b + -0.012744 5a 3b -> 13a 14b + 0.024206 5a 3b -> 7a 5b + 0.013126 5a 3b -> 15a 5b + -0.018481 5a 3b -> 9a 7b + -0.024415 5a 3b -> 17a 7b + -0.020383 5a 3b -> 9a 15b + -0.039549 5a 3b -> 17a 15b + -0.012739 4a 3b -> 12a 13b + 0.017359 4a 3b -> 7a 4b + -0.016001 4a 3b -> 7a 8b + -0.010171 4a 3b -> 15a 16b + -0.018663 4a 3b -> 8a 7b + -0.024079 4a 3b -> 16a 7b + -0.020786 4a 3b -> 8a 15b + -0.039219 4a 3b -> 16a 15b + -0.013993 2a 3b -> 6a 7b + -0.015405 2a 3b -> 18a 7b + -0.019289 2a 3b -> 6a 15b + -0.030332 2a 3b -> 18a 15b + -0.012426 3a 2b -> 18a 15b + -0.012345 2a 3b -> 13a 5b + -0.013395 2a 3b -> 22a 5b + -0.027139 3a 2b -> 13a 5b + -0.022285 3a 2b -> 22a 5b + -0.021097 3a 2b -> 11a 4b + -0.015879 3a 2b -> 20a 4b + 0.017156 3a 2b -> 11a 8b + 0.014864 3a 2b -> 20a 8b + -0.012996 2a 3b -> 15a 18b + -0.014943 3a 2b -> 15a 6b + -0.010621 3a 2b -> 7a 18b + -0.023590 3a 2b -> 15a 18b + 0.010119 4a 2b -> 6a 4b + 0.021097 4a 2b -> 10a 4b + 0.012812 4a 2b -> 14a 4b + 0.015879 4a 2b -> 19a 4b + -0.011035 4a 2b -> 6a 8b + -0.017254 4a 2b -> 10a 8b + -0.010397 4a 2b -> 14a 8b + -0.014831 4a 2b -> 19a 8b + -0.012588 4a 2b -> 18a 16b + -0.028075 4a 2b -> 12a 5b + -0.023019 4a 2b -> 21a 5b + -0.014879 4a 2b -> 16a 6b + -0.023545 4a 2b -> 16a 18b + 0.015703 5a 2b -> 6a 5b + -0.032085 5a 2b -> 14a 5b + 0.010123 5a 2b -> 18a 5b + -0.026409 5a 2b -> 23a 5b + -0.010895 5a 2b -> 18a 17b + -0.021739 5a 2b -> 12a 4b + -0.016553 5a 2b -> 21a 4b + 0.017738 5a 2b -> 12a 8b + 0.015431 5a 2b -> 21a 8b + -0.015052 5a 2b -> 17a 6b + -0.023761 5a 2b -> 17a 18b + -0.011957 4a 5a -> 12a 14a + 0.011703 4a 5a -> 9a 16a + -0.012099 4a 5a -> 8a 17a + -0.024503 4a 5a -> 16a 17a + -0.010899 4a 5a -> 21a 23a + -0.012794 3a 5a -> 13a 14a + 0.011313 3a 5a -> 9a 15a + -0.013186 3a 5a -> 7a 17a + -0.023790 3a 5a -> 15a 17a + -0.010903 3a 5a -> 22a 23a + -0.015185 3a 4a -> 10a 11a + 0.011547 3a 4a -> 8a 15a + -0.013012 3a 4a -> 7a 16a + -0.023577 3a 4a -> 15a 16a + -0.012621 3a 4a -> 19a 20a + 0.013185 2a 3a -> 15a 18a + 0.013500 2a 4a -> 16a 18a + 0.013639 2a 5a -> 17a 18a + + ************************ 2025-02-15 22:02:45 ************************* + Normal termination of mrcc. + ********************************************************************** +Program finished with exit code 0 at: Sat Feb 15 22:02:46 EST 2025 diff --git a/O/NR/PySCF-MRCC/AE/aCV2Z/CC8/out.pyscf b/O/NR/PySCF-MRCC/AE/aCV2Z/CC8/out.pyscf new file mode 100644 index 0000000..7c47bd7 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV2Z/CC8/out.pyscf @@ -0,0 +1,194109 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Neutral/AE/aCV2Z/NetworkStorage/CC-8/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCVDZ-EMSL.gbs', 'O') + }, + charge = 0, + spin = 2, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 4000, +) +mf = mol.UHF().set(conv_tol=1e-15,max_cycle=9999,ddm_tol=1e-15,direct_scf_tol=1e-15,chkfile=name+'.chk',init_guess='atom',irrep_nelec={'Ag': 4, 'B3u':2 , 'B2u':1 ,'B1u':1 }) +mf.kernel() + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nc31017.narval.calcul.quebec', release='4.18.0-553.34.1.el8_10.x86_64', version='#1 SMP Wed Jan 8 14:44:18 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Sat Feb 8 09:49:21 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 8 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 2 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [9 /2 ] 11720 0.00071 -0.00016 + 1759 0.00547 -0.001263 + 400.8 0.027837 -0.006267 + 113.7 0.1048 -0.025716 + 37.03 0.283062 -0.070924 + 13.27 0.448719 -0.165411 + 5.025 0.270952 -0.116955 + 1.013 0.015458 0.557368 + 0.3023 -0.002585 0.572759 +[INPUT] 0 0 [1 /1 ] 8.215 1 +[INPUT] 0 0 [1 /1 ] 0.3023 1 +[INPUT] 0 0 [1 /1 ] 0.07896 1 +[INPUT] 1 0 [1 /1 ] 26.056 1 +[INPUT] 1 0 [4 /1 ] 17.7 0.043018 + 3.854 0.228913 + 1.046 0.508728 + 0.2753 0.460531 +[INPUT] 1 0 [1 /1 ] 0.2753 1 +[INPUT] 1 0 [1 /1 ] 0.06856 1 +[INPUT] 2 0 [1 /1 ] 1.185 1 +[INPUT] 2 0 [1 /1 ] 0.332 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 9 +num. orbitals of irrep B1g = 2 +num. orbitals of irrep B2g = 2 +num. orbitals of irrep B3g = 2 +num. orbitals of irrep B1u = 4 +num. orbitals of irrep B2u = 4 +num. orbitals of irrep B3u = 4 +number of shells = 10 +number of NR pGTOs = 43 +number of NR cGTOs = 27 +basis = {'O': [[0, [11720.0, 0.00071, -0.00016], [1759.0, 0.00547, -0.001263], [400.8, 0.027837, -0.006267], [113.7, 0.1048, -0.025716], [37.03, 0.283062, -0.070924], [13.27, 0.448719, -0.165411], [5.025, 0.270952, -0.116955], [1.013, 0.015458, 0.557368], [0.3023, -0.002585, 0.572759]], [0, [8.215, 1.0]], [0, [0.3023, 1.0]], [0, [0.07896, 1.0]], [1, [26.056, 1.0]], [1, [17.7, 0.043018], [3.854, 0.228913], [1.046, 0.508728], [0.2753, 0.460531]], [1, [0.2753, 1.0]], [1, [0.06856, 1.0]], [2, [1.185, 1.0]], [2, [0.332, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [1.172e+04 1.759e+03 4.008e+02 1.137e+02 3.703e+01 1.327e+01 5.025e+00 + 1.013e+00 3.023e-01] +bas 1, expnt(s) = [8.215] +bas 2, expnt(s) = [0.3023] +bas 3, expnt(s) = [0.07896] +bas 4, expnt(s) = [26.056] +bas 5, expnt(s) = [17.7 3.854 1.046 0.2753] +bas 6, expnt(s) = [0.2753] +bas 7, expnt(s) = [0.06856] +bas 8, expnt(s) = [1.185] +bas 9, expnt(s) = [0.332] +CPU time: 3.87 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 9 2 0 24 33 0] + [ 0 0 1 1 0 51 52 0] + [ 0 0 1 1 0 53 54 0] + [ 0 0 1 1 0 55 56 0] + [ 0 1 1 1 0 57 58 0] + [ 0 1 4 1 0 59 63 0] + [ 0 1 1 1 0 67 68 0] + [ 0 1 1 1 0 69 70 0] + [ 0 2 1 1 0 71 72 0] + [ 0 2 1 1 0 73 74 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 1.17200000e+04 1.75900000e+03 4.00800000e+02 1.13700000e+02 + 3.70300000e+01 1.32700000e+01 5.02500000e+00 1.01300000e+00 + 3.02300000e-01 2.02054829e+00 3.75363365e+00 6.29989616e+00 + 9.21927582e+00 1.07352468e+01 7.88211612e+00 2.29752152e+00 + 3.94344297e-02 -2.66259024e-03 -4.55334710e-01 -8.66698003e-01 + -1.41830798e+00 -2.26224080e+00 -2.68982218e+00 -2.90557871e+00 + -9.91712777e-01 1.42188405e+00 5.89950534e-01 8.21500000e+00 + 1.22594419e+01 3.02300000e-01 1.03001520e+00 7.89600000e-02 + 3.76331333e-01 2.60560000e+01 1.71739057e+02 1.77000000e+01 + 3.85400000e+00 1.04600000e+00 2.75300000e-01 4.55618253e+00 + 3.60615518e+00 1.56994545e+00 2.67917418e-01 2.75300000e-01 + 5.81757722e-01 6.85600000e-02 1.02346478e-01 1.18500000e+00 + 3.51185438e+00 3.32000000e-01 3.78896883e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-15 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-15 +SCF max_cycles = 9999 +direct_scf = True +direct_scf_tol = 1e-15 +chkfile to save SCF result = out.chk +max_memory 4000 MB (current use 89 MB) +number electrons alpha = 5 beta = 3 +irrep_nelec {'Ag': 4, 'B3u': 2, 'B2u': 1, 'B1u': 1} +Freeze 8 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g +cond(S) = 97.82394776871499 +Set gradient conv threshold to 3.16228e-08 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = AtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmp16129f25 +max_memory 4000 MB (current use 89 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.99849383326443 +E1 = -103.0877330136882 E_coul = 28.821553230816974 +init E= -74.2661797828712 +l = 0 e_0 = -20.694506 +l = 0 e_1 = -1.26173771 +l = 0 e_2 = 0.18572579 +l = 0 e_3 = 1.66568026 +l = 0 e_4 = 34.1456193 +l = 1 e_0 = -0.387001034 +l = 1 e_1 = 0.197431199 +l = 1 e_2 = 1.31540275 +l = 1 e_3 = 39.1412746 +l = 2 e_0 = 0.955809337 +l = 2 e_1 = 3.48489432 + CPU time for initialize scf 0.46 sec, wall time 0.26 sec +l = 0 e_0 = -20.694506 +l = 0 e_1 = -1.26173771 +l = 0 e_2 = 0.18572579 +l = 0 e_3 = 1.66568026 +l = 0 e_4 = 34.1456193 +l = 1 e_0 = -0.387001034 +l = 1 e_1 = 0.197431199 +l = 1 e_2 = 1.31540275 +l = 1 e_3 = 39.1412746 +l = 2 e_0 = 0.955809337 +l = 2 e_1 = 3.48489432 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.27514254753844 E_coul = 27.998112738919442 +cycle= 1 E= -74.277029808619 delta_E= -0.0109 |g|= 0 |ddm|= 0.175 + CPU time for cycle= 1 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=0.142689 +diis-c [-0.02036027 1. ] +l = 0 e_0 = -20.8970227 +l = 0 e_1 = -1.3407807 +l = 0 e_2 = 0.177273299 +l = 0 e_3 = 1.60906976 +l = 0 e_4 = 33.9562588 +l = 1 e_0 = -0.451601849 +l = 1 e_1 = 0.192312685 +l = 1 e_2 = 1.26417908 +l = 1 e_3 = 38.9403136 +l = 2 e_0 = 0.935337606 +l = 2 e_1 = 3.41756011 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.70326596261793 E_coul = 28.424573474696285 +cycle= 2 E= -74.2786924879216 delta_E= -0.00166 |g|= 0 |ddm|= 0.16 + CPU time for cycle= 2 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=0.0620619 +diis-c [-2.79135051e-04 2.96660493e-01 7.03339507e-01] +l = 0 e_0 = -20.8233487 +l = 0 e_1 = -1.31432331 +l = 0 e_2 = 0.180331363 +l = 0 e_3 = 1.62843226 +l = 0 e_4 = 34.0247384 +l = 1 e_0 = -0.426519977 +l = 1 e_1 = 0.194513278 +l = 1 e_2 = 1.28404637 +l = 1 e_3 = 39.0133065 +l = 2 e_0 = 0.943418329 +l = 2 e_1 = 3.44313532 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.55541307735513 E_coul = 28.276224824720135 +cycle= 3 E= -74.279188252635 delta_E= -0.000496 |g|= 0 |ddm|= 0.0308 + CPU time for cycle= 3 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=0.00609163 +diis-c [-3.88616457e-07 -1.01163101e-01 -1.33189877e-01 1.23435298e+00] +l = 0 e_0 = -20.8264324 +l = 0 e_1 = -1.31628525 +l = 0 e_2 = 0.180113718 +l = 0 e_3 = 1.62718469 +l = 0 e_4 = 34.0217637 +l = 1 e_0 = -0.427268648 +l = 1 e_1 = 0.194467738 +l = 1 e_2 = 1.28343948 +l = 1 e_3 = 39.010305 +l = 2 e_0 = 0.943124686 +l = 2 e_1 = 3.44220417 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56274204271116 E_coul = 28.283549766137305 +cycle= 4 E= -74.2791922765739 delta_E= -4.02e-06 |g|= 0 |ddm|= 0.00921 + CPU time for cycle= 4 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=0.000207609 +diis-c [-4.53582421e-09 5.07033698e-03 8.69601381e-03 -7.80638001e-02 + 1.06429745e+00] +l = 0 e_0 = -20.8265768 +l = 0 e_1 = -1.31638138 +l = 0 e_2 = 0.180081724 +l = 0 e_3 = 1.62709456 +l = 0 e_4 = 34.0216206 +l = 1 e_0 = -0.427344939 +l = 1 e_1 = 0.194451665 +l = 1 e_2 = 1.283358 +l = 1 e_3 = 39.0101649 +l = 2 e_0 = 0.943071804 +l = 2 e_1 = 3.44210067 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56305357324455 E_coul = 28.283861291201532 +cycle= 5 E= -74.279192282043 delta_E= -5.47e-09 |g|= 0 |ddm|= 0.000224 + CPU time for cycle= 5 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=9.68985e-06 +diis-c [-1.40020150e-11 1.02084341e-04 -6.20006259e-05 1.63007900e-04 + -1.19749661e-01 1.11954657e+00] +l = 0 e_0 = -20.8265803 +l = 0 e_1 = -1.31638725 +l = 0 e_2 = 0.18007962 +l = 0 e_3 = 1.62709052 +l = 0 e_4 = 34.0216166 +l = 1 e_0 = -0.427349425 +l = 1 e_1 = 0.194450931 +l = 1 e_2 = 1.28335419 +l = 1 e_3 = 39.0101611 +l = 2 e_0 = 0.943067986 +l = 2 e_1 = 3.44209533 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.5630431536272 E_coul = 28.283850871546246 +cycle= 6 E= -74.279192282081 delta_E= -3.79e-11 |g|= 0 |ddm|= 1.13e-05 + CPU time for cycle= 6 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=1.40447e-06 +diis-c [-8.05078247e-14 -1.82173452e-05 8.28797040e-07 1.08519069e-04 + 5.27900344e-03 -9.97209125e-02 1.09435078e+00] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638801 +l = 0 e_2 = 0.180079462 +l = 0 e_3 = 1.62708994 +l = 0 e_4 = 34.0216153 +l = 1 e_0 = -0.427350062 +l = 1 e_1 = 0.194450854 +l = 1 e_2 = 1.28335366 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067649 +l = 2 e_1 = 3.44209461 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.5630452273814 E_coul = 28.28385294530032 +cycle= 7 E= -74.2791922820811 delta_E= -1.14e-13 |g|= 0 |ddm|= 1.61e-06 + CPU time for cycle= 7 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=4.7284e-08 +diis-c [-3.80143523e-17 1.89906714e-06 5.36757167e-07 -1.33174457e-05 + -1.03796319e-05 7.91065859e-03 -1.25142645e-01 1.11725325e+00] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518853507 E_coul = 28.283852906454033 +cycle= 8 E= -74.279192282081 delta_E= 2.84e-14 |g|= 0 |ddm|= 2.98e-08 + CPU time for cycle= 8 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=4.44551e-10 +Linear dependence found in DIIS error vectors. +diis-c [-3.31123890e-17 8.52403149e-07 2.64508326e-07 -6.11729626e-06 + 1.51817447e-06 3.44555471e-03 -5.53026890e-02 4.93672578e-01 + 5.58188039e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518816266 E_coul = 28.28385290608144 +cycle= 9 E= -74.2791922820812 delta_E= -1.85e-13 |g|= 0 |ddm|= 2.34e-10 + CPU time for cycle= 9 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=2.13662e-10 +Linear dependence found in DIIS error vectors. +diis-c [-6.62532121e-16 3.56004507e-01 -5.00775488e-07 2.52435130e-06 + 5.86880630e-06 1.81834326e-03 -3.19443214e-02 3.18227846e-01 + 3.55885733e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518704083 E_coul = 28.28385290495968 +cycle= 10 E= -74.2791922820811 delta_E= 8.53e-14 |g|= 0 |ddm|= 2.66e-10 + CPU time for cycle= 10 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=4.58343e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.42310304e-16 2.57147602e-01 2.57135754e-01 3.39613891e-08 + 1.18872983e-04 -8.31583961e-05 -1.23408652e-02 2.40970844e-01 + 2.57050917e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518850192 E_coul = 28.283852906420787 +cycle= 11 E= -74.2791922820811 delta_E= 1.42e-14 |g|= 0 |ddm|= 7.43e-10 + CPU time for cycle= 11 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=6.28665e-10 +Linear dependence found in DIIS error vectors. +diis-c [-1.45217223e-16 2.04875179e-01 2.04858759e-01 2.04808794e-01 + 1.07437468e-04 -7.16711426e-05 -1.16178346e-02 1.92234069e-01 + 2.04805268e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518830908 E_coul = 28.28385290622796 +cycle= 12 E= -74.2791922820811 delta_E= 1.42e-14 |g|= 0 |ddm|= 1.69e-10 + CPU time for cycle= 12 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=4.08864e-10 +Linear dependence found in DIIS error vectors. +diis-c [-9.55793226e-16 1.65991725e-01 1.65934887e-01 1.66026370e-01 + 1.66017937e-01 1.82283356e-04 1.80324097e-03 1.68052610e-01 + 1.65990947e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518577885 E_coul = 28.283852903697685 +cycle= 13 E= -74.2791922820812 delta_E= -5.68e-14 |g|= 0 |ddm|= 8.44e-10 + CPU time for cycle= 13 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=1.48871e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.23930833e-16 1.42228085e-01 1.42186529e-01 1.42265669e-01 + 1.42256775e-01 1.42132345e-01 2.25581598e-03 1.44450844e-01 + 1.42223936e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518700652 E_coul = 28.283852904925503 +cycle= 14 E= -74.279192282081 delta_E= 1.42e-13 |g|= 0 |ddm|= 7.66e-10 + CPU time for cycle= 14 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=1.1532e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.1157153e-16 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518473765 E_coul = 28.283852902656644 +cycle= 15 E= -74.279192282081 delta_E= 2.84e-14 |g|= 0 |ddm|= 3.37e-10 + CPU time for cycle= 15 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=1.46498e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518809415 E_coul = 28.283852906013006 +cycle= 16 E= -74.2791922820811 delta_E= -1.42e-13 |g|= 0 |ddm|= 6.11e-10 + CPU time for cycle= 16 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=1.87902e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518810921 E_coul = 28.283852906028162 +cycle= 17 E= -74.2791922820811 delta_E= 8.53e-14 |g|= 0 |ddm|= 2.19e-11 + CPU time for cycle= 17 0.01 sec, wall time 0.00 sec +l = 0 e_0 = -20.8265816 +l = 0 e_1 = -1.31638799 +l = 0 e_2 = 0.180079467 +l = 0 e_3 = 1.62708995 +l = 0 e_4 = 34.0216154 +l = 1 e_0 = -0.427350048 +l = 1 e_1 = 0.194450856 +l = 1 e_2 = 1.28335367 +l = 1 e_3 = 39.0101598 +l = 2 e_0 = 0.943067657 +l = 2 e_1 = 3.44209463 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.56304518767529 E_coul = 28.283852905594255 +Extra cycle E= -74.279192282081 delta_E= 2.84e-14 |g|= 0 |ddm|= 2.19e-11 + CPU time for scf_cycle 0.63 sec, wall time 0.30 sec + CPU time for SCF 0.63 sec, wall time 0.30 sec +Atomic HF for atom O converged. SCF energy = -74.279192282081 + +Atom O, E = -74.2791922821 +Nelec from initial guess = (np.float64(4.0), np.float64(4.0)) +E1 = -102.56304518767529 Ecoul = 28.283852905594255 +init E= -74.279192282081 + CPU time for initialize scf 0.78 sec, wall time 0.42 sec +alpha HOMO (B2u) = -0.427350048129151 LUMO (Ag) = 0.18007946731218 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.31638798759765 LUMO = 0.18007946731218 + mo_energy = [-20.8265816 -1.31638799 0.18007947 0.94306766 0.94306766 + 1.62708995 3.44209463 3.44209463 34.02161536] +alpha-B1g nocc = 0 + mo_energy = [0.94306766 3.44209463] +alpha-B2g nocc = 0 + mo_energy = [0.94306766 3.44209463] +alpha-B3g nocc = 0 + mo_energy = [0.94306766 3.44209463] +alpha-B1u nocc = 1 HOMO = -0.427350048129153 LUMO = 0.194450855874204 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +alpha-B2u nocc = 1 HOMO = -0.427350048129151 LUMO = 0.194450855874204 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +alpha-B3u nocc = 1 HOMO = -0.427350048129152 LUMO = 0.194450855874204 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +beta-Ag nocc = 2 HOMO = -1.31638798759765 LUMO = 0.18007946731218 + mo_energy = [-20.8265816 -1.31638799 0.18007947 0.94306766 0.94306766 + 1.62708995 3.44209463 3.44209463 34.02161536] +beta-B1g nocc = 0 + mo_energy = [0.94306766 3.44209463] +beta-B2g nocc = 0 + mo_energy = [0.94306766 3.44209463] +beta-B3g nocc = 0 + mo_energy = [0.94306766 3.44209463] +beta-B1u nocc = 0 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +beta-B2u nocc = 0 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +beta-B3u nocc = 1 HOMO = -0.427350048129152 LUMO = 0.194450855874204 + mo_energy = [-0.42735005 0.19445086 1.28335367 39.01015982] +multiplicity = 2 2S+1 = 3 +E1 = -102.56304518789784 Ecoul = 27.7875540572281 +cycle= 1 E= -74.7754911306697 delta_E= -0.496 |g|= 0.182 |ddm|= 0.604 + CPU time for cycle= 1 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=0.257736 +diis-c [-0.06642786 1. ] +alpha HOMO (B3u) = -0.659663544716259 LUMO (Ag) = 0.169373328534133 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.46971166445067 LUMO = 0.169373328534133 + mo_energy = [-20.85855639 -1.46971166 0.16937333 0.89213505 0.93063549 + 1.58765591 3.34073492 3.4180671 33.99936669] +alpha-B1g nocc = 0 + mo_energy = [0.92111382 3.3981079 ] +alpha-B2g nocc = 0 + mo_energy = [0.92111382 3.3981079 ] +alpha-B3g nocc = 0 + mo_energy = [0.89213505 3.34073492] +alpha-B1u nocc = 1 HOMO = -0.737418446912772 LUMO = 0.180236657805129 + mo_energy = [-0.73741845 0.18023666 1.21141907 38.97539023] +alpha-B2u nocc = 1 HOMO = -0.737418446912774 LUMO = 0.180236657805129 + mo_energy = [-0.73741845 0.18023666 1.21141907 38.97539023] +alpha-B3u nocc = 1 HOMO = -0.659663544716259 LUMO = 0.191899751707807 + mo_energy = [-0.65966354 0.19189975 1.26268977 39.01174264] +beta-Ag nocc = 2 HOMO = -1.1658101441305 LUMO = 0.190488906809127 + mo_energy = [-20.79479088 -1.16581014 0.19048891 0.96906155 0.97956534 + 1.66752687 3.49506709 3.5175838 34.04388656] +beta-B1g nocc = 0 + mo_energy = [0.97119503 3.50006056] +beta-B2g nocc = 0 + mo_energy = [0.97119503 3.50006056] +beta-B3g nocc = 0 + mo_energy = [0.97956534 3.5175838 ] +beta-B1u nocc = 0 + mo_energy = [2.87008854e-02 2.40115895e-01 1.37677420e+00 3.90367167e+01] +beta-B2u nocc = 0 + mo_energy = [2.87008854e-02 2.40115895e-01 1.37677420e+00 3.90367167e+01] +beta-B3u nocc = 1 HOMO = -0.582704138865186 LUMO = 0.197017193597218 + mo_energy = [-0.58270414 0.19701719 1.29379398 39.02503976] +multiplicity = 2.0022797 2S+1 = 3.0015194 +E1 = -103.30000251651842 Ecoul = 28.5059889666131 +cycle= 2 E= -74.7940135499053 delta_E= -0.0185 |g|= 0.0695 |ddm|= 0.133 + CPU time for cycle= 2 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=0.0982208 +diis-c [-0.00913992 0.08601643 0.91398357] +alpha HOMO (B3u) = -0.604540201567156 LUMO (Ag) = 0.179218924331625 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41228247574828 LUMO = 0.179218924331625 + mo_energy = [-20.69923887 -1.41228248 0.17921892 0.91526576 0.95392573 + 1.63278001 3.39206111 3.47525239 34.14932636] +alpha-B1g nocc = 0 + mo_energy = [0.94425297 3.45360091] +alpha-B2g nocc = 0 + mo_energy = [0.94425297 3.45360091] +alpha-B3g nocc = 0 + mo_energy = [0.91526576 3.39206111] +alpha-B1u nocc = 1 HOMO = -0.695289015771939 LUMO = 0.184292049595656 + mo_energy = [-0.69528902 0.18429205 1.24777369 39.13249041] +alpha-B2u nocc = 1 HOMO = -0.695289015771941 LUMO = 0.184292049595656 + mo_energy = [-0.69528902 0.18429205 1.24777369 39.13249041] +alpha-B3u nocc = 1 HOMO = -0.604540201567156 LUMO = 0.196322890679206 + mo_energy = [-0.6045402 0.19632289 1.3042506 39.17134128] +beta-Ag nocc = 2 HOMO = -1.09032492354885 LUMO = 0.197776145654274 + mo_energy = [-20.62788894 -1.09032492 0.19777615 0.98602453 0.99514576 + 1.72076926 3.55707039 3.58410486 34.19982933] +beta-B1g nocc = 0 + mo_energy = [0.98764568 3.56297213] +beta-B2g nocc = 0 + mo_energy = [0.98764568 3.56297213] +beta-B3g nocc = 0 + mo_energy = [0.99514576 3.58410486] +beta-B1u nocc = 0 + mo_energy = [ 0.06711164 0.26931985 1.44029192 39.20146992] +beta-B2u nocc = 0 + mo_energy = [ 0.06711164 0.26931985 1.44029192 39.20146992] +beta-B3u nocc = 1 HOMO = -0.526539977814398 LUMO = 0.201499925258206 + mo_energy = [-0.52653998 0.20149993 1.33926415 39.18748248] +multiplicity = 2.0046112 2S+1 = 3.0030726 +E1 = -103.14491163268494 Ecoul = 28.348757973439383 +cycle= 3 E= -74.7961536592456 delta_E= -0.00214 |g|= 0.0225 |ddm|= 0.0973 + CPU time for cycle= 3 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=0.031787 +diis-c [-5.07144027e-04 -9.38006635e-02 -8.66172795e-02 1.18041794e+00] +alpha HOMO (B3u) = -0.608691573817036 LUMO (Ag) = 0.180494116369102 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41853818164229 LUMO = 0.180494116369102 + mo_energy = [-20.71669606 -1.41853818 0.18049412 0.9166231 0.95606901 + 1.63052581 3.38654495 3.47154041 34.13383202] +alpha-B1g nocc = 0 + mo_energy = [0.94616504 3.44935937] +alpha-B2g nocc = 0 + mo_energy = [0.94616504 3.44935937] +alpha-B3g nocc = 0 + mo_energy = [0.9166231 3.38654495] +alpha-B1u nocc = 1 HOMO = -0.706947334001062 LUMO = 0.184076882236019 + mo_energy = [-0.70694733 0.18407688 1.24269618 39.11574668] +alpha-B2u nocc = 1 HOMO = -0.706947334001058 LUMO = 0.184076882236019 + mo_energy = [-0.70694733 0.18407688 1.24269618 39.11574668] +alpha-B3u nocc = 1 HOMO = -0.608691573817036 LUMO = 0.196757710786139 + mo_energy = [-0.60869157 0.19675771 1.30183874 39.15416735] +beta-Ag nocc = 2 HOMO = -1.08466077139419 LUMO = 0.198564010377372 + mo_energy = [-20.64131255 -1.08466077 0.19856401 0.98475108 0.99459442 + 1.72363323 3.55628084 3.58391755 34.18836755] +beta-B1g nocc = 0 + mo_energy = [0.98644606 3.56229748] +beta-B2g nocc = 0 + mo_energy = [0.98644606 3.56229748] +beta-B3g nocc = 0 + mo_energy = [0.99459442 3.58391755] +beta-B1u nocc = 0 + mo_energy = [ 0.06631544 0.26958468 1.43913846 39.18709643] +beta-B2u nocc = 0 + mo_energy = [ 0.06631544 0.26958468 1.43913846 39.18709643] +beta-B3u nocc = 1 HOMO = -0.525487908572895 LUMO = 0.202348931019789 + mo_energy = [-0.52548791 0.20234893 1.3409041 39.1730626 ] +multiplicity = 2.0067656 2S+1 = 3.004507 +E1 = -103.1744895467832 Ecoul = 28.37784758772269 +cycle= 4 E= -74.7966419590605 delta_E= -0.000488 |g|= 0.0075 |ddm|= 0.0343 + CPU time for cycle= 4 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=0.0106088 +diis-c [-4.48385153e-05 3.45573262e-02 2.75059461e-02 -6.22965736e-01 + 1.56090246e+00] +alpha HOMO (B3u) = -0.611368678957556 LUMO (Ag) = 0.180410990822817 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4215914480686 LUMO = 0.180410990822817 + mo_energy = [-20.71934653 -1.42159145 0.18041099 0.91683541 0.95640534 + 1.62902573 3.38477496 3.46936089 34.1314596 ] +alpha-B1g nocc = 0 + mo_energy = [0.9464855 3.44730844] +alpha-B2g nocc = 0 + mo_energy = [0.9464855 3.44730844] +alpha-B3g nocc = 0 + mo_energy = [0.91683541 3.38477496] +alpha-B1u nocc = 1 HOMO = -0.709976217474252 LUMO = 0.18365060939649 + mo_energy = [-0.70997622 0.18365061 1.24068859 39.1141056 ] +alpha-B2u nocc = 1 HOMO = -0.709976217474253 LUMO = 0.183650609396489 + mo_energy = [-0.70997622 0.18365061 1.24068859 39.1141056 ] +alpha-B3u nocc = 1 HOMO = -0.611368678957556 LUMO = 0.196637218918462 + mo_energy = [-0.61136868 0.19663722 1.30027589 39.15201926] +beta-Ag nocc = 2 HOMO = -1.08245165655953 LUMO = 0.198389960155659 + mo_energy = [-20.64076611 -1.08245166 0.19838996 0.98333336 0.99358945 + 1.72417834 3.55644986 3.58351426 34.18871658] +beta-B1g nocc = 0 + mo_energy = [0.98514693 3.56237003] +beta-B2g nocc = 0 + mo_energy = [0.98514693 3.56237003] +beta-B3g nocc = 0 + mo_energy = [0.99358945 3.58351426] +beta-B1u nocc = 0 + mo_energy = [ 0.06566516 0.26955406 1.43905726 39.18683486] +beta-B2u nocc = 0 + mo_energy = [ 0.06566516 0.26955406 1.43905726 39.18683486] +beta-B3u nocc = 1 HOMO = -0.522062637126384 LUMO = 0.202824725541871 + mo_energy = [-0.52206264 0.20282473 1.34279717 39.17301091] +multiplicity = 2.0079762 2S+1 = 3.0053128 +E1 = -103.1783885340318 Ecoul = 28.381675796443034 +cycle= 5 E= -74.7967127375888 delta_E= -7.08e-05 |g|= 0.00194 |ddm|= 0.0126 + CPU time for cycle= 5 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=0.0027436 +diis-c [-1.52685458e-06 -2.39455817e-03 -5.96135925e-03 1.15251360e-01 + -5.48711114e-01 1.44181567e+00] +alpha HOMO (B3u) = -0.612335732186924 LUMO (Ag) = 0.180426885787765 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42221252769215 LUMO = 0.180426885787765 + mo_energy = [-20.71902731 -1.42221253 0.18042689 0.91695992 0.95660282 + 1.6288418 3.38477249 3.46902216 34.13174887] +alpha-B1g nocc = 0 + mo_energy = [0.94666592 3.44705931] +alpha-B2g nocc = 0 + mo_energy = [0.94666592 3.44705931] +alpha-B3g nocc = 0 + mo_energy = [0.91695992 3.38477249] +alpha-B1u nocc = 1 HOMO = -0.710325255852043 LUMO = 0.183645357179462 + mo_energy = [-0.71032526 0.18364536 1.24058011 39.11461985] +alpha-B2u nocc = 1 HOMO = -0.710325255852044 LUMO = 0.183645357179464 + mo_energy = [-0.71032526 0.18364536 1.24058011 39.11461985] +alpha-B3u nocc = 1 HOMO = -0.612335732186924 LUMO = 0.19661662274206 + mo_energy = [-0.61233573 0.19661662 1.29987196 39.15226776] +beta-Ag nocc = 2 HOMO = -1.08179900497696 LUMO = 0.198309167988366 + mo_energy = [-20.63980627 -1.081799 0.19830917 0.9830345 0.99343306 + 1.7244698 3.5570112 3.58374568 34.18955336] +beta-B1g nocc = 0 + mo_energy = [0.98487477 3.56285104] +beta-B2g nocc = 0 + mo_energy = [0.98487477 3.56285104] +beta-B3g nocc = 0 + mo_energy = [0.99343306 3.58374568] +beta-B1u nocc = 0 + mo_energy = [ 0.06566872 0.26967707 1.43936377 39.18758027] +beta-B2u nocc = 0 + mo_energy = [ 0.06566872 0.26967707 1.43936377 39.18758027] +beta-B3u nocc = 1 HOMO = -0.520227376593032 LUMO = 0.203014195696465 + mo_energy = [-0.52022738 0.2030142 1.34379818 39.17395401] +multiplicity = 2.0084089 2S+1 = 3.0056007 +E1 = -103.17662093411347 Ecoul = 28.37990274973336 +cycle= 6 E= -74.7967181843801 delta_E= -5.45e-06 |g|= 0.000374 |ddm|= 0.00458 + CPU time for cycle= 6 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=0.000528642 +diis-c [-5.69879558e-08 5.52028928e-05 3.40800573e-03 -3.55179146e-02 + 1.98823589e-01 -6.92773093e-01 1.52600421e+00] +alpha HOMO (B3u) = -0.612724111343469 LUMO (Ag) = 0.180425284649129 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42236812312623 LUMO = 0.180425284649129 + mo_energy = [-20.71922072 -1.42236812 0.18042528 0.91691674 0.95661179 + 1.62875925 3.38469177 3.46885256 34.13157139] +alpha-B1g nocc = 0 + mo_energy = [0.94666262 3.44691521] +alpha-B2g nocc = 0 + mo_energy = [0.94666262 3.44691521] +alpha-B3g nocc = 0 + mo_energy = [0.91691674 3.38469177] +alpha-B1u nocc = 1 HOMO = -0.710387217838493 LUMO = 0.183642300467607 + mo_energy = [-0.71038722 0.1836423 1.24053751 39.1144434 ] +alpha-B2u nocc = 1 HOMO = -0.710387217838498 LUMO = 0.183642300467607 + mo_energy = [-0.71038722 0.1836423 1.24053751 39.1144434 ] +alpha-B3u nocc = 1 HOMO = -0.612724111343469 LUMO = 0.19658821888529 + mo_energy = [-0.61272411 0.19658822 1.29965154 39.15201792] +beta-Ag nocc = 2 HOMO = -1.08185649959934 LUMO = 0.1982734102907 + mo_energy = [-20.63998638 -1.0818565 0.19827341 0.98295481 0.99340387 + 1.72439924 3.55699408 3.58365283 34.18937309] +beta-B1g nocc = 0 + mo_energy = [0.9848073 3.5628182] +beta-B2g nocc = 0 + mo_energy = [0.9848073 3.5628182] +beta-B3g nocc = 0 + mo_energy = [0.99340387 3.58365283] +beta-B1u nocc = 0 + mo_energy = [ 0.06562497 0.2696349 1.43928191 39.18739491] +beta-B2u nocc = 0 + mo_energy = [ 0.06562497 0.2696349 1.43928191 39.18739491] +beta-B3u nocc = 1 HOMO = -0.520018817711793 LUMO = 0.203028836635034 + mo_energy = [-0.52001882 0.20302884 1.34387341 39.17384139] +multiplicity = 2.0085019 2S+1 = 3.0056626 +E1 = -103.17666881878291 Ecoul = 28.379950430449536 +cycle= 7 E= -74.7967183883334 delta_E= -2.04e-07 |g|= 5.56e-05 |ddm|= 0.000824 + CPU time for cycle= 7 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=7.8646e-05 +diis-c [-1.05127937e-09 9.47718100e-05 -1.08938586e-03 6.71732462e-03 + -3.89610807e-02 1.53913151e-01 -4.58921858e-01 1.33824708e+00] +alpha HOMO (B3u) = -0.612749647266323 LUMO (Ag) = 0.18043055981917 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42235047637055 LUMO = 0.18043055981917 + mo_energy = [-20.7191955 -1.42235048 0.18043056 0.91692082 0.95662513 + 1.62877436 3.38470904 3.46886107 34.13159774] +alpha-B1g nocc = 0 + mo_energy = [0.94667368 3.44692624] +alpha-B2g nocc = 0 + mo_energy = [0.94667368 3.44692624] +alpha-B3g nocc = 0 + mo_energy = [0.91692082 3.38470904] +alpha-B1u nocc = 1 HOMO = -0.710361071741673 LUMO = 0.183644788003248 + mo_energy = [-0.71036107 0.18364479 1.24055418 39.11447303] +alpha-B2u nocc = 1 HOMO = -0.710361071741675 LUMO = 0.183644788003247 + mo_energy = [-0.71036107 0.18364479 1.24055418 39.11447303] +alpha-B3u nocc = 1 HOMO = -0.612749647266323 LUMO = 0.19658497491001 + mo_energy = [-0.61274965 0.19658497 1.29964088 39.15204077] +beta-Ag nocc = 2 HOMO = -1.08183289685323 LUMO = 0.198276616835752 + mo_energy = [-20.63995082 -1.0818329 0.19827662 0.98295742 0.99341224 + 1.72441573 3.55701578 3.58366797 34.18940634] +beta-B1g nocc = 0 + mo_energy = [0.98481123 3.56283842] +beta-B2g nocc = 0 + mo_energy = [0.98481123 3.56283842] +beta-B3g nocc = 0 + mo_energy = [0.99341224 3.58366797] +beta-B1u nocc = 0 + mo_energy = [ 0.06563397 0.26964373 1.43929645 39.18742281] +beta-B2u nocc = 0 + mo_energy = [ 0.06563397 0.26964373 1.43929645 39.18742281] +beta-B3u nocc = 1 HOMO = -0.520000135675479 LUMO = 0.203030823543964 + mo_energy = [-0.52000014 0.20303082 1.34389207 39.17387944] +multiplicity = 2.0085118 2S+1 = 3.0056692 +E1 = -103.17664564319463 Ecoul = 28.379927251565753 +cycle= 8 E= -74.7967183916289 delta_E= -3.3e-09 |g|= 6.45e-06 |ddm|= 0.000112 + CPU time for cycle= 8 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=9.12267e-06 +diis-c [-1.86406439e-11 -2.08044162e-05 2.18930016e-04 -1.17147945e-03 + 6.98920184e-03 -2.86154098e-02 9.73674090e-02 -3.60725399e-01 + 1.28595755e+00] +alpha HOMO (B3u) = -0.612750585291098 LUMO (Ag) = 0.18043089874654 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234909308938 LUMO = 0.18043089874654 + mo_energy = [-20.71919366 -1.42234909 0.1804309 0.9169214 0.95662607 + 1.62877555 3.38471077 3.46886247 34.13159935] +alpha-B1g nocc = 0 + mo_energy = [0.94667453 3.44692773] +alpha-B2g nocc = 0 + mo_energy = [0.94667453 3.44692773] +alpha-B3g nocc = 0 + mo_energy = [0.9169214 3.38471077] +alpha-B1u nocc = 1 HOMO = -0.710358604769298 LUMO = 0.183645388514584 + mo_energy = [-0.7103586 0.18364539 1.24055636 39.11447511] +alpha-B2u nocc = 1 HOMO = -0.710358604769299 LUMO = 0.183645388514583 + mo_energy = [-0.7103586 0.18364539 1.24055636 39.11447511] +alpha-B3u nocc = 1 HOMO = -0.612750585291098 LUMO = 0.19658485106547 + mo_energy = [-0.61275059 0.19658485 1.29964089 39.15204286] +beta-Ag nocc = 2 HOMO = -1.08182958011853 LUMO = 0.198277496618891 + mo_energy = [-20.63994881 -1.08182958 0.1982775 0.98295844 0.99341309 + 1.72441765 3.55701708 3.58366916 34.18940867] +beta-B1g nocc = 0 + mo_energy = [0.98481219 3.56283968] +beta-B2g nocc = 0 + mo_energy = [0.98481219 3.56283968] +beta-B3g nocc = 0 + mo_energy = [0.99341309 3.58366916] +beta-B1u nocc = 0 + mo_energy = [ 0.06563456 0.26964452 1.43929765 39.18742443] +beta-B2u nocc = 0 + mo_energy = [ 0.06563456 0.26964452 1.43929765 39.18742443] +beta-B3u nocc = 1 HOMO = -0.520001049698479 LUMO = 0.203030327185443 + mo_energy = [-0.52000105 0.20303033 1.34389135 39.17388137] +multiplicity = 2.0085115 2S+1 = 3.005669 +E1 = -103.17664797826075 Ecoul = 28.3799295865825 +cycle= 9 E= -74.7967183916782 delta_E= -4.94e-11 |g|= 7.46e-07 |ddm|= 8.16e-06 + CPU time for cycle= 9 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.05556e-06 +diis-c [-1.33201582e-13 1.20257089e+00 -2.17485689e-05 1.36178824e-04 + -6.83821359e-04 2.66756141e-03 -9.03034676e-03 3.73563277e-02 + -2.32995042e-01] +alpha HOMO (B3u) = -0.612750429682434 LUMO (Ag) = 0.180430846350888 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234887204013 LUMO = 0.180430846350888 + mo_energy = [-20.7191933 -1.42234887 0.18043085 0.91692144 0.95662611 + 1.62877563 3.384711 3.4688627 34.13159967] +alpha-B1g nocc = 0 + mo_energy = [0.94667457 3.44692796] +alpha-B2g nocc = 0 + mo_energy = [0.94667457 3.44692796] +alpha-B3g nocc = 0 + mo_energy = [0.91692144 3.384711 ] +alpha-B1u nocc = 1 HOMO = -0.71035803220649 LUMO = 0.18364538582494 + mo_energy = [-0.71035803 0.18364539 1.24055656 39.11447547] +alpha-B2u nocc = 1 HOMO = -0.710358032206493 LUMO = 0.18364538582494 + mo_energy = [-0.71035803 0.18364539 1.24055656 39.11447547] +alpha-B3u nocc = 1 HOMO = -0.612750429682434 LUMO = 0.196584795551505 + mo_energy = [-0.61275043 0.1965848 1.29964091 39.15204325] +beta-Ag nocc = 2 HOMO = -1.08182946721639 LUMO = 0.19827760742114 + mo_energy = [-20.63994843 -1.08182947 0.19827761 0.98295853 0.99341314 + 1.72441789 3.55701712 3.58366925 34.18940907] +beta-B1g nocc = 0 + mo_energy = [0.98481227 3.56283973] +beta-B2g nocc = 0 + mo_energy = [0.98481227 3.56283973] +beta-B3g nocc = 0 + mo_energy = [0.99341314 3.58366925] +beta-B1u nocc = 0 + mo_energy = [ 0.06563459 0.26964456 1.43929779 39.18742477] +beta-B2u nocc = 0 + mo_energy = [ 0.06563459 0.26964456 1.43929779 39.18742477] +beta-B3u nocc = 1 HOMO = -0.520001590309872 LUMO = 0.203030305954371 + mo_energy = [-0.52000159 0.20303031 1.34389131 39.17388174] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664827291387 Ecoul = 28.379929881234986 +cycle= 10 E= -74.7967183916789 delta_E= -6.39e-13 |g|= 5.35e-08 |ddm|= 1.23e-06 + CPU time for cycle= 10 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=7.57278e-08 +diis-c [-1.63368556e-15 -1.09052071e-01 1.09681655e+00 3.72023677e-06 + -2.37091256e-05 7.76908735e-05 -1.95414289e-04 -1.00079867e-04 + 1.24733098e-02] +alpha HOMO (B3u) = -0.612750464722246 LUMO (Ag) = 0.180430838451359 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891089341 LUMO = 0.180430838451359 + mo_energy = [-20.71919337 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.1315996 ] +alpha-B1g nocc = 0 + mo_energy = [0.94667456 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667456 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358054503994 LUMO = 0.183645384933245 + mo_energy = [-0.71035805 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358054503993 LUMO = 0.183645384933245 + mo_energy = [-0.71035805 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750464722246 LUMO = 0.196584792772048 + mo_energy = [-0.61275046 0.19658479 1.29964089 39.15204319] +beta-Ag nocc = 2 HOMO = -1.08182950022997 LUMO = 0.198277598774392 + mo_energy = [-20.63994848 -1.0818295 0.1982776 0.98295852 0.99341313 + 1.72441786 3.55701709 3.58366922 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341313 3.58366922] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.52000159638589 LUMO = 0.203030300743096 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831695058 Ecoul = 28.379929925271675 +cycle= 11 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 5.15e-09 |ddm|= 6.71e-08 + CPU time for cycle= 11 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=7.28246e-09 +Linear dependence found in DIIS error vectors. +diis-c [-6.98113414e-16 -4.67450957e-02 4.98357881e-01 5.43762504e-01 + -1.46279927e-06 9.43145443e-06 -6.88167567e-05 1.20163682e-04 + 4.56539557e-03] +alpha HOMO (B3u) = -0.61275046658936 LUMO (Ag) = 0.180430838119203 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891357735 LUMO = 0.180430838119203 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667456 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667456 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358057009778 LUMO = 0.183645384833769 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358057009777 LUMO = 0.183645384833769 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046658936 LUMO = 0.196584792681542 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950232816 LUMO = 0.198277598457172 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341313 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341313 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.52000159727666 LUMO = 0.203030300677142 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.005669 +E1 = -103.17664832103998 Ecoul = 28.379929929361033 +cycle= 12 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.4e-09 |ddm|= 4.07e-09 + CPU time for cycle= 12 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.8037e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.78079396e-16 -3.06717422e-02 3.23705575e-01 3.51612161e-01 + 3.52291616e-01 2.16304636e-06 -3.85658210e-05 8.03905966e-05 + 3.01840300e-03] +alpha HOMO (B3u) = -0.612750467278436 LUMO (Ag) = 0.180430837814126 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447178 LUMO = 0.180430837814126 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358057291836 LUMO = 0.183645384777573 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358057291834 LUMO = 0.183645384777573 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750467278436 LUMO = 0.196584792590685 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950427277 LUMO = 0.198277598206332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.189409 ] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.5200015982787 LUMO = 0.203030300550257 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388167] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664832159463 Ecoul = 28.37992992991571 +cycle= 13 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.15e-09 |ddm|= 3.99e-09 + CPU time for cycle= 13 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04084e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.58808473e-16 -2.49827172e-02 2.38254276e-01 2.60868004e-01 + 2.61470949e-01 2.61778763e-01 -1.90133805e-05 1.21867535e-05 + 2.61755247e-03] +alpha HOMO (B3u) = -0.612750467631726 LUMO (Ag) = 0.180430837726489 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891505518 LUMO = 0.180430837726489 + mo_energy = [-20.71919338 -1.42234892 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358057710352 LUMO = 0.183645384726648 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358057710349 LUMO = 0.183645384726648 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750467631726 LUMO = 0.196584792569373 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950429143 LUMO = 0.198277598138139 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.189409 ] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001597915936 LUMO = 0.203030300606998 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388167] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483214509 Ecoul = 28.37992992977195 +cycle= 14 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.89e-09 |ddm|= 1.76e-09 + CPU time for cycle= 14 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.6756e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.07322649e-16 -2.22599785e-02 1.87055288e-01 2.07491632e-01 + 2.08116877e-01 2.08419950e-01 2.08438374e-01 -1.03043013e-04 + 2.84090168e-03] +alpha HOMO (B3u) = -0.612750466746221 LUMO (Ag) = 0.180430837702412 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891473498 LUMO = 0.180430837702412 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358057707427 LUMO = 0.183645384732394 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358057707424 LUMO = 0.183645384732394 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466746221 LUMO = 0.196584792624054 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950483396 LUMO = 0.198277598167854 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.189409 ] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001599122335 LUMO = 0.203030300496897 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388167] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664832223701 Ecoul = 28.379929930558074 +cycle= 15 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.76e-09 |ddm|= 2.82e-09 + CPU time for cycle= 15 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.49515e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.36918952e-16 -1.45041738e-02 1.58170715e-01 1.70562321e-01 + 1.70887945e-01 1.71084216e-01 1.71082843e-01 1.71190229e-01 + 1.52590624e-03] +alpha HOMO (B3u) = -0.612750465178417 LUMO (Ag) = 0.180430837664933 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891419139 LUMO = 0.180430837664933 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358057423688 LUMO = 0.183645384727055 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358057423686 LUMO = 0.183645384727055 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750465178417 LUMO = 0.196584792731929 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950459644 LUMO = 0.198277598280601 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.189409 ] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001599709164 LUMO = 0.203030300447223 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388167] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483214139 Ecoul = 28.379929929734978 +cycle= 16 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.48e-09 |ddm|= 3.37e-09 + CPU time for cycle= 16 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50178e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.24075199e-16 -2.60725544e-03 1.40884063e-01 1.43670345e-01 + 1.43608982e-01 1.43615617e-01 1.43589469e-01 1.43599477e-01 + 1.43639303e-01] +alpha HOMO (B3u) = -0.612750466042569 LUMO (Ag) = 0.180430837815565 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891408993 LUMO = 0.180430837815565 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358057250746 LUMO = 0.183645384784227 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358057250743 LUMO = 0.183645384784227 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466042569 LUMO = 0.196584792669331 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950385551 LUMO = 0.198277598398923 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341313 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341313 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001599283823 LUMO = 0.203030300488404 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388167] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664832205992 Ecoul = 28.37992993038097 +cycle= 17 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.25e-09 |ddm|= 2.78e-09 + CPU time for cycle= 17 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18391e-09 +Linear dependence found in DIIS error vectors. +diis-c [9.95255666e-17 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466136171 LUMO (Ag) = 0.180430837823427 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891425561 LUMO = 0.180430837823427 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358057553268 LUMO = 0.183645384748445 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358057553269 LUMO = 0.183645384748445 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466136171 LUMO = 0.196584792689432 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950389118 LUMO = 0.198277598304233 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341313 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341313 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.52000159868641 LUMO = 0.203030300560579 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388167] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483212688 Ecoul = 28.379929929589853 +cycle= 18 E= -74.796718391679 delta_E= 0 |g|= 2.11e-09 |ddm|= 1.66e-09 + CPU time for cycle= 18 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98996e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466143557 LUMO (Ag) = 0.180430837670607 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891406712 LUMO = 0.180430837670607 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056635949 LUMO = 0.183645384764886 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056635948 LUMO = 0.183645384764886 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466143557 LUMO = 0.196584792611502 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950408196 LUMO = 0.1982775981861 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341313 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341313 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598064097 LUMO = 0.203030300565207 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831782699 Ecoul = 28.379929926148073 +cycle= 19 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 7.41e-10 |ddm|= 1.45e-09 + CPU time for cycle= 19 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.04846e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466126939 LUMO (Ag) = 0.180430837651201 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891408979 LUMO = 0.180430837651201 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056618046 LUMO = 0.183645384761007 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056618045 LUMO = 0.183645384761007 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466126939 LUMO = 0.196584792608102 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950414226 LUMO = 0.198277598170602 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341313 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341313 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598051359 LUMO = 0.203030300565979 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831759768 Ecoul = 28.379929925918766 +cycle= 20 E= -74.7967183916789 delta_E= 0 |g|= 6.41e-10 |ddm|= 1.55e-10 + CPU time for cycle= 20 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=9.0631e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466127654 LUMO (Ag) = 0.180430837631869 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891412423 LUMO = 0.180430837631869 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056620318 LUMO = 0.183645384758305 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056620317 LUMO = 0.183645384758304 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466127654 LUMO = 0.196584792604639 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950425885 LUMO = 0.198277598158191 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341313 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341313 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598131829 LUMO = 0.203030300557595 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831758609 Ecoul = 28.379929925907184 +cycle= 21 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.58e-10 |ddm|= 2.61e-10 + CPU time for cycle= 21 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.8907e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466142181 LUMO (Ag) = 0.180430837619068 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891417295 LUMO = 0.180430837619068 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056655912 LUMO = 0.183645384754597 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805665591 LUMO = 0.183645384754597 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466142181 LUMO = 0.196584792602681 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950433049 LUMO = 0.198277598150801 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341313 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341313 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.52000159819152 LUMO = 0.20303030055323 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831766484 Ecoul = 28.379929925985905 +cycle= 22 E= -74.7967183916789 delta_E= -4.26e-14 |g|= 5.19e-10 |ddm|= 9.61e-11 + CPU time for cycle= 22 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.33614e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466133627 LUMO (Ag) = 0.18043083760802 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891419627 LUMO = 0.18043083760802 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056672042 LUMO = 0.183645384753116 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056672042 LUMO = 0.183645384753116 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466133627 LUMO = 0.196584792601672 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.081829504416 LUMO = 0.198277598146165 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598288938 LUMO = 0.203030300544249 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177623 Ecoul = 28.379929926083364 +cycle= 23 E= -74.7967183916789 delta_E= 0 |g|= 4.97e-10 |ddm|= 1.66e-10 + CPU time for cycle= 23 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.03097e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466194842 LUMO (Ag) = 0.180430837597317 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891425672 LUMO = 0.180430837597317 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056707964 LUMO = 0.183645384750201 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056707967 LUMO = 0.183645384750201 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466194842 LUMO = 0.196584792596562 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950448059 LUMO = 0.198277598137919 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598322711 LUMO = 0.203030300541747 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831785994 Ecoul = 28.379929926181006 +cycle= 24 E= -74.7967183916789 delta_E= 0 |g|= 4.47e-10 |ddm|= 8.25e-11 + CPU time for cycle= 24 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.31736e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466327472 LUMO (Ag) = 0.180430837591031 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891432533 LUMO = 0.180430837591031 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056732358 LUMO = 0.183645384748733 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056732354 LUMO = 0.183645384748733 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466327472 LUMO = 0.196584792585943 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950451888 LUMO = 0.198277598126139 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598280898 LUMO = 0.203030300545468 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831789143 Ecoul = 28.379929926212498 +cycle= 25 E= -74.7967183916789 delta_E= 0 |g|= 3.41e-10 |ddm|= 2.73e-10 + CPU time for cycle= 25 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.82013e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466413374 LUMO (Ag) = 0.180430837578379 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891439459 LUMO = 0.180430837578379 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056765921 LUMO = 0.183645384744857 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805676592 LUMO = 0.183645384744857 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466413374 LUMO = 0.19658479257896 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950459775 LUMO = 0.198277598109756 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598273086 LUMO = 0.203030300546155 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831790675 Ecoul = 28.379929926227828 +cycle= 26 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.58e-10 |ddm|= 1.31e-10 + CPU time for cycle= 26 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64289e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046648165 LUMO (Ag) = 0.180430837565821 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891444276 LUMO = 0.180430837565821 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056772652 LUMO = 0.183645384743392 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056772649 LUMO = 0.183645384743392 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046648165 LUMO = 0.196584792571512 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950467455 LUMO = 0.198277598098095 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598293938 LUMO = 0.20303030054293 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831792472 Ecoul = 28.379929926245786 +cycle= 27 E= -74.7967183916789 delta_E= 0 |g|= 1.81e-10 |ddm|= 1.37e-10 + CPU time for cycle= 27 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.55976e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466486704 LUMO (Ag) = 0.180430837563401 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891444377 LUMO = 0.180430837563401 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056764353 LUMO = 0.183645384743484 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056764354 LUMO = 0.183645384743484 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466486704 LUMO = 0.19658479257026 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950468694 LUMO = 0.198277598095835 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598292524 LUMO = 0.203030300542624 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483178916 Ecoul = 28.37992992621267 +cycle= 28 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 1.61e-10 |ddm|= 4.06e-11 + CPU time for cycle= 28 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.27853e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466489923 LUMO (Ag) = 0.180430837561782 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891444166 LUMO = 0.180430837561782 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056754233 LUMO = 0.183645384743826 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056754231 LUMO = 0.183645384743826 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466489923 LUMO = 0.196584792569203 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950469506 LUMO = 0.198277598094291 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598289803 LUMO = 0.203030300542381 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831785802 Ecoul = 28.379929926179123 +cycle= 29 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 1.44e-10 |ddm|= 3.36e-11 + CPU time for cycle= 29 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.04182e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466496048 LUMO (Ag) = 0.180430837560648 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4223489144409 LUMO = 0.180430837560648 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056746034 LUMO = 0.183645384744123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056746036 LUMO = 0.183645384744123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466496048 LUMO = 0.196584792568099 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950469981 LUMO = 0.19827759809293 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598283669 LUMO = 0.203030300542548 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831782864 Ecoul = 28.37992992614967 +cycle= 30 E= -74.796718391679 delta_E= -7.11e-14 |g|= 1.28e-10 |ddm|= 2.27e-11 + CPU time for cycle= 30 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.81618e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466505249 LUMO (Ag) = 0.180430837559655 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891444157 LUMO = 0.180430837559655 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056739109 LUMO = 0.183645384744406 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056739107 LUMO = 0.183645384744406 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466505249 LUMO = 0.196584792566844 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950470455 LUMO = 0.198277598091496 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598276808 LUMO = 0.203030300542795 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831780397 Ecoul = 28.37992992612502 +cycle= 31 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.12e-10 |ddm|= 2.77e-11 + CPU time for cycle= 31 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.58199e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466519505 LUMO (Ag) = 0.180430837558787 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4223489144453 LUMO = 0.180430837558787 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056734758 LUMO = 0.18364538474455 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056734758 LUMO = 0.18364538474455 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466519505 LUMO = 0.196584792565358 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950470808 LUMO = 0.198277598089824 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598266342 LUMO = 0.20303030054346 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831778333 Ecoul = 28.379929926104335 +cycle= 32 E= -74.796718391679 delta_E= -4.26e-14 |g|= 9.33e-11 |ddm|= 3.74e-11 + CPU time for cycle= 32 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.31911e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466534785 LUMO (Ag) = 0.180430837557948 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891445013 LUMO = 0.180430837557948 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056731955 LUMO = 0.183645384744633 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056731956 LUMO = 0.183645384744633 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466534785 LUMO = 0.196584792563877 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950471232 LUMO = 0.198277598088109 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598256839 LUMO = 0.203030300544078 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831776794 Ecoul = 28.37992992608899 +cycle= 33 E= -74.796718391679 delta_E= 4.26e-14 |g|= 7.54e-11 |ddm|= 3.73e-11 + CPU time for cycle= 33 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.06572e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466544997 LUMO (Ag) = 0.180430837557038 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891445368 LUMO = 0.180430837557038 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056729782 LUMO = 0.183645384744673 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056729782 LUMO = 0.183645384744673 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466544997 LUMO = 0.196584792562816 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.081829504718 LUMO = 0.198277598086691 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598252441 LUMO = 0.20303030054426 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831775764 Ecoul = 28.379929926078734 +cycle= 34 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 6.28e-11 |ddm|= 2.31e-11 + CPU time for cycle= 34 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=8.88332e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466552988 LUMO (Ag) = 0.180430837556316 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891445639 LUMO = 0.180430837556316 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056728028 LUMO = 0.183645384744757 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672803 LUMO = 0.183645384744757 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466552988 LUMO = 0.196584792561961 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950472312 LUMO = 0.198277598085715 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598250916 LUMO = 0.20303030054421 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831775303 Ecoul = 28.37992992607414 +cycle= 35 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.36e-11 |ddm|= 1.74e-11 + CPU time for cycle= 35 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.57325e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046655952 LUMO (Ag) = 0.18043083755584 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891445911 LUMO = 0.18043083755584 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056727806 LUMO = 0.183645384744772 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056727809 LUMO = 0.183645384744772 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046655952 LUMO = 0.196584792561343 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950472686 LUMO = 0.198277598085009 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598249974 LUMO = 0.203030300544206 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831775275 Ecoul = 28.3799299260738 +cycle= 36 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.71e-11 |ddm|= 1.32e-11 + CPU time for cycle= 36 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.65882e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466565649 LUMO (Ag) = 0.180430837555475 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891446151 LUMO = 0.180430837555475 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056727558 LUMO = 0.183645384744796 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672756 LUMO = 0.183645384744796 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466565649 LUMO = 0.196584792560777 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950472975 LUMO = 0.198277598084399 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598248562 LUMO = 0.203030300544254 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831775211 Ecoul = 28.37992992607319 +cycle= 37 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.11e-11 |ddm|= 1.28e-11 + CPU time for cycle= 37 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.81543e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466571383 LUMO (Ag) = 0.180430837555206 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891446363 LUMO = 0.180430837555206 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056727288 LUMO = 0.183645384744824 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056727291 LUMO = 0.183645384744824 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466571383 LUMO = 0.19658479256026 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473181 LUMO = 0.198277598083872 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598246634 LUMO = 0.203030300544359 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831775103 Ecoul = 28.3799299260721 +cycle= 38 E= -74.7967183916789 delta_E= 0 |g|= 3.55e-11 |ddm|= 1.25e-11 + CPU time for cycle= 38 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.02719e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466576577 LUMO (Ag) = 0.180430837555007 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891446543 LUMO = 0.180430837555007 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056726949 LUMO = 0.183645384744856 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672695 LUMO = 0.183645384744856 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466576577 LUMO = 0.196584792559796 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.0818295047333 LUMO = 0.198277598083416 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598244483 LUMO = 0.203030300544492 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831774957 Ecoul = 28.379929926070634 +cycle= 39 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.04e-11 |ddm|= 1.16e-11 + CPU time for cycle= 39 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30508e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046658114 LUMO (Ag) = 0.180430837554868 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891446693 LUMO = 0.180430837554868 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056726587 LUMO = 0.183645384744889 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056726587 LUMO = 0.18364538474489 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046658114 LUMO = 0.196584792559392 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473431 LUMO = 0.198277598083031 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598242277 LUMO = 0.203030300544639 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831774786 Ecoul = 28.379929926068936 +cycle= 40 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.59e-11 |ddm|= 1.05e-11 + CPU time for cycle= 40 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.66354e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466584822 LUMO (Ag) = 0.180430837554768 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891446803 LUMO = 0.180430837554768 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056726159 LUMO = 0.183645384744927 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056726157 LUMO = 0.183645384744927 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466584822 LUMO = 0.196584792559061 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473505 LUMO = 0.19827759808273 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598240403 LUMO = 0.203030300544759 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831774616 Ecoul = 28.379929926067245 +cycle= 41 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.22e-11 |ddm|= 8.65e-12 + CPU time for cycle= 41 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13779e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466587643 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891446879 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056725705 LUMO = 0.183645384744965 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056725703 LUMO = 0.183645384744965 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466587643 LUMO = 0.196584792558801 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473561 LUMO = 0.198277598082502 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598238954 LUMO = 0.203030300544847 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831774471 Ecoul = 28.379929926065792 +cycle= 42 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 1.93e-11 |ddm|= 6.75e-12 + CPU time for cycle= 42 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72962e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466589975 LUMO (Ag) = 0.180430837554657 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891446936 LUMO = 0.180430837554657 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056725294 LUMO = 0.183645384745002 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056725292 LUMO = 0.183645384745002 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466589975 LUMO = 0.196584792558588 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473593 LUMO = 0.198277598082332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598237674 LUMO = 0.203030300544928 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831774343 Ecoul = 28.3799299260645 +cycle= 43 E= -74.7967183916789 delta_E= 0 |g|= 1.69e-11 |ddm|= 5.71e-12 + CPU time for cycle= 43 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.39174e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466592016 LUMO (Ag) = 0.180430837554632 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891446989 LUMO = 0.180430837554632 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724993 LUMO = 0.183645384745032 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724991 LUMO = 0.183645384745032 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466592016 LUMO = 0.196584792558406 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.0818295047361 LUMO = 0.19827759808219 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598236457 LUMO = 0.203030300545011 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831774235 Ecoul = 28.379929926063433 +cycle= 44 E= -74.7967183916789 delta_E= 0 |g|= 1.48e-11 |ddm|= 5.03e-12 + CPU time for cycle= 44 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.09882e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466593888 LUMO (Ag) = 0.18043083755462 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447039 LUMO = 0.18043083755462 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724777 LUMO = 0.183645384745055 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724778 LUMO = 0.183645384745055 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466593888 LUMO = 0.196584792558244 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473619 LUMO = 0.198277598082068 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598235321 LUMO = 0.203030300545092 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831774152 Ecoul = 28.379929926062566 +cycle= 45 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.3e-11 |ddm|= 4.57e-12 + CPU time for cycle= 45 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.83471e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466595584 LUMO (Ag) = 0.18043083755461 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447087 LUMO = 0.18043083755461 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724633 LUMO = 0.183645384745073 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724632 LUMO = 0.183645384745073 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466595584 LUMO = 0.1965847925581 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473624 LUMO = 0.198277598081959 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598234291 LUMO = 0.203030300545169 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831774081 Ecoul = 28.379929926061898 +cycle= 46 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.13e-11 |ddm|= 4.11e-12 + CPU time for cycle= 46 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.59994e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466597074 LUMO (Ag) = 0.180430837554605 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447132 LUMO = 0.180430837554605 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724537 LUMO = 0.183645384745087 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724536 LUMO = 0.183645384745087 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466597074 LUMO = 0.196584792557976 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473627 LUMO = 0.198277598081863 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598233373 LUMO = 0.203030300545239 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831774033 Ecoul = 28.379929926061422 +cycle= 47 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 9.87e-12 |ddm|= 3.6e-12 + CPU time for cycle= 47 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.39552e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466598372 LUMO (Ag) = 0.180430837554602 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447171 LUMO = 0.180430837554602 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724472 LUMO = 0.183645384745099 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724471 LUMO = 0.183645384745099 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466598372 LUMO = 0.196584792557869 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473627 LUMO = 0.198277598081785 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598232573 LUMO = 0.203030300545301 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773993 Ecoul = 28.37992992606101 +cycle= 48 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 8.63e-12 |ddm|= 3.12e-12 + CPU time for cycle= 48 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.22009e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466599471 LUMO (Ag) = 0.180430837554602 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447204 LUMO = 0.180430837554602 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724427 LUMO = 0.183645384745108 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724424 LUMO = 0.183645384745108 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466599471 LUMO = 0.196584792557779 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473626 LUMO = 0.19827759808172 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598231889 LUMO = 0.203030300545354 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773962 Ecoul = 28.379929926060726 +cycle= 49 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 7.58e-12 |ddm|= 2.65e-12 + CPU time for cycle= 49 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=1.07172e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466600413 LUMO (Ag) = 0.180430837554604 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447234 LUMO = 0.180430837554604 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724396 LUMO = 0.183645384745116 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724393 LUMO = 0.183645384745116 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466600413 LUMO = 0.196584792557703 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473623 LUMO = 0.198277598081665 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598231291 LUMO = 0.203030300545402 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177393 Ecoul = 28.379929926060434 +cycle= 50 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 6.68e-12 |ddm|= 2.27e-12 + CPU time for cycle= 50 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=9.45208e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466601238 LUMO (Ag) = 0.180430837554608 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447259 LUMO = 0.180430837554608 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724379 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724379 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466601238 LUMO = 0.196584792557637 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473618 LUMO = 0.198277598081619 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598230749 LUMO = 0.203030300545446 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773914 Ecoul = 28.379929926060235 +cycle= 51 E= -74.7967183916789 delta_E= -2.84e-14 |g|= 5.9e-12 |ddm|= 2e-12 + CPU time for cycle= 51 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=8.33958e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466601958 LUMO (Ag) = 0.180430837554614 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447281 LUMO = 0.180430837554614 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724373 LUMO = 0.183645384745126 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724372 LUMO = 0.183645384745126 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466601958 LUMO = 0.19658479255758 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473611 LUMO = 0.19827759808158 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598230253 LUMO = 0.203030300545487 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773898 Ecoul = 28.379929926060043 +cycle= 52 E= -74.7967183916789 delta_E= -4.26e-14 |g|= 5.2e-12 |ddm|= 1.76e-12 + CPU time for cycle= 52 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.35776e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466602594 LUMO (Ag) = 0.180430837554621 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447302 LUMO = 0.180430837554621 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724374 LUMO = 0.18364538474513 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724372 LUMO = 0.18364538474513 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466602594 LUMO = 0.196584792557531 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473604 LUMO = 0.19827759808155 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598229802 LUMO = 0.203030300545526 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773877 Ecoul = 28.37992992605986 +cycle= 53 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.59e-12 |ddm|= 1.55e-12 + CPU time for cycle= 53 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.48882e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466603148 LUMO (Ag) = 0.180430837554624 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4223489144732 LUMO = 0.180430837554624 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724376 LUMO = 0.183645384745133 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724377 LUMO = 0.183645384745132 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466603148 LUMO = 0.196584792557488 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473596 LUMO = 0.19827759808152 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598229398 LUMO = 0.20303030054556 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773864 Ecoul = 28.379929926059727 +cycle= 54 E= -74.7967183916789 delta_E= 0 |g|= 4.05e-12 |ddm|= 1.36e-12 + CPU time for cycle= 54 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.72635e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466603629 LUMO (Ag) = 0.180430837554631 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447336 LUMO = 0.180430837554631 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724386 LUMO = 0.183645384745135 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724387 LUMO = 0.183645384745135 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466603629 LUMO = 0.196584792557451 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473588 LUMO = 0.198277598081495 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598229037 LUMO = 0.203030300545592 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773851 Ecoul = 28.379929926059585 +cycle= 55 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.58e-12 |ddm|= 1.18e-12 + CPU time for cycle= 55 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.06047e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466604045 LUMO (Ag) = 0.180430837554638 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4223489144735 LUMO = 0.180430837554638 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724398 LUMO = 0.183645384745137 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724397 LUMO = 0.183645384745136 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466604045 LUMO = 0.19658479255742 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473581 LUMO = 0.198277598081475 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598228718 LUMO = 0.20303030054562 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773845 Ecoul = 28.37992992605949 +cycle= 56 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.17e-12 |ddm|= 1.03e-12 + CPU time for cycle= 56 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47882e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660441 LUMO (Ag) = 0.180430837554643 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447362 LUMO = 0.180430837554643 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724414 LUMO = 0.183645384745137 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724412 LUMO = 0.183645384745137 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660441 LUMO = 0.196584792557393 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473573 LUMO = 0.198277598081458 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598228432 LUMO = 0.203030300545645 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773834 Ecoul = 28.379929926059386 +cycle= 57 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.81e-12 |ddm|= 9e-13 + CPU time for cycle= 57 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9693e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466604726 LUMO (Ag) = 0.180430837554649 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447373 LUMO = 0.180430837554649 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672443 LUMO = 0.183645384745138 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672443 LUMO = 0.183645384745138 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466604726 LUMO = 0.19658479255737 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473567 LUMO = 0.198277598081442 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598228181 LUMO = 0.203030300545668 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773826 Ecoul = 28.379929926059308 +cycle= 58 E= -74.796718391679 delta_E= 0 |g|= 2.49e-12 |ddm|= 7.83e-13 + CPU time for cycle= 58 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52292e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466605009 LUMO (Ag) = 0.180430837554654 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447383 LUMO = 0.180430837554654 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724448 LUMO = 0.183645384745138 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724446 LUMO = 0.183645384745138 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466605009 LUMO = 0.19658479255735 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.0818295047356 LUMO = 0.198277598081429 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598227954 LUMO = 0.203030300545689 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773817 Ecoul = 28.379929926059233 +cycle= 59 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.21e-12 |ddm|= 6.95e-13 + CPU time for cycle= 59 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.12316e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466605255 LUMO (Ag) = 0.180430837554658 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447392 LUMO = 0.180430837554658 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724467 LUMO = 0.183645384745138 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724467 LUMO = 0.183645384745138 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466605255 LUMO = 0.196584792557332 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473554 LUMO = 0.198277598081419 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598227752 LUMO = 0.203030300545708 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773811 Ecoul = 28.37992992605917 +cycle= 60 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.96e-12 |ddm|= 6.08e-13 + CPU time for cycle= 60 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77168e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466605473 LUMO (Ag) = 0.180430837554663 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.422348914474 LUMO = 0.180430837554663 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724486 LUMO = 0.183645384745138 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724486 LUMO = 0.183645384745138 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466605473 LUMO = 0.196584792557316 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473549 LUMO = 0.198277598081407 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598227569 LUMO = 0.203030300545724 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773804 Ecoul = 28.3799299260591 +cycle= 61 E= -74.796718391679 delta_E= 0 |g|= 1.74e-12 |ddm|= 5.35e-13 + CPU time for cycle= 61 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.46096e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466605661 LUMO (Ag) = 0.180430837554667 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447407 LUMO = 0.180430837554667 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724507 LUMO = 0.183645384745137 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724506 LUMO = 0.183645384745137 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466605661 LUMO = 0.196584792557303 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473544 LUMO = 0.1982775980814 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598227408 LUMO = 0.20303030054574 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773803 Ecoul = 28.37992992605907 +cycle= 62 E= -74.796718391679 delta_E= 0 |g|= 1.55e-12 |ddm|= 4.69e-13 + CPU time for cycle= 62 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.18418e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466605832 LUMO (Ag) = 0.180430837554669 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447414 LUMO = 0.180430837554669 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724526 LUMO = 0.183645384745137 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724528 LUMO = 0.183645384745137 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466605832 LUMO = 0.196584792557292 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473539 LUMO = 0.198277598081391 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598227261 LUMO = 0.203030300545753 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.176648317738 Ecoul = 28.379929926059035 +cycle= 63 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.37e-12 |ddm|= 4.15e-13 + CPU time for cycle= 63 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.93765e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466605972 LUMO (Ag) = 0.180430837554672 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447419 LUMO = 0.180430837554672 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724542 LUMO = 0.183645384745136 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724546 LUMO = 0.183645384745136 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466605972 LUMO = 0.196584792557282 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473535 LUMO = 0.198277598081384 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598227135 LUMO = 0.203030300545766 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773793 Ecoul = 28.379929926058978 +cycle= 64 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.22e-12 |ddm|= 3.66e-13 + CPU time for cycle= 64 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.72522e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606101 LUMO (Ag) = 0.180430837554676 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447424 LUMO = 0.180430837554676 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724563 LUMO = 0.183645384745135 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724561 LUMO = 0.183645384745135 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606101 LUMO = 0.196584792557273 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473531 LUMO = 0.198277598081379 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598227018 LUMO = 0.203030300545777 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773797 Ecoul = 28.37992992605897 +cycle= 65 E= -74.796718391679 delta_E= -5.68e-14 |g|= 1.09e-12 |ddm|= 3.26e-13 + CPU time for cycle= 65 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=1.53623e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606216 LUMO (Ag) = 0.180430837554677 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447429 LUMO = 0.180430837554677 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724578 LUMO = 0.183645384745135 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724578 LUMO = 0.183645384745134 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606216 LUMO = 0.196584792557265 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473526 LUMO = 0.198277598081374 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226917 LUMO = 0.203030300545786 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773794 Ecoul = 28.379929926058942 +cycle= 66 E= -74.796718391679 delta_E= 0 |g|= 9.66e-13 |ddm|= 2.9e-13 + CPU time for cycle= 66 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.36729e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606314 LUMO (Ag) = 0.18043083755468 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447433 LUMO = 0.18043083755468 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724594 LUMO = 0.183645384745134 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724593 LUMO = 0.183645384745134 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606314 LUMO = 0.196584792557258 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473524 LUMO = 0.198277598081369 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226823 LUMO = 0.203030300545795 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773791 Ecoul = 28.37992992605893 +cycle= 67 E= -74.796718391679 delta_E= 2.84e-14 |g|= 8.59e-13 |ddm|= 2.64e-13 + CPU time for cycle= 67 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=1.21444e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606403 LUMO (Ag) = 0.180430837554684 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447436 LUMO = 0.180430837554684 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724608 LUMO = 0.183645384745133 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724607 LUMO = 0.183645384745133 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606403 LUMO = 0.196584792557253 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473521 LUMO = 0.198277598081366 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226743 LUMO = 0.203030300545803 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773786 Ecoul = 28.37992992605888 +cycle= 68 E= -74.796718391679 delta_E= 0 |g|= 7.64e-13 |ddm|= 2.31e-13 + CPU time for cycle= 68 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=1.08108e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660648 LUMO (Ag) = 0.180430837554684 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4223489144744 LUMO = 0.180430837554684 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724621 LUMO = 0.183645384745132 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724621 LUMO = 0.183645384745132 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660648 LUMO = 0.196584792557248 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473518 LUMO = 0.198277598081362 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.52000159822667 LUMO = 0.203030300545811 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773783 Ecoul = 28.379929926058878 +cycle= 69 E= -74.796718391679 delta_E= 2.84e-14 |g|= 6.81e-13 |ddm|= 2.07e-13 + CPU time for cycle= 69 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=9.63166e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606549 LUMO (Ag) = 0.180430837554686 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447442 LUMO = 0.180430837554686 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724633 LUMO = 0.183645384745132 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724633 LUMO = 0.183645384745131 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606549 LUMO = 0.196584792557243 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473515 LUMO = 0.198277598081358 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226605 LUMO = 0.203030300545817 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177378 Ecoul = 28.37992992605883 +cycle= 70 E= -74.796718391679 delta_E= -2.84e-14 |g|= 6.06e-13 |ddm|= 1.85e-13 + CPU time for cycle= 70 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=8.58385e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660661 LUMO (Ag) = 0.180430837554687 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447445 LUMO = 0.180430837554687 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724644 LUMO = 0.183645384745131 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724644 LUMO = 0.18364538474513 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660661 LUMO = 0.196584792557239 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473513 LUMO = 0.198277598081354 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226547 LUMO = 0.203030300545822 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177378 Ecoul = 28.37992992605883 +cycle= 71 E= -74.796718391679 delta_E= 0 |g|= 5.41e-13 |ddm|= 1.65e-13 + CPU time for cycle= 71 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.65317e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606664 LUMO (Ag) = 0.180430837554687 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447448 LUMO = 0.180430837554687 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724656 LUMO = 0.183645384745131 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724656 LUMO = 0.18364538474513 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606664 LUMO = 0.196584792557235 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473512 LUMO = 0.198277598081352 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226493 LUMO = 0.203030300545827 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773779 Ecoul = 28.37992992605883 +cycle= 72 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.81e-13 |ddm|= 1.48e-13 + CPU time for cycle= 72 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.82254e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606708 LUMO (Ag) = 0.180430837554689 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4223489144745 LUMO = 0.180430837554689 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724665 LUMO = 0.183645384745131 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724665 LUMO = 0.183645384745129 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606708 LUMO = 0.196584792557233 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473509 LUMO = 0.198277598081353 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226449 LUMO = 0.203030300545832 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773777 Ecoul = 28.37992992605879 +cycle= 73 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.27e-13 |ddm|= 1.34e-13 + CPU time for cycle= 73 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.05308e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606751 LUMO (Ag) = 0.180430837554692 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447451 LUMO = 0.180430837554692 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724674 LUMO = 0.18364538474513 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724675 LUMO = 0.183645384745129 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606751 LUMO = 0.19658479255723 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473508 LUMO = 0.198277598081349 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226409 LUMO = 0.203030300545837 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.3799299260588 +cycle= 74 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.83e-13 |ddm|= 1.15e-13 + CPU time for cycle= 74 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.41645e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606787 LUMO (Ag) = 0.180430837554691 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447453 LUMO = 0.180430837554691 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724683 LUMO = 0.18364538474513 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724682 LUMO = 0.183645384745128 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606787 LUMO = 0.196584792557228 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473506 LUMO = 0.198277598081347 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226371 LUMO = 0.20303030054584 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773777 Ecoul = 28.379929926058796 +cycle= 75 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.4e-13 |ddm|= 1.08e-13 + CPU time for cycle= 75 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.81783e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660682 LUMO (Ag) = 0.18043083755469 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447454 LUMO = 0.18043083755469 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724691 LUMO = 0.183645384745129 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724693 LUMO = 0.183645384745128 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660682 LUMO = 0.196584792557226 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473505 LUMO = 0.198277598081344 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226338 LUMO = 0.203030300545844 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177378 Ecoul = 28.379929926058814 +cycle= 76 E= -74.796718391679 delta_E= 0 |g|= 3.04e-13 |ddm|= 9.25e-14 + CPU time for cycle= 76 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30556e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660685 LUMO (Ag) = 0.180430837554693 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447455 LUMO = 0.180430837554693 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724697 LUMO = 0.183645384745128 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724699 LUMO = 0.183645384745127 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660685 LUMO = 0.196584792557224 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473503 LUMO = 0.198277598081344 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226308 LUMO = 0.203030300545847 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605878 +cycle= 77 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.69e-13 |ddm|= 8.28e-14 + CPU time for cycle= 77 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81773e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606875 LUMO (Ag) = 0.180430837554692 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447457 LUMO = 0.180430837554692 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724704 LUMO = 0.183645384745127 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724704 LUMO = 0.183645384745127 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606875 LUMO = 0.196584792557222 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473502 LUMO = 0.198277598081342 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226282 LUMO = 0.203030300545849 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773777 Ecoul = 28.379929926058786 +cycle= 78 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.4e-13 |ddm|= 7.59e-14 + CPU time for cycle= 78 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39311e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606899 LUMO (Ag) = 0.180430837554694 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447458 LUMO = 0.180430837554694 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672471 LUMO = 0.183645384745127 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672471 LUMO = 0.183645384745126 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606899 LUMO = 0.196584792557222 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473502 LUMO = 0.198277598081341 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226259 LUMO = 0.203030300545852 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058782 +cycle= 79 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.17e-13 |ddm|= 6.63e-14 + CPU time for cycle= 79 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.06931e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606917 LUMO (Ag) = 0.180430837554694 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447459 LUMO = 0.180430837554694 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724714 LUMO = 0.183645384745127 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724715 LUMO = 0.183645384745126 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606917 LUMO = 0.19658479255722 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473501 LUMO = 0.19827759808134 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226237 LUMO = 0.203030300545855 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605877 +cycle= 80 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.92e-13 |ddm|= 5.93e-14 + CPU time for cycle= 80 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72267e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606934 LUMO (Ag) = 0.180430837554695 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4223489144746 LUMO = 0.180430837554695 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724718 LUMO = 0.183645384745126 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724721 LUMO = 0.183645384745126 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606934 LUMO = 0.19658479255722 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.081829504735 LUMO = 0.198277598081339 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.52000159822622 LUMO = 0.203030300545857 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605878 +cycle= 81 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.7e-13 |ddm|= 5.18e-14 + CPU time for cycle= 81 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.41176e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660695 LUMO (Ag) = 0.180430837554695 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4223489144746 LUMO = 0.180430837554695 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724724 LUMO = 0.183645384745126 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724725 LUMO = 0.183645384745126 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660695 LUMO = 0.196584792557219 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.081829504735 LUMO = 0.19827759808134 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.5200015982262 LUMO = 0.203030300545858 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 82 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.54e-13 |ddm|= 5.24e-14 + CPU time for cycle= 82 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.15815e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606965 LUMO (Ag) = 0.180430837554696 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447462 LUMO = 0.180430837554696 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724728 LUMO = 0.183645384745126 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724728 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606965 LUMO = 0.196584792557218 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473499 LUMO = 0.19827759808134 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226188 LUMO = 0.20303030054586 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058765 +cycle= 83 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.38e-13 |ddm|= 3.92e-14 + CPU time for cycle= 83 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.93674e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606976 LUMO (Ag) = 0.180430837554696 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447462 LUMO = 0.180430837554696 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672473 LUMO = 0.183645384745126 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724731 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606976 LUMO = 0.196584792557217 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473499 LUMO = 0.198277598081339 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226173 LUMO = 0.203030300545861 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058757 +cycle= 84 E= -74.796718391679 delta_E= 0 |g|= 1.25e-13 |ddm|= 4.03e-14 + CPU time for cycle= 84 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.7294e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606988 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447462 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724732 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724735 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606988 LUMO = 0.196584792557217 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473498 LUMO = 0.19827759808134 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226162 LUMO = 0.203030300545862 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 85 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.15e-13 |ddm|= 3.19e-14 + CPU time for cycle= 85 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.62456e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466606996 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447463 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724736 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724737 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466606996 LUMO = 0.196584792557216 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473498 LUMO = 0.198277598081339 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226152 LUMO = 0.203030300545864 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 86 E= -74.796718391679 delta_E= -2.84e-14 |g|= 9.83e-14 |ddm|= 3.09e-14 + CPU time for cycle= 86 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.39347e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607005 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447463 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724738 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724741 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607005 LUMO = 0.196584792557216 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473497 LUMO = 0.198277598081338 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226141 LUMO = 0.203030300545865 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 87 E= -74.796718391679 delta_E= 1.42e-14 |g|= 9.12e-14 |ddm|= 2.83e-14 + CPU time for cycle= 87 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.23242e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607015 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447464 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724743 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724742 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607015 LUMO = 0.196584792557215 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473496 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226133 LUMO = 0.203030300545865 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 88 E= -74.796718391679 delta_E= 1.42e-14 |g|= 8.49e-14 |ddm|= 2.12e-14 + CPU time for cycle= 88 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.23749e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607019 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447464 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724745 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724745 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607019 LUMO = 0.196584792557214 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473496 LUMO = 0.198277598081339 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226126 LUMO = 0.203030300545866 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773777 Ecoul = 28.379929926058765 +cycle= 89 E= -74.796718391679 delta_E= -5.68e-14 |g|= 7.33e-14 |ddm|= 2.24e-14 + CPU time for cycle= 89 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.07366e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607025 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447464 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724744 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724746 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607025 LUMO = 0.196584792557214 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226119 LUMO = 0.203030300545867 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 90 E= -74.796718391679 delta_E= 5.68e-14 |g|= 6.13e-14 |ddm|= 2.18e-14 + CPU time for cycle= 90 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=8.50892e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660703 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447465 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724749 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724749 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660703 LUMO = 0.196584792557214 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473496 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226115 LUMO = 0.203030300545867 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 91 E= -74.796718391679 delta_E= 0 |g|= 7.17e-14 |ddm|= 1.58e-14 + CPU time for cycle= 91 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.05975e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607035 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447464 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724749 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672475 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607035 LUMO = 0.196584792557214 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.52000159822611 LUMO = 0.203030300545868 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 92 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.92e-14 |ddm|= 1.64e-14 + CPU time for cycle= 92 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.2512e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607039 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447465 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724749 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724752 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607039 LUMO = 0.196584792557214 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226102 LUMO = 0.203030300545869 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 93 E= -74.796718391679 delta_E= 0 |g|= 5.1e-14 |ddm|= 1.69e-14 + CPU time for cycle= 93 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.36608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607042 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672475 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724752 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607042 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226098 LUMO = 0.203030300545869 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 94 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.31e-14 |ddm|= 1.5e-14 + CPU time for cycle= 94 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.1975e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607047 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724753 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724753 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607047 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226097 LUMO = 0.20303030054587 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 95 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.4e-14 |ddm|= 1.39e-14 + CPU time for cycle= 95 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.40892e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607051 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724754 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724755 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607051 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226091 LUMO = 0.20303030054587 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 96 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.39e-14 |ddm|= 1.73e-14 + CPU time for cycle= 96 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.57254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607053 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447465 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724755 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724754 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607053 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226088 LUMO = 0.20303030054587 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 97 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.97e-14 |ddm|= 9.33e-15 + CPU time for cycle= 97 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.25829e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607055 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724755 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607055 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226086 LUMO = 0.20303030054587 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 98 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.07e-14 |ddm|= 8.44e-15 + CPU time for cycle= 98 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.08737e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607058 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447465 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724757 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607058 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226083 LUMO = 0.203030300545871 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 99 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.46e-14 |ddm|= 8.88e-15 + CPU time for cycle= 99 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.27437e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607057 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607057 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226082 LUMO = 0.203030300545871 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 100 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.77e-14 |ddm|= 1.62e-14 + CPU time for cycle= 100 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.63065e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660706 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660706 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226079 LUMO = 0.203030300545871 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 101 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.62e-14 |ddm|= 4.88e-15 + CPU time for cycle= 101 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.2194e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607063 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607063 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226077 LUMO = 0.203030300545871 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058697 +cycle= 102 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.22e-14 |ddm|= 1.04e-14 + CPU time for cycle= 102 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90928e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607064 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607064 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226078 LUMO = 0.203030300545871 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 103 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.01e-14 |ddm|= 7.44e-15 + CPU time for cycle= 103 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71402e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607064 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607064 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226077 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 104 E= -74.796718391679 delta_E= 0 |g|= 2.72e-14 |ddm|= 7.77e-15 + CPU time for cycle= 104 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17531e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607066 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607066 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226076 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058725 +cycle= 105 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.63e-14 |ddm|= 1.18e-14 + CPU time for cycle= 105 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33363e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607066 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607066 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226076 LUMO = 0.203030300545871 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 106 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.14e-14 |ddm|= 7.77e-15 + CPU time for cycle= 106 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92255e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607068 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607068 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226072 LUMO = 0.203030300545871 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 107 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.76e-14 |ddm|= 7.11e-15 + CPU time for cycle= 107 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.86451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607066 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607066 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226072 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 108 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.99e-14 |ddm|= 9.44e-15 + CPU time for cycle= 108 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.53684e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607067 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607067 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226071 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 109 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.55e-14 |ddm|= 1.2e-14 + CPU time for cycle= 109 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.94742e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660707 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660707 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226072 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 110 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.1e-14 |ddm|= 1.1e-14 + CPU time for cycle= 110 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.30324e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660707 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660707 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.52000159822607 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 111 E= -74.796718391679 delta_E= 0 |g|= 4.87e-14 |ddm|= 1.1e-14 + CPU time for cycle= 111 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.46614e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607069 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607069 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.52000159822607 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 112 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.35e-14 |ddm|= 3.77e-15 + CPU time for cycle= 112 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.33459e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660707 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660707 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 113 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.9e-14 |ddm|= 4.22e-15 + CPU time for cycle= 113 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.1836e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607069 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607069 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 114 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.41e-14 |ddm|= 2.33e-15 + CPU time for cycle= 114 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31008e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607069 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607069 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226069 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 115 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.62e-14 |ddm|= 4.44e-15 + CPU time for cycle= 115 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53536e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058754 +cycle= 116 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.04e-14 |ddm|= 5.55e-15 + CPU time for cycle= 116 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.71813e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 117 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.74e-14 |ddm|= 5.55e-15 + CPU time for cycle= 117 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.12005e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 118 E= -74.7967183916789 delta_E= 0 |g|= 3.13e-14 |ddm|= 7.66e-15 + CPU time for cycle= 118 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.24737e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 119 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.15e-14 |ddm|= 1.02e-14 + CPU time for cycle= 119 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.03876e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 120 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.29e-14 |ddm|= 5.55e-15 + CPU time for cycle= 120 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42567e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 121 E= -74.796718391679 delta_E= -7.11e-14 |g|= 2.84e-14 |ddm|= 3.33e-15 + CPU time for cycle= 121 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.93494e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 122 E= -74.796718391679 delta_E= 0 |g|= 2.06e-14 |ddm|= 2.55e-15 + CPU time for cycle= 122 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.32041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 123 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.49e-14 |ddm|= 7.22e-15 + CPU time for cycle= 123 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.09451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 124 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.24e-14 |ddm|= 4.66e-15 + CPU time for cycle= 124 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.95911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 125 E= -74.796718391679 delta_E= 0 |g|= 3.34e-14 |ddm|= 5.11e-15 + CPU time for cycle= 125 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.02649e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 126 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.84e-14 |ddm|= 8.44e-15 + CPU time for cycle= 126 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=1.94233e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 127 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.13e-14 |ddm|= 2.66e-15 + CPU time for cycle= 127 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85936e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 128 E= -74.7967183916789 delta_E= 0 |g|= 4.72e-14 |ddm|= 5.33e-15 + CPU time for cycle= 128 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.44484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 129 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.76e-14 |ddm|= 2.44e-15 + CPU time for cycle= 129 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.33313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 130 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.48e-14 |ddm|= 2.44e-15 + CPU time for cycle= 130 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.67685e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 131 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.65e-14 |ddm|= 9.99e-15 + CPU time for cycle= 131 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.60748e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 132 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.81e-14 |ddm|= 1.93e-14 + CPU time for cycle= 132 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 133 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.2e-14 |ddm|= 8.44e-15 + CPU time for cycle= 133 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35199e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 134 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.7e-14 |ddm|= 3.66e-15 + CPU time for cycle= 134 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58426e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 135 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.24e-14 |ddm|= 4.39e-15 + CPU time for cycle= 135 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14925e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 136 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.72e-14 |ddm|= 7.99e-15 + CPU time for cycle= 136 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39566e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 137 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.94e-14 |ddm|= 7.99e-15 + CPU time for cycle= 137 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=6.61756e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 138 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.71e-14 |ddm|= 6.66e-15 + CPU time for cycle= 138 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.83549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058754 +cycle= 139 E= -74.796718391679 delta_E= -7.11e-14 |g|= 3.23e-14 |ddm|= 9.55e-15 + CPU time for cycle= 139 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.80035e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 140 E= -74.796718391679 delta_E= 4.26e-14 |g|= 2.81e-14 |ddm|= 4.88e-15 + CPU time for cycle= 140 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0107e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 141 E= -74.796718391679 delta_E= 0 |g|= 3.92e-14 |ddm|= 2.89e-15 + CPU time for cycle= 141 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 142 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.74e-14 |ddm|= 3.77e-15 + CPU time for cycle= 142 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.64299e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 143 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.56e-14 |ddm|= 7.11e-15 + CPU time for cycle= 143 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09203e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 144 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.97e-14 |ddm|= 2.22e-15 + CPU time for cycle= 144 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 145 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.94e-14 |ddm|= 4e-15 + CPU time for cycle= 145 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09786e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 146 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.18e-14 |ddm|= 3.33e-15 + CPU time for cycle= 146 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 147 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.49e-14 |ddm|= 5.44e-15 + CPU time for cycle= 147 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 148 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.33e-14 |ddm|= 2.44e-15 + CPU time for cycle= 148 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 149 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.79e-14 |ddm|= 9.55e-15 + CPU time for cycle= 149 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21139e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 150 E= -74.796718391679 delta_E= 0 |g|= 2.56e-14 |ddm|= 7.55e-15 + CPU time for cycle= 150 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4596e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 151 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.99e-14 |ddm|= 2.33e-15 + CPU time for cycle= 151 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40053e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 152 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.99e-14 |ddm|= 5.11e-15 + CPU time for cycle= 152 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22701e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 153 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.3e-14 |ddm|= 5.44e-15 + CPU time for cycle= 153 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.62926e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 154 E= -74.796718391679 delta_E= 0 |g|= 4.19e-14 |ddm|= 5.11e-15 + CPU time for cycle= 154 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 155 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.31e-14 |ddm|= 3.25e-15 + CPU time for cycle= 155 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34708e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 156 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.07e-14 |ddm|= 2.22e-15 + CPU time for cycle= 156 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.03795e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 157 E= -74.796718391679 delta_E= 0 |g|= 2.97e-14 |ddm|= 8.44e-15 + CPU time for cycle= 157 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95208e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 158 E= -74.796718391679 delta_E= 0 |g|= 3.47e-14 |ddm|= 6.99e-15 + CPU time for cycle= 158 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9736e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 159 E= -74.796718391679 delta_E= 0 |g|= 3.42e-14 |ddm|= 7.11e-15 + CPU time for cycle= 159 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 160 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3e-14 |ddm|= 3.33e-15 + CPU time for cycle= 160 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.59251e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 161 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.64e-14 |ddm|= 2.66e-15 + CPU time for cycle= 161 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02227e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 162 E= -74.796718391679 delta_E= 0 |g|= 3.3e-14 |ddm|= 3.44e-15 + CPU time for cycle= 162 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.01537e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 163 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.04e-14 |ddm|= 3.55e-15 + CPU time for cycle= 163 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.15461e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 164 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.84e-14 |ddm|= 6e-15 + CPU time for cycle= 164 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79462e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 165 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.81e-14 |ddm|= 2.45e-15 + CPU time for cycle= 165 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33272e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 166 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.96e-14 |ddm|= 7.99e-15 + CPU time for cycle= 166 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95939e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 167 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.62e-14 |ddm|= 4.22e-15 + CPU time for cycle= 167 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.16077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605876 +cycle= 168 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.61e-14 |ddm|= 9.55e-15 + CPU time for cycle= 168 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35775e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 169 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.18e-14 |ddm|= 9.55e-15 + CPU time for cycle= 169 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.20658e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 170 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.87e-14 |ddm|= 2.89e-15 + CPU time for cycle= 170 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53697e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058757 +cycle= 171 E= -74.796718391679 delta_E= 0 |g|= 3.41e-14 |ddm|= 4.88e-15 + CPU time for cycle= 171 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30158e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 172 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.82e-14 |ddm|= 5.55e-15 + CPU time for cycle= 172 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.12904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 173 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.57e-14 |ddm|= 1.47e-14 + CPU time for cycle= 173 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89506e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 174 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.24e-14 |ddm|= 5.11e-15 + CPU time for cycle= 174 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 175 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.96e-14 |ddm|= 6.22e-15 + CPU time for cycle= 175 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.34862e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 176 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.3e-14 |ddm|= 1.04e-14 + CPU time for cycle= 176 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.20613e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 177 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.59e-14 |ddm|= 7.55e-15 + CPU time for cycle= 177 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.12726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 178 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.39e-14 |ddm|= 1.78e-15 + CPU time for cycle= 178 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.0486e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 179 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.4e-14 |ddm|= 4.88e-15 + CPU time for cycle= 179 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.25987e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 180 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.55e-14 |ddm|= 9.1e-15 + CPU time for cycle= 180 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.89832e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 181 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.44e-14 |ddm|= 5.55e-15 + CPU time for cycle= 181 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.95301e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 182 E= -74.796718391679 delta_E= 0 |g|= 3.76e-14 |ddm|= 4e-15 + CPU time for cycle= 182 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.19572e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 183 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.74e-14 |ddm|= 1.09e-14 + CPU time for cycle= 183 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 184 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.15e-14 |ddm|= 6.33e-15 + CPU time for cycle= 184 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.88897e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 185 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.39e-14 |ddm|= 3.33e-15 + CPU time for cycle= 185 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.50361e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 186 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 1.75e-14 |ddm|= 9.33e-15 + CPU time for cycle= 186 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03724e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 187 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.75e-14 |ddm|= 5.77e-15 + CPU time for cycle= 187 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.21467e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 188 E= -74.796718391679 delta_E= 0 |g|= 1.74e-14 |ddm|= 1.27e-14 + CPU time for cycle= 188 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.35108e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 189 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.84e-14 |ddm|= 8.44e-15 + CPU time for cycle= 189 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4977e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 190 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.72e-14 |ddm|= 8.44e-15 + CPU time for cycle= 190 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.66662e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 191 E= -74.796718391679 delta_E= 0 |g|= 2.66e-14 |ddm|= 3.11e-15 + CPU time for cycle= 191 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.6461e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 192 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3e-14 |ddm|= 6.22e-15 + CPU time for cycle= 192 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73609e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 193 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.56e-14 |ddm|= 8.88e-15 + CPU time for cycle= 193 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.56357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 194 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.16e-14 |ddm|= 5.55e-15 + CPU time for cycle= 194 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12816e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 195 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.82e-14 |ddm|= 8.99e-15 + CPU time for cycle= 195 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66551e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 196 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.62e-14 |ddm|= 1.41e-14 + CPU time for cycle= 196 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 197 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.36e-14 |ddm|= 1.94e-14 + CPU time for cycle= 197 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55959e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 198 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.41e-14 |ddm|= 1.45e-14 + CPU time for cycle= 198 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77859e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 199 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.08e-14 |ddm|= 4.22e-15 + CPU time for cycle= 199 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14458e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 200 E= -74.796718391679 delta_E= 0 |g|= 2.11e-14 |ddm|= 1.13e-14 + CPU time for cycle= 200 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 201 E= -74.796718391679 delta_E= 0 |g|= 4.79e-14 |ddm|= 2.22e-15 + CPU time for cycle= 201 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.36245e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605877 +cycle= 202 E= -74.796718391679 delta_E= 0 |g|= 2.35e-14 |ddm|= 6.22e-15 + CPU time for cycle= 202 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30387e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 203 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.01e-14 |ddm|= 7.55e-15 + CPU time for cycle= 203 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.4029e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 204 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.98e-14 |ddm|= 1.33e-15 + CPU time for cycle= 204 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62965e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 205 E= -74.796718391679 delta_E= 0 |g|= 2.9e-14 |ddm|= 1.02e-14 + CPU time for cycle= 205 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.71428e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 206 E= -74.796718391679 delta_E= 0 |g|= 3.52e-14 |ddm|= 5.33e-15 + CPU time for cycle= 206 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.99937e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660707 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660707 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 207 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.7e-14 |ddm|= 4.44e-15 + CPU time for cycle= 207 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.538e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660707 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660707 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 208 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.2e-14 |ddm|= 5.77e-15 + CPU time for cycle= 208 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40803e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 209 E= -74.796718391679 delta_E= 0 |g|= 2.17e-14 |ddm|= 7.99e-15 + CPU time for cycle= 209 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.28626e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 210 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.87e-14 |ddm|= 4.88e-15 + CPU time for cycle= 210 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.06554e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 211 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.01e-14 |ddm|= 3.55e-15 + CPU time for cycle= 211 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.56895e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 212 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.96e-14 |ddm|= 7.11e-15 + CPU time for cycle= 212 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81695e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 213 E= -74.7967183916789 delta_E= 0 |g|= 3.88e-14 |ddm|= 2.78e-15 + CPU time for cycle= 213 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.85444e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 214 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.98e-14 |ddm|= 8.44e-15 + CPU time for cycle= 214 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24609e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058725 +cycle= 215 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.35e-14 |ddm|= 7.55e-15 + CPU time for cycle= 215 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.29834e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 216 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.8e-14 |ddm|= 2.15e-15 + CPU time for cycle= 216 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 217 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.87e-14 |ddm|= 8.22e-15 + CPU time for cycle= 217 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.31002e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 218 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.74e-14 |ddm|= 5.22e-15 + CPU time for cycle= 218 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 219 E= -74.7967183916789 delta_E= 0 |g|= 3.09e-14 |ddm|= 2.89e-15 + CPU time for cycle= 219 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.12526e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 220 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.42e-14 |ddm|= 6.22e-15 + CPU time for cycle= 220 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 221 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.94e-14 |ddm|= 1.04e-14 + CPU time for cycle= 221 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 222 E= -74.7967183916789 delta_E= 0 |g|= 3.08e-14 |ddm|= 3.77e-15 + CPU time for cycle= 222 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54948e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 223 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.28e-14 |ddm|= 1.13e-14 + CPU time for cycle= 223 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.58366e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 224 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.26e-14 |ddm|= 6.22e-15 + CPU time for cycle= 224 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3768e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 225 E= -74.796718391679 delta_E= 0 |g|= 3.72e-14 |ddm|= 4.41e-15 + CPU time for cycle= 225 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92221e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 226 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.51e-14 |ddm|= 2.79e-15 + CPU time for cycle= 226 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.61965e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 227 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.36e-14 |ddm|= 3.77e-15 + CPU time for cycle= 227 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37119e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605872 +cycle= 228 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.89e-14 |ddm|= 4.22e-15 + CPU time for cycle= 228 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 229 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 4.03e-14 |ddm|= 3.55e-15 + CPU time for cycle= 229 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.70116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 230 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.27e-14 |ddm|= 4.22e-15 + CPU time for cycle= 230 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 231 E= -74.796718391679 delta_E= 0 |g|= 3.5e-14 |ddm|= 2.69e-15 + CPU time for cycle= 231 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.14748e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 232 E= -74.796718391679 delta_E= 0 |g|= 2.87e-14 |ddm|= 6e-15 + CPU time for cycle= 232 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34029e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 233 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.26e-14 |ddm|= 3.1e-15 + CPU time for cycle= 233 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90833e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 234 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.98e-14 |ddm|= 7.33e-15 + CPU time for cycle= 234 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.16983e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058693 +cycle= 235 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.37e-14 |ddm|= 1.42e-14 + CPU time for cycle= 235 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 236 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.07e-14 |ddm|= 4.66e-15 + CPU time for cycle= 236 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.48569e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 237 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.92e-14 |ddm|= 8.22e-15 + CPU time for cycle= 237 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94664e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 238 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.23e-14 |ddm|= 7.44e-15 + CPU time for cycle= 238 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.88883e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 239 E= -74.796718391679 delta_E= 0 |g|= 2.33e-14 |ddm|= 2.22e-15 + CPU time for cycle= 239 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.67978e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 240 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.48e-14 |ddm|= 3.77e-15 + CPU time for cycle= 240 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.66135e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 241 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 5.03e-14 |ddm|= 4.22e-15 + CPU time for cycle= 241 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.03078e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 242 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.52e-14 |ddm|= 1.17e-14 + CPU time for cycle= 242 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.64509e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 243 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.33e-14 |ddm|= 8.44e-15 + CPU time for cycle= 243 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.56375e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447465 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 244 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.58e-14 |ddm|= 7.99e-15 + CPU time for cycle= 244 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.02908e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058704 +cycle= 245 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.05e-14 |ddm|= 6.59e-15 + CPU time for cycle= 245 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.20632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605871 +cycle= 246 E= -74.796718391679 delta_E= -5.68e-14 |g|= 5.13e-14 |ddm|= 6.44e-15 + CPU time for cycle= 246 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 247 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.04e-14 |ddm|= 4.88e-15 + CPU time for cycle= 247 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.59754e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 248 E= -74.796718391679 delta_E= 0 |g|= 3.93e-14 |ddm|= 4.44e-15 + CPU time for cycle= 248 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.25539e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 249 E= -74.796718391679 delta_E= 0 |g|= 2.95e-14 |ddm|= 1.04e-14 + CPU time for cycle= 249 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 250 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.2e-14 |ddm|= 1.29e-14 + CPU time for cycle= 250 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.97408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 251 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.66e-14 |ddm|= 7.77e-15 + CPU time for cycle= 251 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4411e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 252 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.25e-14 |ddm|= 4.22e-15 + CPU time for cycle= 252 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.0012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 253 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.05e-14 |ddm|= 6.33e-15 + CPU time for cycle= 253 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.35279e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 254 E= -74.796718391679 delta_E= 0 |g|= 3.34e-14 |ddm|= 8.66e-15 + CPU time for cycle= 254 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40977e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 255 E= -74.796718391679 delta_E= 0 |g|= 2.19e-14 |ddm|= 2.67e-15 + CPU time for cycle= 255 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.99632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 256 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.57e-14 |ddm|= 7.55e-15 + CPU time for cycle= 256 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24122e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 257 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.13e-14 |ddm|= 3.33e-15 + CPU time for cycle= 257 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 258 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.47e-14 |ddm|= 1.75e-14 + CPU time for cycle= 258 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 259 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.21e-14 |ddm|= 2.33e-15 + CPU time for cycle= 259 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.11191e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 260 E= -74.796718391679 delta_E= 0 |g|= 2.75e-14 |ddm|= 4.22e-15 + CPU time for cycle= 260 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9343e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 261 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.94e-14 |ddm|= 5.33e-15 + CPU time for cycle= 261 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 262 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.29e-14 |ddm|= 6.11e-15 + CPU time for cycle= 262 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61965e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 263 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.91e-14 |ddm|= 8.44e-15 + CPU time for cycle= 263 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.13682e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 264 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.95e-14 |ddm|= 3.77e-15 + CPU time for cycle= 264 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 265 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.33e-14 |ddm|= 1.22e-14 + CPU time for cycle= 265 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09658e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 266 E= -74.796718391679 delta_E= 0 |g|= 3.55e-14 |ddm|= 1.15e-14 + CPU time for cycle= 266 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46578e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 267 E= -74.796718391679 delta_E= 0 |g|= 2.94e-14 |ddm|= 8.88e-15 + CPU time for cycle= 267 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 268 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.41e-14 |ddm|= 9.99e-15 + CPU time for cycle= 268 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.07282e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 269 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.22e-14 |ddm|= 1.71e-14 + CPU time for cycle= 269 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.17769e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 270 E= -74.796718391679 delta_E= 0 |g|= 2.7e-14 |ddm|= 2.46e-14 + CPU time for cycle= 270 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.29838e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 271 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.26e-14 |ddm|= 6.66e-15 + CPU time for cycle= 271 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 272 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.84e-14 |ddm|= 4.88e-15 + CPU time for cycle= 272 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.77916e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058704 +cycle= 273 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.52e-14 |ddm|= 5.44e-15 + CPU time for cycle= 273 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81913e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 274 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.09e-14 |ddm|= 2.55e-15 + CPU time for cycle= 274 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51901e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 275 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.74e-14 |ddm|= 6.22e-15 + CPU time for cycle= 275 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 276 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.52e-14 |ddm|= 3.22e-15 + CPU time for cycle= 276 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.06947e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 277 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.05e-14 |ddm|= 1.42e-14 + CPU time for cycle= 277 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95054e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 278 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.43e-14 |ddm|= 5.88e-15 + CPU time for cycle= 278 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 279 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.22e-14 |ddm|= 2.78e-15 + CPU time for cycle= 279 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.43205e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 280 E= -74.796718391679 delta_E= 0 |g|= 4.49e-14 |ddm|= 3.26e-15 + CPU time for cycle= 280 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92436e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 281 E= -74.796718391679 delta_E= 0 |g|= 4.71e-14 |ddm|= 9.1e-15 + CPU time for cycle= 281 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11395e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 282 E= -74.796718391679 delta_E= 0 |g|= 2.02e-14 |ddm|= 6.88e-15 + CPU time for cycle= 282 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.86632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 283 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.59e-14 |ddm|= 7.99e-15 + CPU time for cycle= 283 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73367e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 284 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.33e-14 |ddm|= 1.2e-14 + CPU time for cycle= 284 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.20722e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 285 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.24e-14 |ddm|= 9.55e-15 + CPU time for cycle= 285 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79964e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 286 E= -74.796718391679 delta_E= 0 |g|= 3.6e-14 |ddm|= 7.44e-15 + CPU time for cycle= 286 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.9172e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 287 E= -74.796718391679 delta_E= 0 |g|= 4.16e-14 |ddm|= 7.99e-15 + CPU time for cycle= 287 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.92033e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 288 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.37e-14 |ddm|= 5.66e-15 + CPU time for cycle= 288 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.9072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 289 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.5e-14 |ddm|= 5.88e-15 + CPU time for cycle= 289 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72364e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226069 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 290 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.81e-14 |ddm|= 8.22e-15 + CPU time for cycle= 290 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02625e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 291 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.84e-14 |ddm|= 1.52e-14 + CPU time for cycle= 291 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.80898e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 292 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.7e-14 |ddm|= 7.11e-15 + CPU time for cycle= 292 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.44749e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058743 +cycle= 293 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.18e-14 |ddm|= 4.66e-15 + CPU time for cycle= 293 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.66291e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 294 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.74e-14 |ddm|= 4.22e-15 + CPU time for cycle= 294 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=6.50445e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 295 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.62e-14 |ddm|= 4.66e-15 + CPU time for cycle= 295 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.32103e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 296 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.89e-14 |ddm|= 4.66e-15 + CPU time for cycle= 296 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.98064e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 297 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.31e-14 |ddm|= 1.02e-14 + CPU time for cycle= 297 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.87793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 298 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.3e-14 |ddm|= 4.22e-15 + CPU time for cycle= 298 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.12257e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 299 E= -74.7967183916789 delta_E= 0 |g|= 2.96e-14 |ddm|= 4.45e-15 + CPU time for cycle= 299 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.29635e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 300 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.5e-14 |ddm|= 9.1e-15 + CPU time for cycle= 300 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39269e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 301 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.41e-14 |ddm|= 1.29e-14 + CPU time for cycle= 301 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.7482e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 302 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.93e-14 |ddm|= 2.89e-15 + CPU time for cycle= 302 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.44926e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 303 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.4e-14 |ddm|= 3.33e-15 + CPU time for cycle= 303 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.61228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 304 E= -74.796718391679 delta_E= 0 |g|= 2.65e-14 |ddm|= 4.22e-15 + CPU time for cycle= 304 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.89028e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 305 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.51e-14 |ddm|= 4.33e-15 + CPU time for cycle= 305 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.0449e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 306 E= -74.796718391679 delta_E= 0 |g|= 5.12e-14 |ddm|= 7.99e-15 + CPU time for cycle= 306 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12786e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605871 +cycle= 307 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.68e-14 |ddm|= 1.22e-14 + CPU time for cycle= 307 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54572e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 308 E= -74.796718391679 delta_E= 4.26e-14 |g|= 2.69e-14 |ddm|= 3.77e-15 + CPU time for cycle= 308 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71452e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773776 Ecoul = 28.379929926058765 +cycle= 309 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.57e-14 |ddm|= 1.04e-14 + CPU time for cycle= 309 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 310 E= -74.796718391679 delta_E= 4.26e-14 |g|= 4.51e-14 |ddm|= 2.07e-14 + CPU time for cycle= 310 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62546e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058725 +cycle= 311 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.06e-14 |ddm|= 1.89e-14 + CPU time for cycle= 311 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.55392e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 312 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.87e-14 |ddm|= 1.09e-14 + CPU time for cycle= 312 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.63956e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 313 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.89e-14 |ddm|= 8.33e-15 + CPU time for cycle= 313 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80206e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 314 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.5e-14 |ddm|= 6.66e-15 + CPU time for cycle= 314 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01787e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 315 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.58e-14 |ddm|= 1.05e-14 + CPU time for cycle= 315 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=3.13601e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 316 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.47e-14 |ddm|= 7.77e-15 + CPU time for cycle= 316 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 317 E= -74.796718391679 delta_E= 0 |g|= 2.68e-14 |ddm|= 1.15e-14 + CPU time for cycle= 317 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.469e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 318 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.58e-14 |ddm|= 3.79e-15 + CPU time for cycle= 318 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 319 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.37e-14 |ddm|= 1.13e-14 + CPU time for cycle= 319 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9587e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 320 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.16e-14 |ddm|= 9.88e-15 + CPU time for cycle= 320 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.43733e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 321 E= -74.796718391679 delta_E= 0 |g|= 4.06e-14 |ddm|= 5.55e-15 + CPU time for cycle= 321 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25688e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 322 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.11e-14 |ddm|= 9.44e-15 + CPU time for cycle= 322 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72966e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 323 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.06e-14 |ddm|= 3.77e-15 + CPU time for cycle= 323 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 324 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.17e-14 |ddm|= 2.29e-14 + CPU time for cycle= 324 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.89982e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 325 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.38e-14 |ddm|= 1.42e-14 + CPU time for cycle= 325 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.76075e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773762 Ecoul = 28.379929926058704 +cycle= 326 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.94e-14 |ddm|= 1.04e-14 + CPU time for cycle= 326 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 327 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.24e-14 |ddm|= 3.55e-15 + CPU time for cycle= 327 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.13008e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 328 E= -74.796718391679 delta_E= 0 |g|= 3.09e-14 |ddm|= 3.55e-15 + CPU time for cycle= 328 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.58029e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058725 +cycle= 329 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.24e-14 |ddm|= 7.88e-15 + CPU time for cycle= 329 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.27811e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 330 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.87e-14 |ddm|= 7.44e-15 + CPU time for cycle= 330 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78075e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 331 E= -74.796718391679 delta_E= 0 |g|= 1.66e-14 |ddm|= 7.99e-15 + CPU time for cycle= 331 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.10547e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 332 E= -74.796718391679 delta_E= 0 |g|= 4.2e-14 |ddm|= 7.55e-15 + CPU time for cycle= 332 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058704 +cycle= 333 E= -74.796718391679 delta_E= 0 |g|= 3.62e-14 |ddm|= 1.42e-14 + CPU time for cycle= 333 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 334 E= -74.796718391679 delta_E= 0 |g|= 2.82e-14 |ddm|= 9.99e-15 + CPU time for cycle= 334 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.19419e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 335 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.53e-14 |ddm|= 3.33e-15 + CPU time for cycle= 335 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.45004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 336 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.52e-14 |ddm|= 7.11e-15 + CPU time for cycle= 336 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.071e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 337 E= -74.796718391679 delta_E= 0 |g|= 2.71e-14 |ddm|= 4.88e-15 + CPU time for cycle= 337 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.35184e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 338 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.61e-14 |ddm|= 2.89e-15 + CPU time for cycle= 338 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12353e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 339 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.34e-14 |ddm|= 5.88e-15 + CPU time for cycle= 339 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.26315e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 340 E= -74.796718391679 delta_E= 0 |g|= 3.18e-14 |ddm|= 3.77e-15 + CPU time for cycle= 340 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84535e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773762 Ecoul = 28.379929926058686 +cycle= 341 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.26e-14 |ddm|= 6.55e-15 + CPU time for cycle= 341 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 342 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.86e-14 |ddm|= 6.77e-15 + CPU time for cycle= 342 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.57875e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 343 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.8e-14 |ddm|= 4.66e-15 + CPU time for cycle= 343 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 344 E= -74.796718391679 delta_E= 0 |g|= 2.37e-14 |ddm|= 9.99e-15 + CPU time for cycle= 344 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.32853e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 345 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.19e-14 |ddm|= 7.99e-15 + CPU time for cycle= 345 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70847e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 346 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.56e-14 |ddm|= 9.99e-15 + CPU time for cycle= 346 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64788e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 347 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.7e-14 |ddm|= 1.89e-15 + CPU time for cycle= 347 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.60201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 348 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.06e-14 |ddm|= 5.77e-15 + CPU time for cycle= 348 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.15221e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 349 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.69e-14 |ddm|= 5.55e-15 + CPU time for cycle= 349 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.539e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 350 E= -74.796718391679 delta_E= 0 |g|= 2.15e-14 |ddm|= 5.88e-15 + CPU time for cycle= 350 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01703e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 351 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.16e-14 |ddm|= 9.1e-15 + CPU time for cycle= 351 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.70098e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 352 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.74e-14 |ddm|= 7.55e-15 + CPU time for cycle= 352 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98509e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 353 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.81e-14 |ddm|= 3e-15 + CPU time for cycle= 353 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08972e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 354 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.28e-14 |ddm|= 4.22e-15 + CPU time for cycle= 354 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.54082e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 355 E= -74.7967183916789 delta_E= 0 |g|= 4.59e-14 |ddm|= 1.89e-15 + CPU time for cycle= 355 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.9786e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 356 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.89e-14 |ddm|= 9.99e-15 + CPU time for cycle= 356 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.76991e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 357 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.93e-14 |ddm|= 5.77e-15 + CPU time for cycle= 357 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.14929e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 358 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.02e-14 |ddm|= 1.04e-14 + CPU time for cycle= 358 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 359 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.4e-14 |ddm|= 5.88e-15 + CPU time for cycle= 359 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.92357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 360 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.77e-14 |ddm|= 3.84e-15 + CPU time for cycle= 360 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.92288e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 361 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.19e-14 |ddm|= 2.22e-15 + CPU time for cycle= 361 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.56537e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 362 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.37e-14 |ddm|= 4.22e-15 + CPU time for cycle= 362 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07995e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 363 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.48e-14 |ddm|= 3.77e-15 + CPU time for cycle= 363 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.62404e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 364 E= -74.796718391679 delta_E= 0 |g|= 4.66e-14 |ddm|= 7.11e-15 + CPU time for cycle= 364 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9765e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 365 E= -74.796718391679 delta_E= 0 |g|= 3.89e-14 |ddm|= 3.33e-15 + CPU time for cycle= 365 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.03712e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 366 E= -74.796718391679 delta_E= 0 |g|= 3.57e-14 |ddm|= 2.66e-15 + CPU time for cycle= 366 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.19432e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 367 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.77e-14 |ddm|= 1.39e-14 + CPU time for cycle= 367 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.97498e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 368 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.98e-14 |ddm|= 1.6e-14 + CPU time for cycle= 368 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 369 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.35e-14 |ddm|= 1.27e-14 + CPU time for cycle= 369 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36937e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 370 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.96e-14 |ddm|= 1.09e-14 + CPU time for cycle= 370 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.82018e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 371 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.37e-14 |ddm|= 1.47e-14 + CPU time for cycle= 371 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.90816e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 372 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.45e-14 |ddm|= 1.35e-14 + CPU time for cycle= 372 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79842e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 373 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.34e-14 |ddm|= 7.11e-15 + CPU time for cycle= 373 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.42377e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 374 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.1e-14 |ddm|= 7.11e-15 + CPU time for cycle= 374 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.44607e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 375 E= -74.796718391679 delta_E= 0 |g|= 2.87e-14 |ddm|= 3.89e-15 + CPU time for cycle= 375 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.23154e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 376 E= -74.796718391679 delta_E= 0 |g|= 3.01e-14 |ddm|= 5.22e-15 + CPU time for cycle= 376 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.91888e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 377 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.69e-14 |ddm|= 4.66e-15 + CPU time for cycle= 377 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6477e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058697 +cycle= 378 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.17e-14 |ddm|= 7.88e-15 + CPU time for cycle= 378 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68903e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 379 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.99e-14 |ddm|= 5e-15 + CPU time for cycle= 379 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.55341e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058765 +cycle= 380 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.93e-14 |ddm|= 1.33e-14 + CPU time for cycle= 380 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.42938e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 381 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.47e-14 |ddm|= 2.44e-15 + CPU time for cycle= 381 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 382 E= -74.796718391679 delta_E= 0 |g|= 1.52e-14 |ddm|= 3.44e-15 + CPU time for cycle= 382 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 383 E= -74.796718391679 delta_E= 0 |g|= 1.92e-14 |ddm|= 1.04e-14 + CPU time for cycle= 383 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.16905e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 384 E= -74.796718391679 delta_E= 0 |g|= 1.93e-14 |ddm|= 5e-15 + CPU time for cycle= 384 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.7258e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 385 E= -74.796718391679 delta_E= 0 |g|= 3.31e-14 |ddm|= 4.77e-15 + CPU time for cycle= 385 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.32233e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 386 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.16e-14 |ddm|= 6.22e-15 + CPU time for cycle= 386 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58021e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 387 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.4e-14 |ddm|= 1.01e-14 + CPU time for cycle= 387 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24191e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 388 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.87e-14 |ddm|= 3.26e-15 + CPU time for cycle= 388 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84146e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 389 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.49e-14 |ddm|= 1.38e-14 + CPU time for cycle= 389 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72933e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 390 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.24e-14 |ddm|= 3.77e-15 + CPU time for cycle= 390 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52613e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 391 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.16e-14 |ddm|= 7.99e-15 + CPU time for cycle= 391 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5485e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 392 E= -74.7967183916789 delta_E= 0 |g|= 4.45e-14 |ddm|= 8.66e-15 + CPU time for cycle= 392 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00399e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 393 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.8e-14 |ddm|= 4.22e-15 + CPU time for cycle= 393 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84539e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 394 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.68e-14 |ddm|= 2.12e-15 + CPU time for cycle= 394 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.9897e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 395 E= -74.796718391679 delta_E= 0 |g|= 3.14e-14 |ddm|= 3.11e-15 + CPU time for cycle= 395 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23011e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 396 E= -74.796718391679 delta_E= 0 |g|= 2.93e-14 |ddm|= 5.33e-15 + CPU time for cycle= 396 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00391e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 397 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.15e-14 |ddm|= 3.77e-15 + CPU time for cycle= 397 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69414e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 398 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.24e-14 |ddm|= 3.55e-15 + CPU time for cycle= 398 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.64165e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 399 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 6.63e-14 |ddm|= 2e-15 + CPU time for cycle= 399 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49318e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 400 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.91e-14 |ddm|= 3.33e-15 + CPU time for cycle= 400 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73094e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 401 E= -74.796718391679 delta_E= 0 |g|= 3.81e-14 |ddm|= 6.33e-15 + CPU time for cycle= 401 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67511e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 402 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.16e-14 |ddm|= 7.11e-15 + CPU time for cycle= 402 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25473e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 403 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.64e-14 |ddm|= 5e-15 + CPU time for cycle= 403 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.29728e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 404 E= -74.796718391679 delta_E= 0 |g|= 1.99e-14 |ddm|= 3.55e-15 + CPU time for cycle= 404 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.51935e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 405 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.79e-14 |ddm|= 5.33e-15 + CPU time for cycle= 405 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57842e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 406 E= -74.7967183916789 delta_E= 0 |g|= 3.69e-14 |ddm|= 5.11e-15 + CPU time for cycle= 406 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22402e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 407 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.97e-14 |ddm|= 5e-15 + CPU time for cycle= 407 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.21847e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 408 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.15e-14 |ddm|= 3.33e-15 + CPU time for cycle= 408 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08361e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 409 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.36e-14 |ddm|= 7.55e-15 + CPU time for cycle= 409 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.1132e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 410 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.69e-14 |ddm|= 8.88e-15 + CPU time for cycle= 410 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 411 E= -74.796718391679 delta_E= 0 |g|= 3.4e-14 |ddm|= 1.18e-14 + CPU time for cycle= 411 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.10711e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 412 E= -74.796718391679 delta_E= 0 |g|= 3.63e-14 |ddm|= 5e-15 + CPU time for cycle= 412 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 413 E= -74.796718391679 delta_E= 0 |g|= 3.24e-14 |ddm|= 1.44e-15 + CPU time for cycle= 413 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.27326e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 414 E= -74.796718391679 delta_E= 0 |g|= 3.91e-14 |ddm|= 4.88e-15 + CPU time for cycle= 414 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08396e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 415 E= -74.796718391679 delta_E= 0 |g|= 3.94e-14 |ddm|= 1.34e-14 + CPU time for cycle= 415 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.82e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 416 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.94e-14 |ddm|= 8.44e-15 + CPU time for cycle= 416 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.15023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 417 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.23e-14 |ddm|= 2.66e-15 + CPU time for cycle= 417 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.1345e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 418 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.98e-14 |ddm|= 5.11e-15 + CPU time for cycle= 418 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.67226e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 419 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.36e-14 |ddm|= 8.22e-15 + CPU time for cycle= 419 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.38779e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 420 E= -74.796718391679 delta_E= 0 |g|= 4.16e-14 |ddm|= 9.55e-15 + CPU time for cycle= 420 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.43886e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 421 E= -74.796718391679 delta_E= 0 |g|= 4.07e-14 |ddm|= 2.89e-15 + CPU time for cycle= 421 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12562e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 422 E= -74.796718391679 delta_E= 0 |g|= 3.17e-14 |ddm|= 1.78e-15 + CPU time for cycle= 422 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.22724e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 423 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.87e-14 |ddm|= 5.55e-15 + CPU time for cycle= 423 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 424 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.27e-14 |ddm|= 8.88e-15 + CPU time for cycle= 424 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.33725e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 425 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.14e-14 |ddm|= 6.55e-15 + CPU time for cycle= 425 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79921e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 426 E= -74.7967183916789 delta_E= 0 |g|= 6.19e-14 |ddm|= 7.99e-15 + CPU time for cycle= 426 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02685e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 427 E= -74.7967183916789 delta_E= 0 |g|= 3.11e-14 |ddm|= 5.33e-15 + CPU time for cycle= 427 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.5362e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 428 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.52e-14 |ddm|= 3.77e-15 + CPU time for cycle= 428 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.13941e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 429 E= -74.796718391679 delta_E= 0 |g|= 5.06e-14 |ddm|= 3.22e-15 + CPU time for cycle= 429 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.64136e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 430 E= -74.796718391679 delta_E= 0 |g|= 4.37e-14 |ddm|= 3e-15 + CPU time for cycle= 430 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81878e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 431 E= -74.796718391679 delta_E= 0 |g|= 3.89e-14 |ddm|= 3.6e-15 + CPU time for cycle= 431 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5748e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058708 +cycle= 432 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.85e-14 |ddm|= 3.33e-15 + CPU time for cycle= 432 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79184e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 433 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.35e-14 |ddm|= 6.44e-15 + CPU time for cycle= 433 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58085e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 434 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.64e-14 |ddm|= 2.89e-15 + CPU time for cycle= 434 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82009e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 435 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.58e-14 |ddm|= 1.5e-15 + CPU time for cycle= 435 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94646e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 436 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.76e-14 |ddm|= 1.89e-15 + CPU time for cycle= 436 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 437 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.74e-14 |ddm|= 5.77e-15 + CPU time for cycle= 437 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 438 E= -74.796718391679 delta_E= 0 |g|= 3.12e-14 |ddm|= 5.11e-15 + CPU time for cycle= 438 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.6301e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 439 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.62e-14 |ddm|= 3.11e-15 + CPU time for cycle= 439 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71442e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058725 +cycle= 440 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.66e-14 |ddm|= 4.22e-15 + CPU time for cycle= 440 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.4525e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 441 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.92e-14 |ddm|= 5.88e-15 + CPU time for cycle= 441 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.02094e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 442 E= -74.796718391679 delta_E= 0 |g|= 2.3e-14 |ddm|= 2.55e-15 + CPU time for cycle= 442 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.46224e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 443 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.29e-14 |ddm|= 6.33e-15 + CPU time for cycle= 443 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.45697e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 444 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.06e-14 |ddm|= 3.33e-15 + CPU time for cycle= 444 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97143e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 445 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.83e-14 |ddm|= 1.22e-14 + CPU time for cycle= 445 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71707e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 446 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.39e-14 |ddm|= 5.55e-15 + CPU time for cycle= 446 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03556e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 447 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.52e-14 |ddm|= 1.31e-14 + CPU time for cycle= 447 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 448 E= -74.796718391679 delta_E= 0 |g|= 4.09e-14 |ddm|= 7.77e-15 + CPU time for cycle= 448 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12967e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 449 E= -74.796718391679 delta_E= 0 |g|= 3.94e-14 |ddm|= 7.11e-15 + CPU time for cycle= 449 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81649e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 450 E= -74.796718391679 delta_E= 0 |g|= 2.34e-14 |ddm|= 7.55e-15 + CPU time for cycle= 450 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.59299e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 451 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.61e-14 |ddm|= 1.18e-14 + CPU time for cycle= 451 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.41353e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 452 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.66e-14 |ddm|= 8.88e-15 + CPU time for cycle= 452 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36067e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 453 E= -74.796718391679 delta_E= 0 |g|= 3.28e-14 |ddm|= 8.1e-15 + CPU time for cycle= 453 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02307e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 454 E= -74.796718391679 delta_E= 0 |g|= 3.03e-14 |ddm|= 8.88e-15 + CPU time for cycle= 454 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.7496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 455 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.32e-14 |ddm|= 8.88e-15 + CPU time for cycle= 455 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72579e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 456 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.07e-14 |ddm|= 1.87e-14 + CPU time for cycle= 456 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.45681e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 457 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.16e-14 |ddm|= 3e-15 + CPU time for cycle= 457 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72595e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 458 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.3e-14 |ddm|= 6.66e-15 + CPU time for cycle= 458 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.09143e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 459 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.16e-14 |ddm|= 5.55e-15 + CPU time for cycle= 459 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72244e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 460 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.06e-14 |ddm|= 7.55e-15 + CPU time for cycle= 460 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0188e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 461 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.62e-14 |ddm|= 1.35e-14 + CPU time for cycle= 461 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.97603e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 462 E= -74.796718391679 delta_E= 0 |g|= 3.01e-14 |ddm|= 7.55e-15 + CPU time for cycle= 462 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.04543e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 463 E= -74.796718391679 delta_E= 0 |g|= 2.3e-14 |ddm|= 1.75e-14 + CPU time for cycle= 463 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.89265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 464 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.39e-14 |ddm|= 7.55e-15 + CPU time for cycle= 464 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.37416e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 465 E= -74.796718391679 delta_E= 0 |g|= 1.81e-14 |ddm|= 1.72e-15 + CPU time for cycle= 465 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80043e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 466 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.12e-14 |ddm|= 3.33e-15 + CPU time for cycle= 466 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.84872e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 467 E= -74.796718391679 delta_E= 0 |g|= 4.21e-14 |ddm|= 1.32e-15 + CPU time for cycle= 467 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95464e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 468 E= -74.796718391679 delta_E= 0 |g|= 3.38e-14 |ddm|= 1.64e-15 + CPU time for cycle= 468 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40843e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 469 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.98e-14 |ddm|= 8.22e-15 + CPU time for cycle= 469 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.22449e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 470 E= -74.796718391679 delta_E= 0 |g|= 4.66e-14 |ddm|= 1.04e-14 + CPU time for cycle= 470 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.37553e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 471 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.68e-14 |ddm|= 3.11e-15 + CPU time for cycle= 471 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.85645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 472 E= -74.7967183916789 delta_E= 0 |g|= 3.11e-14 |ddm|= 1.25e-14 + CPU time for cycle= 472 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.91073e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 473 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.73e-14 |ddm|= 5.55e-15 + CPU time for cycle= 473 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.41022e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 474 E= -74.796718391679 delta_E= 0 |g|= 2.98e-14 |ddm|= 3.33e-15 + CPU time for cycle= 474 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.2632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 475 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.74e-14 |ddm|= 1.71e-14 + CPU time for cycle= 475 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78572e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 476 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.79e-14 |ddm|= 1.09e-14 + CPU time for cycle= 476 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.63121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058693 +cycle= 477 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.93e-14 |ddm|= 1.32e-14 + CPU time for cycle= 477 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.69811e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 478 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.77e-14 |ddm|= 1.24e-14 + CPU time for cycle= 478 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.56339e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 479 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.41e-14 |ddm|= 7.55e-15 + CPU time for cycle= 479 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.16673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.3799299260587 +cycle= 480 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.01e-14 |ddm|= 3.44e-15 + CPU time for cycle= 480 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.78197e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 481 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.67e-14 |ddm|= 6.66e-15 + CPU time for cycle= 481 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=8.11521e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058765 +cycle= 482 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.43e-14 |ddm|= 3e-15 + CPU time for cycle= 482 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16298e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 483 E= -74.796718391679 delta_E= 0 |g|= 3.93e-14 |ddm|= 5.66e-15 + CPU time for cycle= 483 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.7709e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 484 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.97e-14 |ddm|= 1.89e-15 + CPU time for cycle= 484 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33267e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 485 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.18e-14 |ddm|= 6.66e-15 + CPU time for cycle= 485 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49462e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 486 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.4e-14 |ddm|= 9.33e-15 + CPU time for cycle= 486 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34758e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 487 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.81e-14 |ddm|= 4.88e-15 + CPU time for cycle= 487 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48543e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 488 E= -74.796718391679 delta_E= 0 |g|= 3.41e-14 |ddm|= 2.17e-15 + CPU time for cycle= 488 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.44071e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 489 E= -74.796718391679 delta_E= 2.84e-14 |g|= 7.33e-14 |ddm|= 2.89e-15 + CPU time for cycle= 489 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.41312e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 490 E= -74.796718391679 delta_E= 0 |g|= 2.35e-14 |ddm|= 3.44e-15 + CPU time for cycle= 490 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.47251e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 491 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.23e-14 |ddm|= 9.55e-15 + CPU time for cycle= 491 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.04222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 492 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.54e-14 |ddm|= 1.38e-14 + CPU time for cycle= 492 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.87565e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 493 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.56e-14 |ddm|= 4.66e-15 + CPU time for cycle= 493 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.73819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 494 E= -74.7967183916789 delta_E= 0 |g|= 3.69e-14 |ddm|= 5.22e-15 + CPU time for cycle= 494 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.06055e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 495 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.03e-14 |ddm|= 6.66e-15 + CPU time for cycle= 495 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.36416e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 496 E= -74.796718391679 delta_E= 0 |g|= 3.5e-14 |ddm|= 3.55e-15 + CPU time for cycle= 496 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 497 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.1e-14 |ddm|= 6.11e-15 + CPU time for cycle= 497 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.25228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 498 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.48e-14 |ddm|= 9.44e-15 + CPU time for cycle= 498 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.63503e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 499 E= -74.796718391679 delta_E= 0 |g|= 3.47e-14 |ddm|= 8.66e-15 + CPU time for cycle= 499 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 500 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.7e-14 |ddm|= 8.1e-15 + CPU time for cycle= 500 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.41344e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 501 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.21e-14 |ddm|= 2e-15 + CPU time for cycle= 501 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1138e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 502 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.43e-14 |ddm|= 4.88e-15 + CPU time for cycle= 502 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21439e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 503 E= -74.796718391679 delta_E= 0 |g|= 2.94e-14 |ddm|= 5.33e-15 + CPU time for cycle= 503 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.25423e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 504 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.68e-14 |ddm|= 4e-15 + CPU time for cycle= 504 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.89127e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 505 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.66e-14 |ddm|= 6.88e-15 + CPU time for cycle= 505 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.96102e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 506 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.62e-14 |ddm|= 3.77e-15 + CPU time for cycle= 506 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65419e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 507 E= -74.796718391679 delta_E= 0 |g|= 3.18e-14 |ddm|= 3.33e-15 + CPU time for cycle= 507 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54532e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 508 E= -74.796718391679 delta_E= 0 |g|= 1.26e-14 |ddm|= 4.66e-15 + CPU time for cycle= 508 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.25185e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 509 E= -74.796718391679 delta_E= 0 |g|= 5.82e-14 |ddm|= 3.33e-15 + CPU time for cycle= 509 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.55621e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 510 E= -74.796718391679 delta_E= 0 |g|= 3.15e-14 |ddm|= 5.11e-15 + CPU time for cycle= 510 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.06176e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 511 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.21e-14 |ddm|= 2.22e-15 + CPU time for cycle= 511 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 512 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.13e-14 |ddm|= 1.33e-14 + CPU time for cycle= 512 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30223e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 513 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.78e-14 |ddm|= 9.55e-15 + CPU time for cycle= 513 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.28253e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 514 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.42e-14 |ddm|= 4.44e-15 + CPU time for cycle= 514 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90891e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605871 +cycle= 515 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.57e-14 |ddm|= 3.44e-15 + CPU time for cycle= 515 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.46917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 516 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.25e-14 |ddm|= 2.36e-15 + CPU time for cycle= 516 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7928e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 517 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.78e-14 |ddm|= 2.5e-15 + CPU time for cycle= 517 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.28277e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 518 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.66e-14 |ddm|= 9.55e-15 + CPU time for cycle= 518 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.65244e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605875 +cycle= 519 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.75e-14 |ddm|= 1.11e-14 + CPU time for cycle= 519 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.37275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 520 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.08e-14 |ddm|= 1.31e-14 + CPU time for cycle= 520 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60873e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 521 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.8e-14 |ddm|= 5.33e-15 + CPU time for cycle= 521 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.19023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 522 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.94e-14 |ddm|= 5.55e-15 + CPU time for cycle= 522 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 523 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.53e-14 |ddm|= 2.22e-15 + CPU time for cycle= 523 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=2.46566e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 524 E= -74.796718391679 delta_E= 0 |g|= 2.8e-14 |ddm|= 9.99e-15 + CPU time for cycle= 524 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66354e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 525 E= -74.796718391679 delta_E= 0 |g|= 2.35e-14 |ddm|= 6.11e-15 + CPU time for cycle= 525 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.36129e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 526 E= -74.796718391679 delta_E= 0 |g|= 2.39e-14 |ddm|= 2.44e-15 + CPU time for cycle= 526 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 527 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.71e-14 |ddm|= 7.77e-15 + CPU time for cycle= 527 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.59114e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 528 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.6e-14 |ddm|= 2.66e-15 + CPU time for cycle= 528 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 529 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.59e-14 |ddm|= 7.99e-15 + CPU time for cycle= 529 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09947e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 530 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.27e-14 |ddm|= 5.77e-15 + CPU time for cycle= 530 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 531 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.32e-14 |ddm|= 2.66e-15 + CPU time for cycle= 531 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71328e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 532 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.43e-14 |ddm|= 3.11e-15 + CPU time for cycle= 532 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54552e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 533 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.41e-14 |ddm|= 8.99e-15 + CPU time for cycle= 533 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.04801e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 534 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.45e-14 |ddm|= 6.33e-15 + CPU time for cycle= 534 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.81246e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 535 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.85e-14 |ddm|= 2.44e-15 + CPU time for cycle= 535 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5534e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 536 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.61e-14 |ddm|= 7.11e-15 + CPU time for cycle= 536 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59897e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 537 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.39e-14 |ddm|= 7.11e-15 + CPU time for cycle= 537 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.50733e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 538 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.25e-14 |ddm|= 6.22e-15 + CPU time for cycle= 538 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.14741e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 539 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.35e-14 |ddm|= 2.89e-15 + CPU time for cycle= 539 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68625e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 540 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.17e-14 |ddm|= 8.44e-15 + CPU time for cycle= 540 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11044e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 541 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.76e-14 |ddm|= 1.13e-14 + CPU time for cycle= 541 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.77914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 542 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.42e-14 |ddm|= 2.89e-15 + CPU time for cycle= 542 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 543 E= -74.796718391679 delta_E= 0 |g|= 4.45e-14 |ddm|= 6.77e-15 + CPU time for cycle= 543 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.41548e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 544 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.36e-14 |ddm|= 1.33e-14 + CPU time for cycle= 544 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75797e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 545 E= -74.796718391679 delta_E= -4.26e-14 |g|= 5.72e-14 |ddm|= 1.73e-14 + CPU time for cycle= 545 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.95536e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 546 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.51e-14 |ddm|= 6.88e-15 + CPU time for cycle= 546 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.26339e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 547 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.72e-14 |ddm|= 6.66e-15 + CPU time for cycle= 547 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.06663e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 548 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.85e-14 |ddm|= 6.66e-15 + CPU time for cycle= 548 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.76943e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 549 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.4e-14 |ddm|= 9.66e-15 + CPU time for cycle= 549 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.06313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 550 E= -74.796718391679 delta_E= 0 |g|= 4.4e-14 |ddm|= 1.27e-14 + CPU time for cycle= 550 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.07605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 551 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.09e-14 |ddm|= 7.77e-15 + CPU time for cycle= 551 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.75775e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 552 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.35e-14 |ddm|= 3e-15 + CPU time for cycle= 552 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74306e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 553 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.28e-14 |ddm|= 3.77e-15 + CPU time for cycle= 553 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.83911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 554 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.93e-14 |ddm|= 3.55e-15 + CPU time for cycle= 554 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.67696e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 555 E= -74.796718391679 delta_E= 0 |g|= 4.65e-14 |ddm|= 6.22e-15 + CPU time for cycle= 555 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 556 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.98e-14 |ddm|= 1.31e-14 + CPU time for cycle= 556 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.46901e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058733 +cycle= 557 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.99e-14 |ddm|= 9.1e-15 + CPU time for cycle= 557 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.15839e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 558 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3e-14 |ddm|= 9.55e-15 + CPU time for cycle= 558 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.5992e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226062 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 559 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.33e-14 |ddm|= 1.15e-14 + CPU time for cycle= 559 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05565e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 560 E= -74.796718391679 delta_E= 0 |g|= 5.74e-14 |ddm|= 6.22e-15 + CPU time for cycle= 560 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69101e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 561 E= -74.796718391679 delta_E= 4.26e-14 |g|= 2.73e-14 |ddm|= 4.22e-15 + CPU time for cycle= 561 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 562 E= -74.796718391679 delta_E= 0 |g|= 2.2e-14 |ddm|= 1.89e-15 + CPU time for cycle= 562 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.94865e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 563 E= -74.796718391679 delta_E= 0 |g|= 2.23e-14 |ddm|= 3.55e-15 + CPU time for cycle= 563 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 564 E= -74.796718391679 delta_E= 0 |g|= 3.65e-14 |ddm|= 7.55e-15 + CPU time for cycle= 564 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 565 E= -74.796718391679 delta_E= 0 |g|= 3.98e-14 |ddm|= 3.89e-15 + CPU time for cycle= 565 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39261e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 566 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.52e-14 |ddm|= 9.33e-15 + CPU time for cycle= 566 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69913e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 567 E= -74.796718391679 delta_E= 0 |g|= 1.87e-14 |ddm|= 2.11e-15 + CPU time for cycle= 567 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37571e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 568 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.46e-14 |ddm|= 8.22e-15 + CPU time for cycle= 568 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.20091e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 569 E= -74.796718391679 delta_E= 0 |g|= 3.94e-14 |ddm|= 6.77e-15 + CPU time for cycle= 569 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.2844e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 570 E= -74.796718391679 delta_E= 0 |g|= 3.16e-14 |ddm|= 4.22e-15 + CPU time for cycle= 570 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90397e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058747 +cycle= 571 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.94e-14 |ddm|= 8.88e-15 + CPU time for cycle= 571 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82923e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 572 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.77e-14 |ddm|= 5.33e-15 + CPU time for cycle= 572 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1794e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 573 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.95e-14 |ddm|= 5.33e-15 + CPU time for cycle= 573 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28631e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 574 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.65e-14 |ddm|= 3.88e-15 + CPU time for cycle= 574 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.41234e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 575 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.33e-14 |ddm|= 7.11e-15 + CPU time for cycle= 575 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68175e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 576 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.89e-14 |ddm|= 3.54e-15 + CPU time for cycle= 576 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 577 E= -74.7967183916789 delta_E= 0 |g|= 3.26e-14 |ddm|= 2.89e-15 + CPU time for cycle= 577 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.84297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 578 E= -74.7967183916789 delta_E= 0 |g|= 2.14e-14 |ddm|= 6.22e-15 + CPU time for cycle= 578 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71604e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 579 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.13e-14 |ddm|= 9.99e-15 + CPU time for cycle= 579 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08053e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058768 +cycle= 580 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.91e-14 |ddm|= 2.89e-15 + CPU time for cycle= 580 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27046e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 581 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.64e-14 |ddm|= 2.63e-15 + CPU time for cycle= 581 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.42856e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 582 E= -74.7967183916789 delta_E= 0 |g|= 3.08e-14 |ddm|= 6.66e-15 + CPU time for cycle= 582 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58128e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 583 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.16e-14 |ddm|= 4.88e-15 + CPU time for cycle= 583 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69704e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 584 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.93e-14 |ddm|= 8.22e-15 + CPU time for cycle= 584 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.19643e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 585 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.15e-14 |ddm|= 8.88e-15 + CPU time for cycle= 585 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.6337e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 586 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.34e-14 |ddm|= 6.22e-15 + CPU time for cycle= 586 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42976e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605871 +cycle= 587 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.78e-14 |ddm|= 1.01e-14 + CPU time for cycle= 587 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.007e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605876 +cycle= 588 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.09e-14 |ddm|= 1.12e-14 + CPU time for cycle= 588 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82105e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 589 E= -74.796718391679 delta_E= 0 |g|= 3.18e-14 |ddm|= 8.33e-15 + CPU time for cycle= 589 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87488e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 590 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.72e-14 |ddm|= 1.29e-14 + CPU time for cycle= 590 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.59245e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 591 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.1e-14 |ddm|= 8.1e-15 + CPU time for cycle= 591 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 592 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.77e-14 |ddm|= 2.22e-15 + CPU time for cycle= 592 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.82182e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 593 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.24e-14 |ddm|= 2.11e-15 + CPU time for cycle= 593 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.10344e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 594 E= -74.796718391679 delta_E= 0 |g|= 3.51e-14 |ddm|= 6.66e-15 + CPU time for cycle= 594 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5183e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 595 E= -74.796718391679 delta_E= 0 |g|= 4.46e-14 |ddm|= 2.24e-14 + CPU time for cycle= 595 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93348e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 596 E= -74.796718391679 delta_E= 0 |g|= 3.91e-14 |ddm|= 1.95e-14 + CPU time for cycle= 596 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28011e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 597 E= -74.796718391679 delta_E= 0 |g|= 3.8e-14 |ddm|= 1.29e-14 + CPU time for cycle= 597 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15937e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 598 E= -74.796718391679 delta_E= 0 |g|= 2.76e-14 |ddm|= 4.44e-15 + CPU time for cycle= 598 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.70665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 599 E= -74.796718391679 delta_E= 0 |g|= 4.86e-14 |ddm|= 2.44e-15 + CPU time for cycle= 599 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37043e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 600 E= -74.796718391679 delta_E= 0 |g|= 2.5e-14 |ddm|= 6.22e-15 + CPU time for cycle= 600 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49348e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 601 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.89e-14 |ddm|= 7.77e-15 + CPU time for cycle= 601 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.12827e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 602 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.07e-14 |ddm|= 6.33e-15 + CPU time for cycle= 602 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.49187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 603 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.05e-14 |ddm|= 1.41e-14 + CPU time for cycle= 603 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.76378e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 604 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.44e-14 |ddm|= 7.99e-15 + CPU time for cycle= 604 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.57453e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 605 E= -74.7967183916789 delta_E= 0 |g|= 3.5e-14 |ddm|= 8.88e-15 + CPU time for cycle= 605 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92698e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 606 E= -74.7967183916789 delta_E= 0 |g|= 3.53e-14 |ddm|= 5.11e-15 + CPU time for cycle= 606 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.2722e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 607 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.01e-14 |ddm|= 6e-15 + CPU time for cycle= 607 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22117e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 608 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.85e-14 |ddm|= 2.11e-15 + CPU time for cycle= 608 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.14917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 609 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.77e-14 |ddm|= 8.44e-15 + CPU time for cycle= 609 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98877e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 610 E= -74.796718391679 delta_E= 0 |g|= 3.17e-14 |ddm|= 3.32e-15 + CPU time for cycle= 610 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75315e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 611 E= -74.796718391679 delta_E= 0 |g|= 2.77e-14 |ddm|= 9.99e-15 + CPU time for cycle= 611 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22771e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 612 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.78e-14 |ddm|= 6.99e-15 + CPU time for cycle= 612 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.39218e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 613 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.7e-14 |ddm|= 6.66e-15 + CPU time for cycle= 613 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 614 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.17e-14 |ddm|= 7.99e-15 + CPU time for cycle= 614 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.04512e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 615 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.64e-14 |ddm|= 9.33e-15 + CPU time for cycle= 615 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 616 E= -74.796718391679 delta_E= 0 |g|= 1.46e-14 |ddm|= 7.11e-15 + CPU time for cycle= 616 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54335e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 617 E= -74.796718391679 delta_E= 0 |g|= 4.26e-14 |ddm|= 4.44e-15 + CPU time for cycle= 617 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32882e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 618 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.76e-14 |ddm|= 7.88e-15 + CPU time for cycle= 618 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1354e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 619 E= -74.7967183916789 delta_E= 0 |g|= 2.75e-14 |ddm|= 6e-15 + CPU time for cycle= 619 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.29009e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 620 E= -74.7967183916789 delta_E= 0 |g|= 5.32e-14 |ddm|= 7.11e-15 + CPU time for cycle= 620 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.2219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 621 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.69e-14 |ddm|= 8.44e-15 + CPU time for cycle= 621 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.01291e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 622 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.9e-14 |ddm|= 7.11e-15 + CPU time for cycle= 622 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 623 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.95e-14 |ddm|= 2.89e-15 + CPU time for cycle= 623 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.91234e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 624 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.08e-14 |ddm|= 3.33e-15 + CPU time for cycle= 624 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89402e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 625 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.25e-14 |ddm|= 1.75e-14 + CPU time for cycle= 625 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 626 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.35e-14 |ddm|= 4.66e-15 + CPU time for cycle= 626 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.8713e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 627 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.64e-14 |ddm|= 5e-15 + CPU time for cycle= 627 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89982e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 628 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.68e-14 |ddm|= 2.44e-15 + CPU time for cycle= 628 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95282e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 629 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.42e-14 |ddm|= 1.09e-14 + CPU time for cycle= 629 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.40507e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 630 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.74e-14 |ddm|= 1.15e-14 + CPU time for cycle= 630 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40395e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 631 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.46e-14 |ddm|= 3.11e-15 + CPU time for cycle= 631 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39568e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 632 E= -74.7967183916789 delta_E= 0 |g|= 5.45e-14 |ddm|= 8.22e-15 + CPU time for cycle= 632 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.34312e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058736 +cycle= 633 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.47e-14 |ddm|= 5.88e-15 + CPU time for cycle= 633 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80613e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 634 E= -74.7967183916789 delta_E= -2.84e-14 |g|= 4.31e-14 |ddm|= 8.66e-15 + CPU time for cycle= 634 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25377e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 635 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.38e-14 |ddm|= 7.11e-15 + CPU time for cycle= 635 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24951e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 636 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.06e-14 |ddm|= 5.33e-15 + CPU time for cycle= 636 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8441e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 637 E= -74.796718391679 delta_E= 0 |g|= 4.03e-14 |ddm|= 2.44e-15 + CPU time for cycle= 637 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7368e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 638 E= -74.796718391679 delta_E= 0 |g|= 2.55e-14 |ddm|= 3.77e-15 + CPU time for cycle= 638 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5169e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 639 E= -74.796718391679 delta_E= 0 |g|= 3.38e-14 |ddm|= 3.22e-15 + CPU time for cycle= 639 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08107e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 640 E= -74.796718391679 delta_E= 0 |g|= 3.98e-14 |ddm|= 1.08e-14 + CPU time for cycle= 640 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93088e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 641 E= -74.796718391679 delta_E= 0 |g|= 2.17e-14 |ddm|= 3.55e-15 + CPU time for cycle= 641 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.90679e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 642 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.48e-14 |ddm|= 6.33e-15 + CPU time for cycle= 642 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.77323e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 643 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.71e-14 |ddm|= 1.67e-15 + CPU time for cycle= 643 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 644 E= -74.796718391679 delta_E= 0 |g|= 2.07e-14 |ddm|= 8.66e-15 + CPU time for cycle= 644 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 645 E= -74.796718391679 delta_E= 0 |g|= 3.03e-14 |ddm|= 3.22e-15 + CPU time for cycle= 645 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.95511e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 646 E= -74.796718391679 delta_E= 0 |g|= 3.81e-14 |ddm|= 7.99e-15 + CPU time for cycle= 646 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.16098e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 647 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.2e-14 |ddm|= 5.55e-15 + CPU time for cycle= 647 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18785e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 648 E= -74.7967183916789 delta_E= 0 |g|= 3.04e-14 |ddm|= 9.99e-15 + CPU time for cycle= 648 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16133e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 649 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.6e-14 |ddm|= 1.2e-14 + CPU time for cycle= 649 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71171e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 650 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.37e-14 |ddm|= 6.11e-15 + CPU time for cycle= 650 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.96885e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 651 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.73e-14 |ddm|= 6.66e-15 + CPU time for cycle= 651 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.44234e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058704 +cycle= 652 E= -74.7967183916789 delta_E= 0 |g|= 4.27e-14 |ddm|= 3.55e-15 + CPU time for cycle= 652 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68299e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 653 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 5e-14 |ddm|= 4.66e-15 + CPU time for cycle= 653 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.02814e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226069 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605872 +cycle= 654 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.48e-14 |ddm|= 1.71e-14 + CPU time for cycle= 654 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.2642e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 655 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.69e-14 |ddm|= 3.55e-15 + CPU time for cycle= 655 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.20021e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 656 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.15e-14 |ddm|= 1.4e-14 + CPU time for cycle= 656 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.96766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058754 +cycle= 657 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.14e-14 |ddm|= 7.55e-15 + CPU time for cycle= 657 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50443e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 658 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.54e-14 |ddm|= 9.1e-15 + CPU time for cycle= 658 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 659 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.66e-14 |ddm|= 1.2e-14 + CPU time for cycle= 659 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88078e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 660 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.05e-14 |ddm|= 1.03e-14 + CPU time for cycle= 660 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00718e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 661 E= -74.796718391679 delta_E= 0 |g|= 4.93e-14 |ddm|= 4.22e-15 + CPU time for cycle= 661 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.13515e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 662 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.19e-14 |ddm|= 4e-15 + CPU time for cycle= 662 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 663 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.28e-14 |ddm|= 1.94e-15 + CPU time for cycle= 663 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2894e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 664 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.32e-14 |ddm|= 8.1e-15 + CPU time for cycle= 664 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.73573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 665 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.74e-14 |ddm|= 5.33e-15 + CPU time for cycle= 665 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18964e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 666 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.11e-14 |ddm|= 8.88e-15 + CPU time for cycle= 666 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63972e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 667 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.91e-14 |ddm|= 2.44e-15 + CPU time for cycle= 667 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1011e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 668 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.51e-14 |ddm|= 1.18e-14 + CPU time for cycle= 668 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.76518e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 669 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.81e-14 |ddm|= 1.13e-14 + CPU time for cycle= 669 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60736e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 670 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.56e-14 |ddm|= 8.44e-15 + CPU time for cycle= 670 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.67942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 671 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.11e-14 |ddm|= 7.99e-15 + CPU time for cycle= 671 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 672 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.3e-14 |ddm|= 9.44e-15 + CPU time for cycle= 672 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.06991e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 673 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.95e-14 |ddm|= 7.11e-15 + CPU time for cycle= 673 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.52912e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058757 +cycle= 674 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.14e-14 |ddm|= 6.33e-15 + CPU time for cycle= 674 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.58045e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 675 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.25e-14 |ddm|= 7.44e-15 + CPU time for cycle= 675 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.43902e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 676 E= -74.796718391679 delta_E= 0 |g|= 3.28e-14 |ddm|= 1.14e-14 + CPU time for cycle= 676 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.67773e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 677 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.49e-14 |ddm|= 2.78e-15 + CPU time for cycle= 677 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.22805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058704 +cycle= 678 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.91e-14 |ddm|= 9.66e-15 + CPU time for cycle= 678 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.7153e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 679 E= -74.796718391679 delta_E= -5.68e-14 |g|= 5.17e-14 |ddm|= 1.38e-14 + CPU time for cycle= 679 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.93344e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 680 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.92e-14 |ddm|= 3.55e-15 + CPU time for cycle= 680 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26142e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 681 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.92e-14 |ddm|= 2.33e-15 + CPU time for cycle= 681 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7602e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 682 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.32e-14 |ddm|= 2.89e-15 + CPU time for cycle= 682 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70533e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 683 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.24e-14 |ddm|= 1.78e-15 + CPU time for cycle= 683 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42294e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 684 E= -74.796718391679 delta_E= 2.84e-14 |g|= 5.21e-14 |ddm|= 5.33e-15 + CPU time for cycle= 684 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.74015e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 685 E= -74.796718391679 delta_E= 0 |g|= 3.24e-14 |ddm|= 5.41e-15 + CPU time for cycle= 685 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.80682e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 686 E= -74.796718391679 delta_E= 0 |g|= 1.89e-14 |ddm|= 4.77e-15 + CPU time for cycle= 686 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 687 E= -74.796718391679 delta_E= 0 |g|= 2.32e-14 |ddm|= 7.99e-15 + CPU time for cycle= 687 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57355e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605871 +cycle= 688 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.55e-14 |ddm|= 7.11e-15 + CPU time for cycle= 688 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68672e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 689 E= -74.7967183916789 delta_E= 0 |g|= 4.39e-14 |ddm|= 6.66e-15 + CPU time for cycle= 689 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 690 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.07e-14 |ddm|= 2.22e-15 + CPU time for cycle= 690 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93081e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605875 +cycle= 691 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.69e-14 |ddm|= 4e-15 + CPU time for cycle= 691 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.37588e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 692 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.89e-14 |ddm|= 6.22e-15 + CPU time for cycle= 692 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67854e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 693 E= -74.796718391679 delta_E= 0 |g|= 1.85e-14 |ddm|= 2.69e-14 + CPU time for cycle= 693 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.28822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 694 E= -74.796718391679 delta_E= 0 |g|= 2.46e-14 |ddm|= 2.22e-14 + CPU time for cycle= 694 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84473e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 695 E= -74.796718391679 delta_E= 0 |g|= 4.4e-14 |ddm|= 4e-15 + CPU time for cycle= 695 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35552e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 696 E= -74.796718391679 delta_E= 0 |g|= 3.91e-14 |ddm|= 3.4e-15 + CPU time for cycle= 696 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.67744e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 697 E= -74.796718391679 delta_E= 0 |g|= 3.98e-14 |ddm|= 3.75e-15 + CPU time for cycle= 697 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 698 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.24e-14 |ddm|= 7.99e-15 + CPU time for cycle= 698 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.1916e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 699 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.12e-14 |ddm|= 5.77e-15 + CPU time for cycle= 699 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58299e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 700 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.93e-14 |ddm|= 2.11e-15 + CPU time for cycle= 700 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.36113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 701 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.79e-14 |ddm|= 6e-15 + CPU time for cycle= 701 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.1964e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 702 E= -74.796718391679 delta_E= 0 |g|= 3.13e-14 |ddm|= 4.77e-15 + CPU time for cycle= 702 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.47453e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 703 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.06e-14 |ddm|= 9.44e-15 + CPU time for cycle= 703 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.68589e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 704 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.43e-14 |ddm|= 1.58e-14 + CPU time for cycle= 704 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.09876e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 705 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.36e-14 |ddm|= 1.42e-14 + CPU time for cycle= 705 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78068e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 706 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.57e-14 |ddm|= 6.99e-15 + CPU time for cycle= 706 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98738e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 707 E= -74.796718391679 delta_E= 0 |g|= 2.82e-14 |ddm|= 2.78e-15 + CPU time for cycle= 707 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0772e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 708 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.44e-14 |ddm|= 2.39e-15 + CPU time for cycle= 708 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66952e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058754 +cycle= 709 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.4e-14 |ddm|= 2.02e-14 + CPU time for cycle= 709 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.08356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 710 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.74e-14 |ddm|= 1.73e-14 + CPU time for cycle= 710 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60011e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 711 E= -74.796718391679 delta_E= 0 |g|= 3.6e-14 |ddm|= 2.66e-15 + CPU time for cycle= 711 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 712 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.12e-14 |ddm|= 5.11e-15 + CPU time for cycle= 712 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.23297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 713 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.06e-14 |ddm|= 1.18e-14 + CPU time for cycle= 713 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.29076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 714 E= -74.796718391679 delta_E= 0 |g|= 3.53e-14 |ddm|= 5.11e-15 + CPU time for cycle= 714 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.10696e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 715 E= -74.796718391679 delta_E= 0 |g|= 5.02e-14 |ddm|= 3.44e-15 + CPU time for cycle= 715 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058754 +cycle= 716 E= -74.796718391679 delta_E= 0 |g|= 4.15e-14 |ddm|= 6.22e-15 + CPU time for cycle= 716 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.22284e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 717 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.93e-14 |ddm|= 4.44e-15 + CPU time for cycle= 717 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.4749e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 718 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.08e-14 |ddm|= 2.89e-15 + CPU time for cycle= 718 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82915e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 719 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.31e-14 |ddm|= 5.11e-15 + CPU time for cycle= 719 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.69161e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 720 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.72e-14 |ddm|= 5.11e-15 + CPU time for cycle= 720 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058757 +cycle= 721 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.43e-14 |ddm|= 6.22e-15 + CPU time for cycle= 721 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.46033e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 722 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.34e-14 |ddm|= 7.11e-15 + CPU time for cycle= 722 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.92585e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 723 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.85e-14 |ddm|= 2.06e-15 + CPU time for cycle= 723 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.85542e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 724 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.91e-14 |ddm|= 6.55e-15 + CPU time for cycle= 724 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99124e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 725 E= -74.796718391679 delta_E= 0 |g|= 3.76e-14 |ddm|= 7.99e-15 + CPU time for cycle= 725 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95878e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 726 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.5e-14 |ddm|= 3.59e-15 + CPU time for cycle= 726 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.47202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 727 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.81e-14 |ddm|= 1.04e-14 + CPU time for cycle= 727 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.83661e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 728 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.06e-14 |ddm|= 1.53e-14 + CPU time for cycle= 728 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.8965e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 729 E= -74.796718391679 delta_E= 0 |g|= 3.56e-14 |ddm|= 7.77e-15 + CPU time for cycle= 729 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54851e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 730 E= -74.796718391679 delta_E= 0 |g|= 3.34e-14 |ddm|= 1.21e-14 + CPU time for cycle= 730 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 731 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.55e-14 |ddm|= 1.51e-14 + CPU time for cycle= 731 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.97202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 732 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.22e-14 |ddm|= 6.66e-15 + CPU time for cycle= 732 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.47072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 733 E= -74.796718391679 delta_E= 0 |g|= 3.95e-14 |ddm|= 5e-15 + CPU time for cycle= 733 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.34762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 734 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.58e-14 |ddm|= 3.66e-15 + CPU time for cycle= 734 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89366e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 735 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3e-14 |ddm|= 2.55e-15 + CPU time for cycle= 735 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72892e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 736 E= -74.796718391679 delta_E= 0 |g|= 2.9e-14 |ddm|= 6.11e-15 + CPU time for cycle= 736 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 737 E= -74.796718391679 delta_E= 0 |g|= 3.54e-14 |ddm|= 5.41e-15 + CPU time for cycle= 737 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.20719e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 738 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.35e-14 |ddm|= 1.09e-14 + CPU time for cycle= 738 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79932e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 739 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.56e-14 |ddm|= 7.55e-15 + CPU time for cycle= 739 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.57223e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 740 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.18e-14 |ddm|= 4.66e-15 + CPU time for cycle= 740 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75478e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 741 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.16e-14 |ddm|= 1.33e-14 + CPU time for cycle= 741 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.8298e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 742 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.6e-14 |ddm|= 1.67e-14 + CPU time for cycle= 742 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.2914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 743 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.1e-14 |ddm|= 8.44e-15 + CPU time for cycle= 743 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.95498e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058736 +cycle= 744 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.16e-14 |ddm|= 8.66e-15 + CPU time for cycle= 744 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.63799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058725 +cycle= 745 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.13e-14 |ddm|= 5.66e-15 + CPU time for cycle= 745 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39725e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 746 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.82e-14 |ddm|= 2.89e-15 + CPU time for cycle= 746 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8334e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 747 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.17e-14 |ddm|= 4.66e-15 + CPU time for cycle= 747 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.97442e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 748 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.53e-14 |ddm|= 7.55e-15 + CPU time for cycle= 748 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05481e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 749 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.1e-14 |ddm|= 1.47e-14 + CPU time for cycle= 749 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 750 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.44e-14 |ddm|= 1.27e-14 + CPU time for cycle= 750 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.68642e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 751 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.7e-14 |ddm|= 1.75e-14 + CPU time for cycle= 751 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44365e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 752 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.4e-14 |ddm|= 6.66e-15 + CPU time for cycle= 752 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3844e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 753 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.48e-14 |ddm|= 8.22e-15 + CPU time for cycle= 753 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.52084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 754 E= -74.796718391679 delta_E= 0 |g|= 3.14e-14 |ddm|= 3.33e-15 + CPU time for cycle= 754 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.19292e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 755 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.83e-14 |ddm|= 8.1e-15 + CPU time for cycle= 755 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8818e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 756 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.3e-14 |ddm|= 8.1e-15 + CPU time for cycle= 756 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51987e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 757 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.8e-14 |ddm|= 1.33e-14 + CPU time for cycle= 757 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.38743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 758 E= -74.7967183916789 delta_E= 0 |g|= 1.84e-14 |ddm|= 1.89e-14 + CPU time for cycle= 758 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23705e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 759 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.18e-14 |ddm|= 6.77e-15 + CPU time for cycle= 759 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.2667e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 760 E= -74.796718391679 delta_E= 0 |g|= 4.92e-14 |ddm|= 7.11e-15 + CPU time for cycle= 760 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.44371e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 761 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.56e-14 |ddm|= 1.71e-14 + CPU time for cycle= 761 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21585e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 762 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.57e-14 |ddm|= 6.33e-15 + CPU time for cycle= 762 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01648e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 763 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.84e-14 |ddm|= 3.77e-15 + CPU time for cycle= 763 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95441e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 764 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2e-14 |ddm|= 5.11e-15 + CPU time for cycle= 764 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05679e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 765 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.41e-14 |ddm|= 3.44e-15 + CPU time for cycle= 765 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0979e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 766 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.72e-14 |ddm|= 5.77e-15 + CPU time for cycle= 766 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.46408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 767 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.19e-14 |ddm|= 3.44e-15 + CPU time for cycle= 767 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.45006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 768 E= -74.7967183916789 delta_E= 0 |g|= 2.28e-14 |ddm|= 1.64e-14 + CPU time for cycle= 768 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.99365e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 769 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.59e-14 |ddm|= 1.42e-14 + CPU time for cycle= 769 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.29049e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 770 E= -74.7967183916789 delta_E= 0 |g|= 2.47e-14 |ddm|= 1.29e-14 + CPU time for cycle= 770 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.20791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605876 +cycle= 771 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.85e-14 |ddm|= 4.66e-15 + CPU time for cycle= 771 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.4799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605876 +cycle= 772 E= -74.796718391679 delta_E= 0 |g|= 4.55e-14 |ddm|= 6.66e-15 + CPU time for cycle= 772 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.49845e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 773 E= -74.796718391679 delta_E= 0 |g|= 2.5e-14 |ddm|= 1.42e-14 + CPU time for cycle= 773 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05211e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058765 +cycle= 774 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.66e-14 |ddm|= 1.12e-14 + CPU time for cycle= 774 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18062e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 775 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.42e-14 |ddm|= 3.77e-15 + CPU time for cycle= 775 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 776 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.61e-14 |ddm|= 8.22e-15 + CPU time for cycle= 776 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65035e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 777 E= -74.796718391679 delta_E= 0 |g|= 2.64e-14 |ddm|= 6.44e-15 + CPU time for cycle= 777 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42225e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 778 E= -74.796718391679 delta_E= 0 |g|= 3.18e-14 |ddm|= 8.88e-15 + CPU time for cycle= 778 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82039e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058725 +cycle= 779 E= -74.796718391679 delta_E= 0 |g|= 3.13e-14 |ddm|= 3.39e-15 + CPU time for cycle= 779 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77813e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 780 E= -74.796718391679 delta_E= 2.84e-14 |g|= 5.16e-14 |ddm|= 2.55e-15 + CPU time for cycle= 780 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.37122e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 781 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.34e-14 |ddm|= 1.33e-14 + CPU time for cycle= 781 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.04013e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 782 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.09e-14 |ddm|= 5.33e-15 + CPU time for cycle= 782 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05441e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 783 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.76e-14 |ddm|= 7.11e-15 + CPU time for cycle= 783 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09735e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 784 E= -74.796718391679 delta_E= 0 |g|= 4.29e-14 |ddm|= 4.22e-15 + CPU time for cycle= 784 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.80782e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 785 E= -74.796718391679 delta_E= 0 |g|= 4.68e-14 |ddm|= 6.66e-15 + CPU time for cycle= 785 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26376e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 786 E= -74.796718391679 delta_E= 0 |g|= 3.65e-14 |ddm|= 9.1e-15 + CPU time for cycle= 786 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 787 E= -74.796718391679 delta_E= 0 |g|= 4.78e-14 |ddm|= 1.09e-14 + CPU time for cycle= 787 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.49731e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 788 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.31e-14 |ddm|= 1.04e-14 + CPU time for cycle= 788 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85092e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 789 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.29e-14 |ddm|= 3.33e-15 + CPU time for cycle= 789 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55883e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 790 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.56e-14 |ddm|= 9.55e-15 + CPU time for cycle= 790 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.31556e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 791 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.38e-14 |ddm|= 6e-15 + CPU time for cycle= 791 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0728e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 792 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.94e-14 |ddm|= 5.11e-15 + CPU time for cycle= 792 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.47549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 793 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.05e-14 |ddm|= 3.77e-15 + CPU time for cycle= 793 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.66843e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 794 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.66e-14 |ddm|= 4.44e-15 + CPU time for cycle= 794 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.5322e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 795 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.08e-14 |ddm|= 6.22e-15 + CPU time for cycle= 795 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.83892e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 796 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.74e-14 |ddm|= 2.36e-15 + CPU time for cycle= 796 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.32745e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 797 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.8e-14 |ddm|= 1.24e-14 + CPU time for cycle= 797 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.4764e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 798 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.73e-14 |ddm|= 2.2e-15 + CPU time for cycle= 798 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.5912e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 799 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.35e-14 |ddm|= 7.55e-15 + CPU time for cycle= 799 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.2377e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 800 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.83e-14 |ddm|= 2.44e-15 + CPU time for cycle= 800 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.60036e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 801 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.77e-14 |ddm|= 7.55e-15 + CPU time for cycle= 801 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 802 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.65e-14 |ddm|= 6.77e-15 + CPU time for cycle= 802 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.2091e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 803 E= -74.796718391679 delta_E= 0 |g|= 2.71e-14 |ddm|= 6e-15 + CPU time for cycle= 803 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49324e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 804 E= -74.796718391679 delta_E= 0 |g|= 3.9e-14 |ddm|= 3.77e-15 + CPU time for cycle= 804 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6551e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 805 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.25e-14 |ddm|= 4.22e-15 + CPU time for cycle= 805 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64712e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 806 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.87e-14 |ddm|= 3.22e-15 + CPU time for cycle= 806 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.5492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 807 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.98e-14 |ddm|= 1.04e-14 + CPU time for cycle= 807 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08065e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 808 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.03e-14 |ddm|= 7.55e-15 + CPU time for cycle= 808 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.31196e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 809 E= -74.796718391679 delta_E= 0 |g|= 4.66e-14 |ddm|= 4.66e-15 + CPU time for cycle= 809 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.17124e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 810 E= -74.796718391679 delta_E= 0 |g|= 3.48e-14 |ddm|= 1.08e-14 + CPU time for cycle= 810 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.86383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 811 E= -74.796718391679 delta_E= 0 |g|= 5.17e-14 |ddm|= 1.14e-14 + CPU time for cycle= 811 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03453e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 812 E= -74.796718391679 delta_E= 0 |g|= 5.18e-14 |ddm|= 4.22e-15 + CPU time for cycle= 812 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64186e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 813 E= -74.796718391679 delta_E= 0 |g|= 5.91e-14 |ddm|= 2.44e-15 + CPU time for cycle= 813 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 814 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.74e-14 |ddm|= 9.99e-15 + CPU time for cycle= 814 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01684e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 815 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.77e-14 |ddm|= 1.15e-14 + CPU time for cycle= 815 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93048e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 816 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.99e-14 |ddm|= 1.6e-14 + CPU time for cycle= 816 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95131e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 817 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.16e-14 |ddm|= 5.11e-15 + CPU time for cycle= 817 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 818 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.04e-14 |ddm|= 3.44e-15 + CPU time for cycle= 818 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.40763e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 819 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.29e-14 |ddm|= 2.66e-15 + CPU time for cycle= 819 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19123e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 820 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.09e-14 |ddm|= 3.77e-15 + CPU time for cycle= 820 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96701e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 821 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.58e-14 |ddm|= 6.66e-15 + CPU time for cycle= 821 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55452e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 822 E= -74.796718391679 delta_E= 0 |g|= 2.87e-14 |ddm|= 6.11e-15 + CPU time for cycle= 822 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 823 E= -74.796718391679 delta_E= 0 |g|= 3.56e-14 |ddm|= 4.88e-15 + CPU time for cycle= 823 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73126e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 824 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.97e-14 |ddm|= 6.33e-15 + CPU time for cycle= 824 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.20551e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 825 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.69e-14 |ddm|= 6.11e-15 + CPU time for cycle= 825 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75648e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 826 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.4e-14 |ddm|= 3.11e-15 + CPU time for cycle= 826 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64132e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 827 E= -74.796718391679 delta_E= 0 |g|= 2.84e-14 |ddm|= 9.99e-15 + CPU time for cycle= 827 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19813e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 828 E= -74.796718391679 delta_E= 0 |g|= 3.38e-14 |ddm|= 4.66e-15 + CPU time for cycle= 828 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19863e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 829 E= -74.796718391679 delta_E= 0 |g|= 2.98e-14 |ddm|= 1.27e-14 + CPU time for cycle= 829 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26774e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 830 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.4e-14 |ddm|= 3.77e-15 + CPU time for cycle= 830 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08409e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 831 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.25e-14 |ddm|= 3.44e-15 + CPU time for cycle= 831 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 832 E= -74.796718391679 delta_E= 0 |g|= 4.78e-14 |ddm|= 8.88e-15 + CPU time for cycle= 832 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72342e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 833 E= -74.796718391679 delta_E= 0 |g|= 2.33e-14 |ddm|= 9.1e-15 + CPU time for cycle= 833 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.96518e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 834 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.95e-14 |ddm|= 4.95e-15 + CPU time for cycle= 834 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.86021e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 835 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.59e-14 |ddm|= 4.82e-15 + CPU time for cycle= 835 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31175e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 836 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.21e-14 |ddm|= 7.88e-15 + CPU time for cycle= 836 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63192e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 837 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.43e-14 |ddm|= 9.55e-15 + CPU time for cycle= 837 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.47018e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 838 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.96e-14 |ddm|= 1.29e-14 + CPU time for cycle= 838 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 839 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.3e-14 |ddm|= 1.09e-14 + CPU time for cycle= 839 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 840 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.86e-14 |ddm|= 7.55e-15 + CPU time for cycle= 840 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.99985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 841 E= -74.796718391679 delta_E= 0 |g|= 4.11e-14 |ddm|= 1.58e-14 + CPU time for cycle= 841 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.94381e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 842 E= -74.796718391679 delta_E= 0 |g|= 3.02e-14 |ddm|= 2.66e-15 + CPU time for cycle= 842 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.84864e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 843 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.93e-14 |ddm|= 7.66e-15 + CPU time for cycle= 843 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.87023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 844 E= -74.7967183916789 delta_E= 0 |g|= 2.39e-14 |ddm|= 7.11e-15 + CPU time for cycle= 844 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09361e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 845 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.61e-14 |ddm|= 7.66e-15 + CPU time for cycle= 845 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97399e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 846 E= -74.796718391679 delta_E= 0 |g|= 2.81e-14 |ddm|= 2.33e-15 + CPU time for cycle= 846 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37039e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 847 E= -74.796718391679 delta_E= 0 |g|= 2.52e-14 |ddm|= 7.22e-15 + CPU time for cycle= 847 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60975e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 848 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.91e-14 |ddm|= 2.33e-15 + CPU time for cycle= 848 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00409e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 849 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2e-14 |ddm|= 8.88e-15 + CPU time for cycle= 849 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.13753e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 850 E= -74.796718391679 delta_E= 0 |g|= 4.1e-14 |ddm|= 5.33e-15 + CPU time for cycle= 850 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.27796e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 851 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.39e-14 |ddm|= 3.77e-15 + CPU time for cycle= 851 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.06723e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 852 E= -74.796718391679 delta_E= 0 |g|= 4.15e-14 |ddm|= 1.55e-14 + CPU time for cycle= 852 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.13494e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 853 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.88e-14 |ddm|= 6.66e-15 + CPU time for cycle= 853 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.652e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 854 E= -74.796718391679 delta_E= 0 |g|= 2.63e-14 |ddm|= 8.44e-15 + CPU time for cycle= 854 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.54385e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 855 E= -74.796718391679 delta_E= 0 |g|= 1.59e-14 |ddm|= 2.66e-15 + CPU time for cycle= 855 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.41831e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 856 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.8e-14 |ddm|= 3.33e-15 + CPU time for cycle= 856 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70686e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 857 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.76e-14 |ddm|= 1.24e-14 + CPU time for cycle= 857 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.37761e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 858 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.76e-14 |ddm|= 1.12e-14 + CPU time for cycle= 858 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62245e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 859 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.75e-14 |ddm|= 6.99e-15 + CPU time for cycle= 859 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02529e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 860 E= -74.796718391679 delta_E= 0 |g|= 2.58e-14 |ddm|= 4.11e-15 + CPU time for cycle= 860 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.26963e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 861 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.93e-14 |ddm|= 2.89e-15 + CPU time for cycle= 861 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60361e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 862 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.58e-14 |ddm|= 9.55e-15 + CPU time for cycle= 862 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24577e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 863 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.7e-14 |ddm|= 2.18e-14 + CPU time for cycle= 863 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30941e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 864 E= -74.796718391679 delta_E= 0 |g|= 1.95e-14 |ddm|= 1.04e-14 + CPU time for cycle= 864 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.10997e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 865 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 1.72e-14 |ddm|= 6.22e-15 + CPU time for cycle= 865 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39111e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 866 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.81e-14 |ddm|= 3.33e-15 + CPU time for cycle= 866 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13123e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 867 E= -74.796718391679 delta_E= 0 |g|= 2.59e-14 |ddm|= 2.89e-15 + CPU time for cycle= 867 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 868 E= -74.796718391679 delta_E= 0 |g|= 4.64e-14 |ddm|= 1.19e-14 + CPU time for cycle= 868 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.53421e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058704 +cycle= 869 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.1e-14 |ddm|= 4.22e-15 + CPU time for cycle= 869 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09611e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 870 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.09e-14 |ddm|= 4.88e-15 + CPU time for cycle= 870 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.03738e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 871 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.07e-14 |ddm|= 7.99e-15 + CPU time for cycle= 871 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31915e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 872 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.45e-14 |ddm|= 3.77e-15 + CPU time for cycle= 872 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.61914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 873 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.06e-14 |ddm|= 2.89e-15 + CPU time for cycle= 873 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.79459e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 874 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.64e-14 |ddm|= 1.13e-14 + CPU time for cycle= 874 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.68234e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 875 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.92e-14 |ddm|= 3.33e-15 + CPU time for cycle= 875 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.53426e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 876 E= -74.796718391679 delta_E= 0 |g|= 3.87e-14 |ddm|= 1.01e-14 + CPU time for cycle= 876 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02667e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 877 E= -74.796718391679 delta_E= 0 |g|= 2.08e-14 |ddm|= 8.44e-15 + CPU time for cycle= 877 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 878 E= -74.796718391679 delta_E= 0 |g|= 2.58e-14 |ddm|= 1.09e-14 + CPU time for cycle= 878 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.80295e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 879 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.49e-14 |ddm|= 9.55e-15 + CPU time for cycle= 879 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 880 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.56e-14 |ddm|= 3e-15 + CPU time for cycle= 880 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 881 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.53e-14 |ddm|= 3.33e-15 + CPU time for cycle= 881 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96567e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 882 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.31e-14 |ddm|= 5.88e-15 + CPU time for cycle= 882 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25931e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 883 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.11e-14 |ddm|= 7.55e-15 + CPU time for cycle= 883 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.46155e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058686 +cycle= 884 E= -74.796718391679 delta_E= 0 |g|= 2.5e-14 |ddm|= 1.23e-14 + CPU time for cycle= 884 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07512e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 885 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.61e-14 |ddm|= 8.1e-15 + CPU time for cycle= 885 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32488e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 886 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2e-14 |ddm|= 7.55e-15 + CPU time for cycle= 886 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.30388e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 887 E= -74.796718391679 delta_E= 0 |g|= 4.35e-14 |ddm|= 9.99e-15 + CPU time for cycle= 887 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9018e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 888 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.72e-14 |ddm|= 8.66e-15 + CPU time for cycle= 888 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.78381e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 889 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.92e-14 |ddm|= 3.77e-15 + CPU time for cycle= 889 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.54712e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 890 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.44e-14 |ddm|= 4.22e-15 + CPU time for cycle= 890 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058747 +cycle= 891 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.18e-14 |ddm|= 1.18e-14 + CPU time for cycle= 891 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48581e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 892 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.54e-14 |ddm|= 6.66e-15 + CPU time for cycle= 892 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 893 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.45e-14 |ddm|= 9.99e-15 + CPU time for cycle= 893 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.498e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 894 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.12e-14 |ddm|= 2.74e-15 + CPU time for cycle= 894 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058765 +cycle= 895 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.24e-14 |ddm|= 5.88e-15 + CPU time for cycle= 895 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.82695e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 896 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4e-14 |ddm|= 1.8e-14 + CPU time for cycle= 896 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.87896e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 897 E= -74.796718391679 delta_E= 0 |g|= 6.59e-14 |ddm|= 5.11e-15 + CPU time for cycle= 897 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.45539e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 898 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.56e-14 |ddm|= 3.11e-15 + CPU time for cycle= 898 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81059e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 899 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.5e-14 |ddm|= 1.5e-14 + CPU time for cycle= 899 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.28556e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 900 E= -74.796718391679 delta_E= 0 |g|= 3.9e-14 |ddm|= 6.33e-15 + CPU time for cycle= 900 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.05437e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 901 E= -74.796718391679 delta_E= 0 |g|= 5e-14 |ddm|= 5.44e-15 + CPU time for cycle= 901 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98495e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 902 E= -74.796718391679 delta_E= 0 |g|= 4.61e-14 |ddm|= 4.44e-15 + CPU time for cycle= 902 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11064e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 903 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.93e-14 |ddm|= 5.33e-15 + CPU time for cycle= 903 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 904 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.91e-14 |ddm|= 2.91e-15 + CPU time for cycle= 904 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.00549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 905 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.97e-14 |ddm|= 2.08e-15 + CPU time for cycle= 905 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9058e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 906 E= -74.796718391679 delta_E= 4.26e-14 |g|= 3.4e-14 |ddm|= 5.55e-15 + CPU time for cycle= 906 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.14692e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 907 E= -74.796718391679 delta_E= 0 |g|= 2.94e-14 |ddm|= 4.22e-15 + CPU time for cycle= 907 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.67713e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 908 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.33e-14 |ddm|= 5.22e-15 + CPU time for cycle= 908 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.60757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 909 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.76e-14 |ddm|= 1.08e-14 + CPU time for cycle= 909 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.73873e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 910 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.6e-14 |ddm|= 4.22e-15 + CPU time for cycle= 910 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.32312e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 911 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.32e-14 |ddm|= 8.44e-15 + CPU time for cycle= 911 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.7598e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 912 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.99e-14 |ddm|= 3.77e-15 + CPU time for cycle= 912 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.3892e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 913 E= -74.796718391679 delta_E= 0 |g|= 3.26e-14 |ddm|= 5.88e-15 + CPU time for cycle= 913 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.03001e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 914 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.81e-14 |ddm|= 7.55e-15 + CPU time for cycle= 914 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.6689e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 915 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.99e-14 |ddm|= 4e-15 + CPU time for cycle= 915 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.18794e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 916 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.81e-14 |ddm|= 4.88e-15 + CPU time for cycle= 916 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.68622e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 917 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.24e-14 |ddm|= 6.33e-15 + CPU time for cycle= 917 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42468e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 918 E= -74.796718391679 delta_E= 0 |g|= 2.91e-14 |ddm|= 1.01e-14 + CPU time for cycle= 918 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.40524e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 919 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.58e-14 |ddm|= 8.44e-15 + CPU time for cycle= 919 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03485e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 920 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.26e-14 |ddm|= 1.09e-14 + CPU time for cycle= 920 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87203e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 921 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.97e-14 |ddm|= 8.66e-15 + CPU time for cycle= 921 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53912e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 922 E= -74.796718391679 delta_E= 0 |g|= 2.07e-14 |ddm|= 6.66e-15 + CPU time for cycle= 922 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04955e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 923 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.1e-14 |ddm|= 1.37e-14 + CPU time for cycle= 923 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08252e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 924 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.49e-14 |ddm|= 1.52e-14 + CPU time for cycle= 924 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42258e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 925 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.93e-14 |ddm|= 8.1e-15 + CPU time for cycle= 925 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51745e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 926 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.96e-14 |ddm|= 1.33e-15 + CPU time for cycle= 926 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.21079e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 927 E= -74.796718391679 delta_E= 0 |g|= 2.34e-14 |ddm|= 2.89e-15 + CPU time for cycle= 927 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.97627e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 928 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.72e-14 |ddm|= 4.66e-15 + CPU time for cycle= 928 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70016e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 929 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.59e-14 |ddm|= 7.55e-15 + CPU time for cycle= 929 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.52166e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 930 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.34e-14 |ddm|= 1.09e-14 + CPU time for cycle= 930 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64449e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 931 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.35e-14 |ddm|= 5.11e-15 + CPU time for cycle= 931 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.69924e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 932 E= -74.796718391679 delta_E= 0 |g|= 5.09e-14 |ddm|= 1.31e-14 + CPU time for cycle= 932 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50546e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 933 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.14e-14 |ddm|= 3.77e-15 + CPU time for cycle= 933 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 934 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.46e-14 |ddm|= 9.99e-15 + CPU time for cycle= 934 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.55989e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 935 E= -74.796718391679 delta_E= 0 |g|= 3.19e-14 |ddm|= 5.66e-15 + CPU time for cycle= 935 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.29509e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 936 E= -74.796718391679 delta_E= 0 |g|= 2.84e-14 |ddm|= 2.89e-15 + CPU time for cycle= 936 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.15711e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 937 E= -74.796718391679 delta_E= 0 |g|= 2.82e-14 |ddm|= 3.77e-15 + CPU time for cycle= 937 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.98244e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 938 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.91e-14 |ddm|= 2.81e-15 + CPU time for cycle= 938 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.29164e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 939 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.69e-14 |ddm|= 6e-15 + CPU time for cycle= 939 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82032e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 940 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.48e-14 |ddm|= 7.55e-15 + CPU time for cycle= 940 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08051e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 941 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.59e-14 |ddm|= 2.55e-15 + CPU time for cycle= 941 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 942 E= -74.796718391679 delta_E= 0 |g|= 4.09e-14 |ddm|= 1.09e-14 + CPU time for cycle= 942 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88551e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 943 E= -74.796718391679 delta_E= 0 |g|= 2.48e-14 |ddm|= 6.11e-15 + CPU time for cycle= 943 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48903e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 944 E= -74.796718391679 delta_E= 0 |g|= 3.05e-14 |ddm|= 1.24e-14 + CPU time for cycle= 944 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93371e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 945 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.66e-14 |ddm|= 5.55e-15 + CPU time for cycle= 945 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41285e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 946 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.49e-14 |ddm|= 8.88e-15 + CPU time for cycle= 946 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42725e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 947 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.37e-14 |ddm|= 1.04e-14 + CPU time for cycle= 947 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.5151e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 948 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.57e-14 |ddm|= 1.84e-14 + CPU time for cycle= 948 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01082e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 949 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.96e-14 |ddm|= 3.55e-15 + CPU time for cycle= 949 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 950 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.48e-14 |ddm|= 1.18e-14 + CPU time for cycle= 950 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.85779e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 951 E= -74.7967183916789 delta_E= 0 |g|= 2.36e-14 |ddm|= 2.89e-15 + CPU time for cycle= 951 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 952 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 1.1e-14 |ddm|= 1.42e-14 + CPU time for cycle= 952 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.32966e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 953 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.83e-14 |ddm|= 3e-15 + CPU time for cycle= 953 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26703e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 954 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.65e-14 |ddm|= 2.22e-15 + CPU time for cycle= 954 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.20343e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 955 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.21e-14 |ddm|= 7.55e-15 + CPU time for cycle= 955 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34891e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 956 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.42e-14 |ddm|= 7.55e-15 + CPU time for cycle= 956 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 957 E= -74.796718391679 delta_E= 2.84e-14 |g|= 5.19e-14 |ddm|= 2.89e-15 + CPU time for cycle= 957 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.07222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058747 +cycle= 958 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.05e-14 |ddm|= 1.89e-15 + CPU time for cycle= 958 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74419e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 959 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.29e-14 |ddm|= 7.33e-15 + CPU time for cycle= 959 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78436e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 960 E= -74.7967183916789 delta_E= 0 |g|= 3.23e-14 |ddm|= 5.33e-15 + CPU time for cycle= 960 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.48113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 961 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.83e-14 |ddm|= 3.66e-15 + CPU time for cycle= 961 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.86597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 962 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.9e-14 |ddm|= 4.66e-15 + CPU time for cycle= 962 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 963 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.72e-14 |ddm|= 1.35e-14 + CPU time for cycle= 963 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65438e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 964 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.32e-14 |ddm|= 1.29e-14 + CPU time for cycle= 964 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01472e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 965 E= -74.796718391679 delta_E= 0 |g|= 2.05e-14 |ddm|= 8.88e-15 + CPU time for cycle= 965 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 966 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.31e-14 |ddm|= 6.55e-15 + CPU time for cycle= 966 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24318e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 967 E= -74.7967183916789 delta_E= 0 |g|= 4.19e-14 |ddm|= 1.29e-14 + CPU time for cycle= 967 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.61983e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 968 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.02e-14 |ddm|= 7.11e-15 + CPU time for cycle= 968 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.13955e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 969 E= -74.796718391679 delta_E= 0 |g|= 2.23e-14 |ddm|= 6.44e-15 + CPU time for cycle= 969 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.46938e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 970 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.74e-14 |ddm|= 5.45e-15 + CPU time for cycle= 970 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.56619e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 971 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.61e-14 |ddm|= 8.44e-15 + CPU time for cycle= 971 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.52636e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 972 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.3e-14 |ddm|= 6.33e-15 + CPU time for cycle= 972 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.03621e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 973 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.81e-14 |ddm|= 1.17e-14 + CPU time for cycle= 973 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.31873e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 974 E= -74.796718391679 delta_E= 4.26e-14 |g|= 2.28e-14 |ddm|= 6.11e-15 + CPU time for cycle= 974 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.57721e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 975 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.81e-14 |ddm|= 8.44e-15 + CPU time for cycle= 975 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.34765e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 976 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.97e-14 |ddm|= 4.88e-15 + CPU time for cycle= 976 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3472e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 977 E= -74.796718391679 delta_E= 0 |g|= 4.89e-14 |ddm|= 5.77e-15 + CPU time for cycle= 977 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.58886e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 978 E= -74.796718391679 delta_E= 0 |g|= 3.58e-14 |ddm|= 6.22e-15 + CPU time for cycle= 978 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75074e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226069 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 979 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.06e-14 |ddm|= 5.33e-15 + CPU time for cycle= 979 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.42991e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 980 E= -74.796718391679 delta_E= 0 |g|= 2.55e-14 |ddm|= 3e-15 + CPU time for cycle= 980 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 981 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.14e-14 |ddm|= 2.33e-15 + CPU time for cycle= 981 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37048e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 982 E= -74.796718391679 delta_E= 0 |g|= 4.08e-14 |ddm|= 5.44e-15 + CPU time for cycle= 982 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89945e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 983 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.06e-14 |ddm|= 2.55e-15 + CPU time for cycle= 983 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09808e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 984 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.74e-14 |ddm|= 1.6e-14 + CPU time for cycle= 984 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.407e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 985 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.62e-14 |ddm|= 7.99e-15 + CPU time for cycle= 985 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07666e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 986 E= -74.796718391679 delta_E= 0 |g|= 4.65e-14 |ddm|= 9.99e-15 + CPU time for cycle= 986 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.85643e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 987 E= -74.796718391679 delta_E= 0 |g|= 2.29e-14 |ddm|= 7.11e-15 + CPU time for cycle= 987 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.29297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 988 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.02e-14 |ddm|= 1.84e-14 + CPU time for cycle= 988 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.40278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 989 E= -74.796718391679 delta_E= 0 |g|= 2.95e-14 |ddm|= 1.55e-14 + CPU time for cycle= 989 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 990 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.17e-14 |ddm|= 1.33e-14 + CPU time for cycle= 990 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48105e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 991 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.42e-14 |ddm|= 9.1e-15 + CPU time for cycle= 991 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99562e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 992 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.77e-14 |ddm|= 1.22e-14 + CPU time for cycle= 992 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 993 E= -74.796718391679 delta_E= -7.11e-14 |g|= 2.9e-14 |ddm|= 1.18e-14 + CPU time for cycle= 993 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.76328e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 994 E= -74.796718391679 delta_E= 4.26e-14 |g|= 3.18e-14 |ddm|= 4.22e-15 + CPU time for cycle= 994 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.13641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 995 E= -74.796718391679 delta_E= 0 |g|= 3.17e-14 |ddm|= 7.55e-15 + CPU time for cycle= 995 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.13218e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 996 E= -74.796718391679 delta_E= 0 |g|= 3.93e-14 |ddm|= 4.88e-15 + CPU time for cycle= 996 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.15628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 997 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.87e-14 |ddm|= 4.33e-15 + CPU time for cycle= 997 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.30893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 998 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.32e-14 |ddm|= 1.22e-14 + CPU time for cycle= 998 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68306e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058693 +cycle= 999 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.52e-14 |ddm|= 8.33e-15 + CPU time for cycle= 999 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.97763e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1000 E= -74.796718391679 delta_E= 0 |g|= 2.94e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1000 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1001 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.48e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1001 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.48656e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1002 E= -74.796718391679 delta_E= 0 |g|= 2.55e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1002 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.42806e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1003 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.78e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1003 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4838e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1004 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.23e-14 |ddm|= 1.01e-14 + CPU time for cycle= 1004 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46429e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1005 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.78e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1005 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.94432e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1006 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.07e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1006 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.56864e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1007 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.26e-14 |ddm|= 7.22e-15 + CPU time for cycle= 1007 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85174e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1008 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.89e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1008 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57633e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605876 +cycle= 1009 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 6.08e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1009 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.3939e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1010 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.8e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1010 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.83015e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 1011 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.43e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1011 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.26333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1012 E= -74.796718391679 delta_E= 2.84e-14 |g|= 5.4e-14 |ddm|= 1.1e-14 + CPU time for cycle= 1012 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1013 E= -74.796718391679 delta_E= 0 |g|= 2.86e-14 |ddm|= 1.33e-14 + CPU time for cycle= 1013 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17512e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1014 E= -74.796718391679 delta_E= 0 |g|= 5.21e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1014 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0963e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1015 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.21e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1015 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09585e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1016 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.92e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1016 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.78516e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1017 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.09e-14 |ddm|= 4.77e-15 + CPU time for cycle= 1017 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=3.12762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1018 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.78e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1018 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.22337e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 1019 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.92e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1019 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.05785e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 1020 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.04e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1020 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.10657e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 1021 E= -74.7967183916789 delta_E= 0 |g|= 3.25e-14 |ddm|= 2.64e-15 + CPU time for cycle= 1021 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.10718e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1022 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.63e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1022 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87106e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1023 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.38e-14 |ddm|= 1.27e-14 + CPU time for cycle= 1023 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81613e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1024 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.87e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1024 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50621e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 1025 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.29e-14 |ddm|= 1.38e-14 + CPU time for cycle= 1025 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.97949e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1026 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.25e-14 |ddm|= 1.75e-14 + CPU time for cycle= 1026 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.79887e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 1027 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.63e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1027 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.63909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 1028 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.91e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1028 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.97904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1029 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.19e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1029 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.81611e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 1030 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.43e-14 |ddm|= 3.8e-15 + CPU time for cycle= 1030 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11695e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1031 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.65e-14 |ddm|= 8.77e-15 + CPU time for cycle= 1031 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.83787e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1032 E= -74.796718391679 delta_E= 0 |g|= 4.44e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1032 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.7872e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 1033 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.12e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1033 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.62288e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1034 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.96e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1034 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.70622e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1035 E= -74.796718391679 delta_E= 0 |g|= 4.57e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1035 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07311e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1036 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.65e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1036 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.64811e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1037 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.49e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1037 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=4.338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1038 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.26e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1038 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90996e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 1039 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.2e-14 |ddm|= 1.55e-14 + CPU time for cycle= 1039 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60785e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 1040 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.61e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1040 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.84556e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1041 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.45e-14 |ddm|= 1.89e-14 + CPU time for cycle= 1041 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.57941e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058765 +cycle= 1042 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.61e-14 |ddm|= 1.58e-14 + CPU time for cycle= 1042 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1043 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.43e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1043 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1044 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.32e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1044 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.56215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1045 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.38e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1045 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1046 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.82e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1046 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39361e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1047 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.2e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1047 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60478e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605876 +cycle= 1048 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.5e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1048 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6696e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1049 E= -74.796718391679 delta_E= 0 |g|= 3.73e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1049 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7079e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1050 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.34e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1050 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78648e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1051 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.7e-14 |ddm|= 1.33e-15 + CPU time for cycle= 1051 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42502e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 1052 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.91e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1052 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.20023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1053 E= -74.796718391679 delta_E= 0 |g|= 2.64e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1053 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.4817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1054 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.39e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1054 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.62538e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1055 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.56e-14 |ddm|= 5.66e-15 + CPU time for cycle= 1055 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91156e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1056 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.52e-14 |ddm|= 1.89e-15 + CPU time for cycle= 1056 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07658e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1057 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.33e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1057 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52578e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1058 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.8e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1058 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74828e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 1059 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.98e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1059 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.54518e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 1060 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.02e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1060 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07134e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1061 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.98e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1061 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.26849e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1062 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1062 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6294e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1063 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.83e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1063 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.46816e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1064 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.41e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1064 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78467e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1065 E= -74.796718391679 delta_E= 0 |g|= 2.64e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1065 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27019e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1066 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.97e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1066 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7366e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1067 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.54e-14 |ddm|= 1.62e-14 + CPU time for cycle= 1067 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.45734e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 1068 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.83e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1068 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.36387e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1069 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.65e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1069 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.08116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058704 +cycle= 1070 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.08e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1070 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.5837e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1071 E= -74.796718391679 delta_E= 0 |g|= 2.35e-14 |ddm|= 1.84e-14 + CPU time for cycle= 1071 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.9051e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1072 E= -74.796718391679 delta_E= 0 |g|= 2.81e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1072 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.69104e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 1073 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.16e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1073 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.46158e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1074 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.48e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1074 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00723e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1075 E= -74.796718391679 delta_E= 0 |g|= 3.12e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1075 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.31474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1076 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.26e-14 |ddm|= 1.02e-14 + CPU time for cycle= 1076 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.53396e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1077 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.42e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1077 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4381e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1078 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.02e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1078 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04841e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 1079 E= -74.796718391679 delta_E= 0 |g|= 3.38e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1079 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.98766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 1080 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4e-14 |ddm|= 1.31e-14 + CPU time for cycle= 1080 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81656e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 1081 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 5e-14 |ddm|= 1.89e-15 + CPU time for cycle= 1081 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.46083e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1082 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.65e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1082 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1083 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.37e-14 |ddm|= 2.21e-15 + CPU time for cycle= 1083 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.34815e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1084 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.06e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1084 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.08775e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1085 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.01e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1085 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.97817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1086 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.12e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1086 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=1.78796e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1087 E= -74.796718391679 delta_E= 0 |g|= 5.13e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1087 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.80415e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 1088 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.42e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1088 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.1628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1089 E= -74.796718391679 delta_E= 4.26e-14 |g|= 2.34e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1089 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.48981e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1090 E= -74.796718391679 delta_E= 0 |g|= 1.84e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1090 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.29193e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1091 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.88e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1091 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.09509e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1092 E= -74.796718391679 delta_E= 0 |g|= 3.96e-14 |ddm|= 3.29e-15 + CPU time for cycle= 1092 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 1093 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.69e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1093 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.47849e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 1094 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.81e-14 |ddm|= 3.15e-15 + CPU time for cycle= 1094 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.37057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058697 +cycle= 1095 E= -74.7967183916789 delta_E= 0 |g|= 3.97e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1095 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1096 E= -74.7967183916789 delta_E= 0 |g|= 4.63e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1096 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48428e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1097 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.89e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1097 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.27463e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1098 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.25e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1098 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 1099 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.6e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1099 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1100 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.44e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1100 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99133e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1101 E= -74.796718391679 delta_E= 0 |g|= 3.67e-14 |ddm|= 2.37e-15 + CPU time for cycle= 1101 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50062e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1102 E= -74.796718391679 delta_E= 0 |g|= 1.63e-14 |ddm|= 8.99e-15 + CPU time for cycle= 1102 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1103 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.26e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1103 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 1104 E= -74.796718391679 delta_E= 0 |g|= 2.37e-14 |ddm|= 7.22e-15 + CPU time for cycle= 1104 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.32051e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1105 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.9e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1105 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.78047e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1106 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.26e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1106 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.13629e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1107 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.69e-14 |ddm|= 1.55e-14 + CPU time for cycle= 1107 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.66903e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1108 E= -74.796718391679 delta_E= 0 |g|= 4.49e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1108 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.10236e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1109 E= -74.796718391679 delta_E= 0 |g|= 5.06e-14 |ddm|= 3.87e-15 + CPU time for cycle= 1109 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3889e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1110 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.27e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1110 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.40863e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1111 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.93e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1111 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.63837e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1112 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.25e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1112 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24418e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1113 E= -74.796718391679 delta_E= 0 |g|= 3.75e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1113 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67948e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1114 E= -74.796718391679 delta_E= 0 |g|= 3.35e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1114 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.22524e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 1115 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.65e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1115 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.26205e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1116 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.33e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1116 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36476e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1117 E= -74.796718391679 delta_E= 0 |g|= 4.04e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1117 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36158e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1118 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.83e-14 |ddm|= 4.77e-15 + CPU time for cycle= 1118 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.55528e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 1119 E= -74.7967183916789 delta_E= 0 |g|= 3.33e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1119 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34839e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1120 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.23e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1120 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.80367e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1121 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.86e-14 |ddm|= 6e-15 + CPU time for cycle= 1121 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04823e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1122 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.31e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1122 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.86254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1123 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.8e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1123 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.08152e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1124 E= -74.796718391679 delta_E= 0 |g|= 1.85e-14 |ddm|= 8.55e-15 + CPU time for cycle= 1124 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1125 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.66e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1125 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.28758e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1126 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.94e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1126 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.66818e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 1127 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.08e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1127 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4472e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1128 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.29e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1128 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1129 E= -74.796718391679 delta_E= 0 |g|= 3.73e-14 |ddm|= 5.66e-15 + CPU time for cycle= 1129 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.26884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 1130 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.7e-14 |ddm|= 5.66e-15 + CPU time for cycle= 1130 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21512e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1131 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.1e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1131 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.8374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1132 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.88e-14 |ddm|= 1.24e-14 + CPU time for cycle= 1132 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.68481e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1133 E= -74.796718391679 delta_E= 0 |g|= 2.35e-14 |ddm|= 4.57e-15 + CPU time for cycle= 1133 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57298e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 1134 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.83e-14 |ddm|= 3.19e-15 + CPU time for cycle= 1134 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.52024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1135 E= -74.796718391679 delta_E= 0 |g|= 3.7e-14 |ddm|= 2.55e-15 + CPU time for cycle= 1135 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6244e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1136 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.44e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1136 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.64463e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1137 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.73e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1137 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54688e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1138 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.63e-14 |ddm|= 4.77e-15 + CPU time for cycle= 1138 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.49217e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1139 E= -74.796718391679 delta_E= 0 |g|= 3.89e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1139 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.35041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1140 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.92e-14 |ddm|= 1.11e-14 + CPU time for cycle= 1140 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01147e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1141 E= -74.796718391679 delta_E= 0 |g|= 3.45e-14 |ddm|= 5.66e-15 + CPU time for cycle= 1141 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.42543e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 1142 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.04e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1142 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.34658e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1143 E= -74.796718391679 delta_E= 0 |g|= 2.79e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1143 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.92042e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 1144 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.39e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1144 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.57835e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1145 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.78e-14 |ddm|= 4.08e-15 + CPU time for cycle= 1145 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.62902e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1146 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.79e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1146 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.65875e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1147 E= -74.796718391679 delta_E= 0 |g|= 3.98e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1147 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93975e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1148 E= -74.796718391679 delta_E= 0 |g|= 5.39e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1148 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.72427e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1149 E= -74.796718391679 delta_E= 0 |g|= 4.3e-14 |ddm|= 1.02e-14 + CPU time for cycle= 1149 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.11123e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1150 E= -74.796718391679 delta_E= 0 |g|= 4.4e-14 |ddm|= 2.78e-15 + CPU time for cycle= 1150 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1151 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.75e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1151 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.5329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1152 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.57e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1152 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.83349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1153 E= -74.796718391679 delta_E= 0 |g|= 3.18e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1153 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.18176e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1154 E= -74.796718391679 delta_E= 0 |g|= 2.74e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1154 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.20343e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1155 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.68e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1155 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.32944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1156 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.38e-14 |ddm|= 3e-15 + CPU time for cycle= 1156 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.09917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058754 +cycle= 1157 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.05e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1157 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77748e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 1158 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.45e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1158 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32099e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1159 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.2e-14 |ddm|= 3.57e-15 + CPU time for cycle= 1159 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42334e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1160 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.15e-14 |ddm|= 5e-15 + CPU time for cycle= 1160 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.11311e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1161 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.69e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1161 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49148e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1162 E= -74.796718391679 delta_E= 0 |g|= 2.52e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1162 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1163 E= -74.796718391679 delta_E= 0 |g|= 3.13e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1163 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.42346e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1164 E= -74.796718391679 delta_E= 0 |g|= 2.84e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1164 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49779e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1165 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.81e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1165 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82268e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1166 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.91e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1166 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23226e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1167 E= -74.796718391679 delta_E= 0 |g|= 2.52e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1167 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1168 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.08e-14 |ddm|= 4e-15 + CPU time for cycle= 1168 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58102e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 1169 E= -74.796718391679 delta_E= 0 |g|= 2.03e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1169 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1170 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.79e-14 |ddm|= 3.79e-15 + CPU time for cycle= 1170 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24182e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1171 E= -74.796718391679 delta_E= 0 |g|= 2.43e-14 |ddm|= 4.77e-15 + CPU time for cycle= 1171 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58569e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1172 E= -74.796718391679 delta_E= 0 |g|= 4.76e-14 |ddm|= 6e-15 + CPU time for cycle= 1172 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.13659e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1173 E= -74.796718391679 delta_E= 0 |g|= 2.97e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1173 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.66892e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1174 E= -74.796718391679 delta_E= 0 |g|= 5.29e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1174 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.7839e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1175 E= -74.796718391679 delta_E= 0 |g|= 5.26e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1175 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60571e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058743 +cycle= 1176 E= -74.796718391679 delta_E= -5.68e-14 |g|= 5.33e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1176 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72526e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 1177 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.01e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1177 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1178 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.79e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1178 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24251e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1179 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.12e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1179 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1180 E= -74.796718391679 delta_E= 0 |g|= 2.81e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1180 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.76722e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.3799299260587 +cycle= 1181 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.93e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1181 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1182 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.62e-14 |ddm|= 4.73e-15 + CPU time for cycle= 1182 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39179e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1183 E= -74.796718391679 delta_E= 0 |g|= 3.04e-14 |ddm|= 7.66e-15 + CPU time for cycle= 1183 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.85638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 1184 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.71e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1184 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48896e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1185 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.19e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1185 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13679e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1186 E= -74.796718391679 delta_E= 0 |g|= 4.6e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1186 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1187 E= -74.796718391679 delta_E= 0 |g|= 3.48e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1187 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.59759e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1188 E= -74.796718391679 delta_E= 0 |g|= 3.52e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1188 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.04718e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 1189 E= -74.796718391679 delta_E= 0 |g|= 5.02e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1189 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85321e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1190 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.96e-14 |ddm|= 4.13e-15 + CPU time for cycle= 1190 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.44854e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1191 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.94e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1191 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1192 E= -74.796718391679 delta_E= 0 |g|= 4.16e-14 |ddm|= 1.22e-15 + CPU time for cycle= 1192 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1193 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.62e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1193 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.91006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1194 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.41e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1194 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03258e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1195 E= -74.796718391679 delta_E= 0 |g|= 1.83e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1195 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.63821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1196 E= -74.796718391679 delta_E= 0 |g|= 2.5e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1196 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.59528e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 1197 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.84e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1197 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30669e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1198 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.24e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1198 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35137e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1199 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.82e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1199 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.64238e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1200 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.36e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1200 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.6733e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 1201 E= -74.796718391679 delta_E= 0 |g|= 1.96e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1201 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.90219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 1202 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.79e-14 |ddm|= 1.47e-14 + CPU time for cycle= 1202 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.53457e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1203 E= -74.796718391679 delta_E= 0 |g|= 2.19e-14 |ddm|= 3.44e-15 + CPU time for cycle= 1203 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.94442e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1204 E= -74.796718391679 delta_E= 0 |g|= 3.06e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1204 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.65895e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1205 E= -74.796718391679 delta_E= 0 |g|= 2.95e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1205 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.134e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1206 E= -74.796718391679 delta_E= 0 |g|= 3.02e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1206 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.49702e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 1207 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.3e-14 |ddm|= 6e-15 + CPU time for cycle= 1207 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.5708e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 1208 E= -74.796718391679 delta_E= 0 |g|= 3.77e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1208 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.38558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1209 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.8e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1209 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67264e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1210 E= -74.796718391679 delta_E= 0 |g|= 2.27e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1210 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.58027e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605872 +cycle= 1211 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.11e-14 |ddm|= 1.55e-15 + CPU time for cycle= 1211 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27525e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1212 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.54e-14 |ddm|= 5.44e-15 + CPU time for cycle= 1212 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23068e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605874 +cycle= 1213 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.4e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1213 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1214 E= -74.7967183916789 delta_E= 7.11e-14 |g|= 2.84e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1214 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.88582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605871 +cycle= 1215 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.09e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1215 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.44997e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1216 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.13e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1216 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57248e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1217 E= -74.796718391679 delta_E= 0 |g|= 3.19e-14 |ddm|= 1.38e-14 + CPU time for cycle= 1217 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32256e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 1218 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.99e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1218 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27772e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058708 +cycle= 1219 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.9e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1219 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83686e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1220 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.61e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1220 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67611e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 1221 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.56e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1221 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1222 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.57e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1222 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70947e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1223 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.71e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1223 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61399e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1224 E= -74.796718391679 delta_E= 0 |g|= 2.78e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1224 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48986e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1225 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.85e-14 |ddm|= 2.05e-15 + CPU time for cycle= 1225 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1226 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.37e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1226 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75689e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1227 E= -74.796718391679 delta_E= 0 |g|= 3.43e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1227 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1228 E= -74.796718391679 delta_E= 0 |g|= 2.41e-14 |ddm|= 2.07e-15 + CPU time for cycle= 1228 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.84974e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1229 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.27e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1229 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50127e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 1230 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.16e-14 |ddm|= 2.33e-15 + CPU time for cycle= 1230 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79853e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1231 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.31e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1231 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11173e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 1232 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.28e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1232 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1233 E= -74.796718391679 delta_E= 0 |g|= 3.32e-14 |ddm|= 1.34e-15 + CPU time for cycle= 1233 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60537e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1234 E= -74.796718391679 delta_E= 0 |g|= 2.77e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1234 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03722e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1235 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.64e-14 |ddm|= 1.38e-14 + CPU time for cycle= 1235 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81153e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1236 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.83e-14 |ddm|= 1.29e-14 + CPU time for cycle= 1236 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83049e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1237 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.23e-14 |ddm|= 3.38e-15 + CPU time for cycle= 1237 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.8415e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1238 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.02e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1238 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1239 E= -74.796718391679 delta_E= 0 |g|= 3.9e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1239 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=4.02605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1240 E= -74.796718391679 delta_E= 0 |g|= 4.4e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1240 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1241 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.77e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1241 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54732e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 1242 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.39e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1242 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01958e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1243 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.9e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1243 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1244 E= -74.796718391679 delta_E= 0 |g|= 3.16e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1244 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97229e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1245 E= -74.796718391679 delta_E= 0 |g|= 4.38e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1245 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70444e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 1246 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.05e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1246 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.87033e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1247 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.21e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1247 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.14602e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 1248 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.41e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1248 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.29112e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1249 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.43e-14 |ddm|= 3.46e-15 + CPU time for cycle= 1249 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.51368e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1250 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.27e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1250 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1251 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.4e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1251 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.55602e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1252 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.59e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1252 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50846e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1253 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.19e-14 |ddm|= 2.11e-15 + CPU time for cycle= 1253 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50255e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1254 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.76e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1254 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.48629e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1255 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.88e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1255 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44119e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1256 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.57e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1256 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93028e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1257 E= -74.796718391679 delta_E= 0 |g|= 3.71e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1257 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4322e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1258 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.96e-14 |ddm|= 1.43e-14 + CPU time for cycle= 1258 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.54622e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1259 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.57e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1259 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.99239e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1260 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.89e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1260 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.92766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.3799299260587 +cycle= 1261 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.81e-14 |ddm|= 2.98e-15 + CPU time for cycle= 1261 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.04991e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 1262 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.45e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1262 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.45122e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1263 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.55e-14 |ddm|= 7.77e-15 + CPU time for cycle= 1263 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.71488e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 1264 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.14e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1264 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.08638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1265 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.05e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1265 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.99085e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 1266 E= -74.7967183916789 delta_E= 0 |g|= 3.36e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1266 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.91898e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 1267 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.77e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1267 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.75459e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1268 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.93e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1268 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1269 E= -74.796718391679 delta_E= 0 |g|= 4e-14 |ddm|= 3.16e-15 + CPU time for cycle= 1269 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.00002e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058725 +cycle= 1270 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.5e-14 |ddm|= 1.6e-14 + CPU time for cycle= 1270 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.04789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058715 +cycle= 1271 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.31e-14 |ddm|= 1.27e-14 + CPU time for cycle= 1271 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85255e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1272 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.04e-14 |ddm|= 4.33e-15 + CPU time for cycle= 1272 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.84906e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1273 E= -74.796718391679 delta_E= 0 |g|= 2.51e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1273 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72916e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1274 E= -74.796718391679 delta_E= 0 |g|= 2.78e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1274 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.6432e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1275 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.9e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1275 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.47787e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 1276 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.4e-14 |ddm|= 2.35e-15 + CPU time for cycle= 1276 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79905e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1277 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.74e-14 |ddm|= 1.33e-14 + CPU time for cycle= 1277 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.13935e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1278 E= -74.796718391679 delta_E= 0 |g|= 2.99e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1278 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38723e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1279 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.55e-14 |ddm|= 3.46e-15 + CPU time for cycle= 1279 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.29064e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1280 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.31e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1280 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05071e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1281 E= -74.796718391679 delta_E= 0 |g|= 2.48e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1281 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7996e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1282 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.84e-14 |ddm|= 1.21e-14 + CPU time for cycle= 1282 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.54832e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1283 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.88e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1283 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.8092e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1284 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.28e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1284 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12299e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1285 E= -74.796718391679 delta_E= -2.84e-14 |g|= 9.16e-15 |ddm|= 1.29e-14 + CPU time for cycle= 1285 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18117e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 1286 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.44e-14 |ddm|= 1.51e-14 + CPU time for cycle= 1286 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.0402e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1287 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.92e-14 |ddm|= 1.31e-14 + CPU time for cycle= 1287 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57723e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1288 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 1.67e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1288 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96677e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1289 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.44e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1289 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28642e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1290 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.9e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1290 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.76427e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 1291 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.93e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1291 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.60564e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1292 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.8e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1292 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55342e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1293 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.5e-14 |ddm|= 4e-15 + CPU time for cycle= 1293 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88961e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1294 E= -74.796718391679 delta_E= 0 |g|= 4.15e-14 |ddm|= 5e-15 + CPU time for cycle= 1294 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80327e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 1295 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.22e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1295 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.58124e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1296 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 6.16e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1296 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.59669e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1297 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.57e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1297 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70211e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1298 E= -74.796718391679 delta_E= 0 |g|= 3.52e-14 |ddm|= 1.24e-14 + CPU time for cycle= 1298 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.81552e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1299 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1299 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.64948e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1300 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.68e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1300 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.22952e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1301 E= -74.796718391679 delta_E= 0 |g|= 2.74e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1301 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.31897e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1302 E= -74.796718391679 delta_E= 0 |g|= 2.8e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1302 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.21403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1303 E= -74.796718391679 delta_E= 0 |g|= 3.52e-14 |ddm|= 7.88e-15 + CPU time for cycle= 1303 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.6438e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 1304 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.01e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1304 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24316e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1305 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.56e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1305 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1306 E= -74.7967183916789 delta_E= 0 |g|= 2.6e-14 |ddm|= 2.11e-15 + CPU time for cycle= 1306 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75375e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1307 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.15e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1307 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55786e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1308 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.26e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1308 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.69415e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1309 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.04e-14 |ddm|= 1.29e-15 + CPU time for cycle= 1309 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.13407e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1310 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.09e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1310 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2836e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1311 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.67e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1311 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.49993e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1312 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.56e-14 |ddm|= 1.51e-14 + CPU time for cycle= 1312 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05954e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 1313 E= -74.796718391679 delta_E= 0 |g|= 3.68e-14 |ddm|= 2.9e-15 + CPU time for cycle= 1313 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.03952e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1314 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.91e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1314 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.59162e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1315 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.35e-14 |ddm|= 3.94e-15 + CPU time for cycle= 1315 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.26685e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1316 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.64e-14 |ddm|= 3.62e-15 + CPU time for cycle= 1316 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.81409e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 1317 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.92e-14 |ddm|= 1.05e-15 + CPU time for cycle= 1317 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.3066e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1318 E= -74.7967183916789 delta_E= 0 |g|= 1.95e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1318 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64421e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 1319 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.97e-14 |ddm|= 5.25e-15 + CPU time for cycle= 1319 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.01437e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1320 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1320 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.65229e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1321 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.32e-14 |ddm|= 1.02e-14 + CPU time for cycle= 1321 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.24357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 1322 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.95e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1322 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.60323e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1323 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.93e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1323 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16824e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1324 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.67e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1324 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28433e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1325 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.58e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1325 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1326 E= -74.796718391679 delta_E= 2.84e-14 |g|= 6.04e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1326 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80361e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1327 E= -74.796718391679 delta_E= 0 |g|= 3.61e-14 |ddm|= 5e-15 + CPU time for cycle= 1327 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.24119e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1328 E= -74.796718391679 delta_E= 0 |g|= 5.82e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1328 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.84854e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1329 E= -74.796718391679 delta_E= 0 |g|= 3.13e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1329 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.64035e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1330 E= -74.796718391679 delta_E= 0 |g|= 4.06e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1330 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.54575e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1331 E= -74.796718391679 delta_E= 0 |g|= 3.29e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1331 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5814e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1332 E= -74.796718391679 delta_E= 0 |g|= 3.63e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1332 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09587e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1333 E= -74.796718391679 delta_E= 0 |g|= 1.67e-14 |ddm|= 2.78e-15 + CPU time for cycle= 1333 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.53471e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 1334 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.32e-14 |ddm|= 1.47e-14 + CPU time for cycle= 1334 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.28382e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1335 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.58e-14 |ddm|= 1.73e-14 + CPU time for cycle= 1335 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.68699e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1336 E= -74.7967183916789 delta_E= 0 |g|= 2.54e-14 |ddm|= 1.33e-14 + CPU time for cycle= 1336 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22095e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 1337 E= -74.7967183916789 delta_E= 0 |g|= 2.41e-14 |ddm|= 1.24e-14 + CPU time for cycle= 1337 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.25484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1338 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.78e-14 |ddm|= 1.53e-14 + CPU time for cycle= 1338 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.5963e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1339 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 6.14e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1339 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.91025e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1340 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.67e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1340 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1341 E= -74.796718391679 delta_E= 0 |g|= 5.09e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1341 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22756e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1342 E= -74.796718391679 delta_E= 0 |g|= 4.53e-14 |ddm|= 1.59e-14 + CPU time for cycle= 1342 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.26394e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 1343 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.53e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1343 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00704e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1344 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 6.31e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1344 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.54778e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1345 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.08e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1345 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.36633e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058725 +cycle= 1346 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.58e-14 |ddm|= 1.31e-14 + CPU time for cycle= 1346 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99467e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1347 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.72e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1347 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1348 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.66e-14 |ddm|= 3.3e-15 + CPU time for cycle= 1348 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.31822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1349 E= -74.7967183916789 delta_E= 0 |g|= 2.91e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1349 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32885e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1350 E= -74.7967183916789 delta_E= 0 |g|= 2.79e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1350 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.46799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1351 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.61e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1351 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.1445e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1352 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.97e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1352 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74748e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 1353 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.98e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1353 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74978e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1354 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.95e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1354 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00982e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1355 E= -74.796718391679 delta_E= 0 |g|= 2.44e-14 |ddm|= 1.84e-15 + CPU time for cycle= 1355 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73211e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1356 E= -74.796718391679 delta_E= 0 |g|= 2.43e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1356 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.19996e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1357 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.06e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1357 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26482e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 1358 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 1.23e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1358 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1359 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.96e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1359 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17718e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1360 E= -74.796718391679 delta_E= 0 |g|= 2.62e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1360 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3934e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1361 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.24e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1361 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.03863e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 1362 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.36e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1362 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02907e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 1363 E= -74.7967183916789 delta_E= 0 |g|= 2.63e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1363 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48961e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1364 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.46e-14 |ddm|= 7.22e-15 + CPU time for cycle= 1364 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2731e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1365 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.14e-14 |ddm|= 7.88e-15 + CPU time for cycle= 1365 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.68101e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1366 E= -74.796718391679 delta_E= 0 |g|= 2.86e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1366 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.40133e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1367 E= -74.796718391679 delta_E= 0 |g|= 2.84e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1367 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1368 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.61e-14 |ddm|= 7.66e-15 + CPU time for cycle= 1368 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1369 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.3e-14 |ddm|= 5e-15 + CPU time for cycle= 1369 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4545e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1370 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.23e-14 |ddm|= 2.78e-15 + CPU time for cycle= 1370 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7233e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1371 E= -74.796718391679 delta_E= 0 |g|= 3.27e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1371 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48156e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 1372 E= -74.796718391679 delta_E= 0 |g|= 4.41e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1372 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.25962e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 1373 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.1e-14 |ddm|= 5.22e-15 + CPU time for cycle= 1373 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 1374 E= -74.796718391679 delta_E= 0 |g|= 4.15e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1374 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.22844e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 1375 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.89e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1375 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.79888e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1376 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.09e-14 |ddm|= 1.89e-15 + CPU time for cycle= 1376 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.0169e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1377 E= -74.796718391679 delta_E= 0 |g|= 4.37e-14 |ddm|= 2.11e-15 + CPU time for cycle= 1377 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.01938e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1378 E= -74.796718391679 delta_E= 0 |g|= 5.83e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1378 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.67798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1379 E= -74.796718391679 delta_E= 0 |g|= 3.92e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1379 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.30503e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058725 +cycle= 1380 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.34e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1380 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.16492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1381 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.6e-14 |ddm|= 3.44e-15 + CPU time for cycle= 1381 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.59068e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 1382 E= -74.796718391679 delta_E= 0 |g|= 4.21e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1382 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80147e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 1383 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.28e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1383 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 1384 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.58e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1384 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 1385 E= -74.796718391679 delta_E= 0 |g|= 1.88e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1385 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81193e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1386 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.45e-14 |ddm|= 1.38e-14 + CPU time for cycle= 1386 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00545e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1387 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.17e-14 |ddm|= 2.04e-14 + CPU time for cycle= 1387 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77693e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058725 +cycle= 1388 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.41e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1388 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03813e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1389 E= -74.796718391679 delta_E= 4.26e-14 |g|= 2.21e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1389 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1390 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.95e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1390 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44656e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1391 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.7e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1391 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.53713e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1392 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.62e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1392 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42534e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 1393 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.76e-14 |ddm|= 2.55e-15 + CPU time for cycle= 1393 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13346e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1394 E= -74.796718391679 delta_E= 0 |g|= 3.74e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1394 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.61208e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1395 E= -74.796718391679 delta_E= 0 |g|= 2.21e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1395 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68369e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1396 E= -74.796718391679 delta_E= 0 |g|= 4.08e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1396 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.40607e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605875 +cycle= 1397 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1397 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 1398 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.3e-14 |ddm|= 1.62e-14 + CPU time for cycle= 1398 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34564e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605872 +cycle= 1399 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.43e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1399 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92132e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1400 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.66e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1400 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.86913e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1401 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.98e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1401 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81542e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605871 +cycle= 1402 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.09e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1402 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1403 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.56e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1403 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.84239e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177376 Ecoul = 28.379929926058693 +cycle= 1404 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.99e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1404 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1405 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.4e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1405 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7736e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1406 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.44e-14 |ddm|= 1.29e-14 + CPU time for cycle= 1406 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 1407 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.15e-14 |ddm|= 1.53e-14 + CPU time for cycle= 1407 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7425e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 1408 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.19e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1408 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.25265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1409 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.07e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1409 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.28851e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058757 +cycle= 1410 E= -74.796718391679 delta_E= 0 |g|= 3.07e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1410 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1411 E= -74.796718391679 delta_E= 0 |g|= 2.14e-14 |ddm|= 5e-15 + CPU time for cycle= 1411 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70163e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1412 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.13e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1412 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1413 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.44e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1413 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.8727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 1414 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.57e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1414 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20327e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1415 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.53e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1415 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1416 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.21e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1416 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.16257e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1417 E= -74.796718391679 delta_E= 0 |g|= 3.91e-14 |ddm|= 7.77e-15 + CPU time for cycle= 1417 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.52419e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1418 E= -74.796718391679 delta_E= 0 |g|= 4.18e-14 |ddm|= 1.01e-14 + CPU time for cycle= 1418 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.03571e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1419 E= -74.796718391679 delta_E= 0 |g|= 2.88e-14 |ddm|= 3e-15 + CPU time for cycle= 1419 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.10549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1420 E= -74.796718391679 delta_E= 0 |g|= 2.62e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1420 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38869e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1421 E= -74.796718391679 delta_E= 0 |g|= 3.62e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1421 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.20882e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 1422 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.73e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1422 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99951e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1423 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.14e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1423 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1424 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.66e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1424 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.22931e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1425 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.96e-14 |ddm|= 1.02e-14 + CPU time for cycle= 1425 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.53613e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1426 E= -74.796718391679 delta_E= 0 |g|= 1.96e-14 |ddm|= 1.1e-14 + CPU time for cycle= 1426 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11056e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1427 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.56e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1427 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=3.2967e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1428 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.9e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1428 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.58874e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1429 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.77e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1429 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39173e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1430 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.92e-14 |ddm|= 1.21e-15 + CPU time for cycle= 1430 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.27496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1431 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 1.93e-14 |ddm|= 9.44e-15 + CPU time for cycle= 1431 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.60803e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1432 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.33e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1432 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.49468e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1433 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.97e-14 |ddm|= 1.51e-14 + CPU time for cycle= 1433 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.0716e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1434 E= -74.796718391679 delta_E= 0 |g|= 1.61e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1434 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.77853e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058725 +cycle= 1435 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.15e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1435 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.04334e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1436 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.36e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1436 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.13986e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1437 E= -74.796718391679 delta_E= 0 |g|= 3.6e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1437 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.43109e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058765 +cycle= 1438 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.97e-14 |ddm|= 5.22e-15 + CPU time for cycle= 1438 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.33996e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 1439 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.32e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1439 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.98295e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1440 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.96e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1440 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.34692e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058757 +cycle= 1441 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.91e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1441 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1314e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1442 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.06e-14 |ddm|= 4.31e-15 + CPU time for cycle= 1442 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.61311e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1443 E= -74.796718391679 delta_E= 0 |g|= 3.92e-14 |ddm|= 2.7e-15 + CPU time for cycle= 1443 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.29602e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 1444 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.38e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1444 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.08645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1445 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.17e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1445 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1446 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.7e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1446 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65827e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1447 E= -74.796718391679 delta_E= 0 |g|= 2.03e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1447 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.18279e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 1448 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.76e-14 |ddm|= 4.68e-15 + CPU time for cycle= 1448 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.81618e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1449 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.06e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1449 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73283e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 1450 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.53e-14 |ddm|= 3.43e-15 + CPU time for cycle= 1450 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.80295e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1451 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.21e-14 |ddm|= 4.11e-15 + CPU time for cycle= 1451 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.8904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 1452 E= -74.796718391679 delta_E= 0 |g|= 3.35e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1452 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3054e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1453 E= -74.796718391679 delta_E= 0 |g|= 4.73e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1453 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17662e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1454 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.87e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1454 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.06878e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226062 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1455 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.34e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1455 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03469e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1456 E= -74.796718391679 delta_E= 0 |g|= 5.35e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1456 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.76294e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1457 E= -74.796718391679 delta_E= 0 |g|= 3.92e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1457 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1458 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.43e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1458 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.56953e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1459 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.38e-14 |ddm|= 1.02e-14 + CPU time for cycle= 1459 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1460 E= -74.796718391679 delta_E= 0 |g|= 2.3e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1460 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70518e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 1461 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.9e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1461 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.51897e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1462 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.06e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1462 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64993e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1463 E= -74.796718391679 delta_E= 0 |g|= 4.03e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1463 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93318e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 1464 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.43e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1464 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.55784e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.19827759808133 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1465 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.99e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1465 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.95507e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1466 E= -74.796718391679 delta_E= 0 |g|= 5.09e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1466 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.122e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1467 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.07e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1467 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49783e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1468 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.08e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1468 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.88038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1469 E= -74.796718391679 delta_E= 0 |g|= 3.32e-14 |ddm|= 4.55e-15 + CPU time for cycle= 1469 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08125e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1470 E= -74.796718391679 delta_E= 0 |g|= 3.56e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1470 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.89982e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1471 E= -74.796718391679 delta_E= 0 |g|= 3.39e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1471 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12149e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1472 E= -74.796718391679 delta_E= 0 |g|= 4.79e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1472 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.4561e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1473 E= -74.796718391679 delta_E= 0 |g|= 1.84e-14 |ddm|= 1.67e-14 + CPU time for cycle= 1473 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.67297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058697 +cycle= 1474 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.5e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1474 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.38358e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 1475 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.93e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1475 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.41975e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1476 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.31e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1476 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.56077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1477 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.91e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1477 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.91649e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1478 E= -74.796718391679 delta_E= 0 |g|= 4.31e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1478 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8879e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1479 E= -74.796718391679 delta_E= 0 |g|= 5.36e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1479 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27007e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 1480 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.21e-14 |ddm|= 1.67e-14 + CPU time for cycle= 1480 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3269e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226069 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058747 +cycle= 1481 E= -74.796718391679 delta_E= 0 |g|= 5.09e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1481 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45304e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1482 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.57e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1482 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.07924e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1483 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.38e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1483 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.94757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1484 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.69e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1484 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38541e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1485 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.01e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1485 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.45781e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1486 E= -74.796718391679 delta_E= 0 |g|= 3.02e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1486 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60322e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 1487 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.38e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1487 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54134e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1488 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.04e-14 |ddm|= 2.38e-14 + CPU time for cycle= 1488 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.00247e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1489 E= -74.796718391679 delta_E= 0 |g|= 2.74e-14 |ddm|= 7.77e-15 + CPU time for cycle= 1489 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.46337e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1490 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.93e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1490 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.41437e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1491 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.28e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1491 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.51799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1492 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.22e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1492 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.74866e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1493 E= -74.796718391679 delta_E= 0 |g|= 2.87e-14 |ddm|= 2.71e-15 + CPU time for cycle= 1493 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.78357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1494 E= -74.796718391679 delta_E= 0 |g|= 2.95e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1494 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.21719e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1495 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.12e-14 |ddm|= 7.22e-15 + CPU time for cycle= 1495 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.5624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1496 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.62e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1496 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.77756e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058708 +cycle= 1497 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.82e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1497 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1498 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1498 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67759e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605872 +cycle= 1499 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.69e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1499 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.59183e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1500 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.22e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1500 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09185e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 1501 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.21e-14 |ddm|= 5.29e-15 + CPU time for cycle= 1501 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32706e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1502 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 5.04e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1502 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1503 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.13e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1503 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.26834e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1504 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.33e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1504 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57889e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1505 E= -74.7967183916789 delta_E= 0 |g|= 4.22e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1505 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81123e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 1506 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.32e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1506 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.26232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1507 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.98e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1507 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95343e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1508 E= -74.796718391679 delta_E= 0 |g|= 3.73e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1508 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.1094e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1509 E= -74.796718391679 delta_E= 0 |g|= 3.43e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1509 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98319e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1510 E= -74.796718391679 delta_E= 0 |g|= 3.33e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1510 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00347e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1511 E= -74.796718391679 delta_E= 0 |g|= 2.64e-14 |ddm|= 4e-15 + CPU time for cycle= 1511 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.7783e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1512 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.11e-14 |ddm|= 1.48e-15 + CPU time for cycle= 1512 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01164e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1513 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.81e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1513 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12576e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1514 E= -74.796718391679 delta_E= 0 |g|= 2.93e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1514 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46155e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1515 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.79e-14 |ddm|= 3.25e-15 + CPU time for cycle= 1515 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.36697e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1516 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.71e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1516 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.68309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1517 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.74e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1517 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12615e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 1518 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.39e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1518 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71186e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1519 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.85e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1519 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.36298e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1520 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.38e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1520 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24152e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1521 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.95e-14 |ddm|= 1.05e-14 + CPU time for cycle= 1521 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63097e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1522 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.15e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1522 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90291e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1523 E= -74.796718391679 delta_E= 0 |g|= 4.9e-14 |ddm|= 2.11e-15 + CPU time for cycle= 1523 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48192e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1524 E= -74.796718391679 delta_E= 0 |g|= 2.72e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1524 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.39667e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1525 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.97e-14 |ddm|= 1.89e-15 + CPU time for cycle= 1525 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.29724e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1526 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.52e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1526 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72714e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1527 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.94e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1527 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.81267e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1528 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.24e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1528 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.38187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1529 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.6e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1529 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69868e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1530 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.65e-14 |ddm|= 1.47e-14 + CPU time for cycle= 1530 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1531 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.55e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1531 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.28149e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1532 E= -74.796718391679 delta_E= 0 |g|= 3.01e-14 |ddm|= 1.67e-15 + CPU time for cycle= 1532 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51434e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1533 E= -74.796718391679 delta_E= 0 |g|= 2.22e-14 |ddm|= 5.22e-15 + CPU time for cycle= 1533 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.00056e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1534 E= -74.796718391679 delta_E= 0 |g|= 3.02e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1534 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.13101e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1535 E= -74.796718391679 delta_E= 0 |g|= 2.86e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1535 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1536 E= -74.796718391679 delta_E= 0 |g|= 1.95e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1536 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.69669e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1537 E= -74.796718391679 delta_E= 0 |g|= 4.04e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1537 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1538 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.73e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1538 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41947e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1539 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.05e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1539 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.04269e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605875 +cycle= 1540 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.69e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1540 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.41613e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1541 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.02e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1541 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18495e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1542 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.8e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1542 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.5018e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1543 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.67e-14 |ddm|= 4e-15 + CPU time for cycle= 1543 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.62112e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1544 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.27e-14 |ddm|= 5.66e-15 + CPU time for cycle= 1544 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.10741e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1545 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.26e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1545 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.22046e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1546 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.86e-14 |ddm|= 1.33e-14 + CPU time for cycle= 1546 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1547 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.15e-14 |ddm|= 1.38e-14 + CPU time for cycle= 1547 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.89198e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1548 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.26e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1548 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.25291e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1549 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.31e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1549 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.48339e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1550 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.58e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1550 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.00201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1551 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.78e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1551 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.25812e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1552 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.4e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1552 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1553 E= -74.796718391679 delta_E= 0 |g|= 2.46e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1553 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.65587e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 1554 E= -74.796718391679 delta_E= 0 |g|= 5.76e-14 |ddm|= 4.77e-15 + CPU time for cycle= 1554 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1555 E= -74.796718391679 delta_E= 0 |g|= 4.56e-14 |ddm|= 2.11e-15 + CPU time for cycle= 1555 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09323e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1556 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.33e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1556 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47034e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1557 E= -74.796718391679 delta_E= 0 |g|= 5.01e-14 |ddm|= 4e-15 + CPU time for cycle= 1557 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.2407e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058704 +cycle= 1558 E= -74.796718391679 delta_E= 0 |g|= 3.03e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1558 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.87445e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 1559 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.96e-14 |ddm|= 2e-15 + CPU time for cycle= 1559 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.86991e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1560 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.94e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1560 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.51708e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1561 E= -74.796718391679 delta_E= 0 |g|= 4.18e-14 |ddm|= 1.51e-14 + CPU time for cycle= 1561 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 1562 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.76e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1562 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95488e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 1563 E= -74.7967183916789 delta_E= 0 |g|= 4.6e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1563 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53674e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1564 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.59e-14 |ddm|= 2e-15 + CPU time for cycle= 1564 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80154e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605877 +cycle= 1565 E= -74.796718391679 delta_E= 0 |g|= 3.21e-14 |ddm|= 1.69e-14 + CPU time for cycle= 1565 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4977e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1566 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.4e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1566 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07535e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058747 +cycle= 1567 E= -74.7967183916789 delta_E= 7.11e-14 |g|= 3.5e-14 |ddm|= 3.43e-15 + CPU time for cycle= 1567 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.15541e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1568 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.56e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1568 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96087e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1569 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.43e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1569 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69586e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605877 +cycle= 1570 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.15e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1570 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42385e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058754 +cycle= 1571 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.04e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1571 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15107e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1572 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 1.62e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1572 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04785e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1573 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.3e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1573 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.86857e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 1574 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.15e-14 |ddm|= 1.38e-14 + CPU time for cycle= 1574 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57859e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1575 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.41e-14 |ddm|= 5.22e-15 + CPU time for cycle= 1575 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.94678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1576 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.98e-14 |ddm|= 9.44e-15 + CPU time for cycle= 1576 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49992e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 1577 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.15e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1577 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1578 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.69e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1578 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.91665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1579 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.12e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1579 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99174e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1580 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.21e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1580 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4268e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1581 E= -74.796718391679 delta_E= 0 |g|= 2.69e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1581 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.90207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1582 E= -74.796718391679 delta_E= 0 |g|= 2.89e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1582 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32436e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1583 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.48e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1583 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82676e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1584 E= -74.796718391679 delta_E= 0 |g|= 2.34e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1584 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.9517e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1585 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.63e-14 |ddm|= 2.33e-15 + CPU time for cycle= 1585 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.03378e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1586 E= -74.796718391679 delta_E= 0 |g|= 3.76e-14 |ddm|= 1.55e-15 + CPU time for cycle= 1586 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1587 E= -74.796718391679 delta_E= 0 |g|= 2.56e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1587 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84868e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 1588 E= -74.796718391679 delta_E= 0 |g|= 3.92e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1588 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.47275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1589 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.44e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1589 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.24903e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605875 +cycle= 1590 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.76e-14 |ddm|= 2.55e-15 + CPU time for cycle= 1590 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.16032e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1591 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.81e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1591 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1592 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 1.39e-14 |ddm|= 6e-15 + CPU time for cycle= 1592 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.79673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1593 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.86e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1593 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12854e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1594 E= -74.796718391679 delta_E= 0 |g|= 3.3e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1594 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20939e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1595 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.07e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1595 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1596 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.56e-14 |ddm|= 1.67e-15 + CPU time for cycle= 1596 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.35263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1597 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.85e-14 |ddm|= 2.78e-15 + CPU time for cycle= 1597 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.29071e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1598 E= -74.796718391679 delta_E= 0 |g|= 3.42e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1598 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.31961e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1599 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.53e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1599 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.90857e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1600 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.14e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1600 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.75805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1601 E= -74.796718391679 delta_E= 0 |g|= 3.12e-14 |ddm|= 2.39e-15 + CPU time for cycle= 1601 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50848e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1602 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.15e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1602 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84746e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1603 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.59e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1603 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.12823e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605872 +cycle= 1604 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.96e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1604 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.47914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1605 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.25e-14 |ddm|= 1.33e-15 + CPU time for cycle= 1605 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.07663e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1606 E= -74.796718391679 delta_E= 0 |g|= 3.02e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1606 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.50698e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1607 E= -74.796718391679 delta_E= 0 |g|= 3.62e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1607 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.10035e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058704 +cycle= 1608 E= -74.796718391679 delta_E= 0 |g|= 3.64e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1608 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.20272e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058697 +cycle= 1609 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.31e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1609 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.70639e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 1610 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.03e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1610 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.98696e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1611 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.75e-14 |ddm|= 1.47e-14 + CPU time for cycle= 1611 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 1612 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.26e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1612 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.62093e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 1613 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.56e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1613 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.16153e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1614 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.56e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1614 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.6879e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1615 E= -74.7967183916789 delta_E= 0 |g|= 3.86e-14 |ddm|= 2.06e-15 + CPU time for cycle= 1615 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27566e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1616 E= -74.7967183916789 delta_E= 0 |g|= 2.98e-14 |ddm|= 3.89e-15 + CPU time for cycle= 1616 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61969e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1617 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.46e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1617 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61186e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1618 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.52e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1618 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81067e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1619 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.88e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1619 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27037e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 1620 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.1e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1620 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97885e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1621 E= -74.796718391679 delta_E= 0 |g|= 3.02e-14 |ddm|= 4.57e-15 + CPU time for cycle= 1621 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17991e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1622 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.04e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1622 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48156e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1623 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.78e-14 |ddm|= 6e-15 + CPU time for cycle= 1623 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.47921e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 1624 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.18e-14 |ddm|= 2.92e-15 + CPU time for cycle= 1624 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38974e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1625 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.15e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1625 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4538e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1626 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.97e-14 |ddm|= 1.75e-14 + CPU time for cycle= 1626 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.78106e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1627 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.87e-14 |ddm|= 1.24e-14 + CPU time for cycle= 1627 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26336e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1628 E= -74.796718391679 delta_E= 0 |g|= 4.2e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1628 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.86118e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 1629 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.3e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1629 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.1799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1630 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.14e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1630 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=4.63498e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 1631 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.52e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1631 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.84765e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1632 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.81e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1632 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 1633 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.57e-14 |ddm|= 5.66e-15 + CPU time for cycle= 1633 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66322e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1634 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.94e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1634 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02679e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 1635 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1635 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.5156e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1636 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.93e-14 |ddm|= 4e-15 + CPU time for cycle= 1636 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58427e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1637 E= -74.796718391679 delta_E= 0 |g|= 3.61e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1637 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.04946e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1638 E= -74.796718391679 delta_E= 0 |g|= 5.17e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1638 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.71382e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1639 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.43e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1639 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.09939e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 1640 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.39e-14 |ddm|= 1.58e-14 + CPU time for cycle= 1640 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.34545e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1641 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.77e-14 |ddm|= 2.13e-14 + CPU time for cycle= 1641 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54569e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 1642 E= -74.7967183916789 delta_E= 0 |g|= 2.27e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1642 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1643 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.38e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1643 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.76717e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1644 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.67e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1644 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92615e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1645 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.52e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1645 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.55871e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1646 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.54e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1646 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.31121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1647 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.44e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1647 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48753e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1648 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.78e-14 |ddm|= 1.89e-15 + CPU time for cycle= 1648 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.87213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1649 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.05e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1649 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.26692e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1650 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.94e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1650 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90164e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 1651 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.56e-14 |ddm|= 7.44e-15 + CPU time for cycle= 1651 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.38805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1652 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.97e-14 |ddm|= 1.31e-14 + CPU time for cycle= 1652 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.86499e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1653 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.08e-14 |ddm|= 1.5e-14 + CPU time for cycle= 1653 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0975e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1654 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.88e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1654 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.28256e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1655 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.79e-14 |ddm|= 4.55e-15 + CPU time for cycle= 1655 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.34671e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1656 E= -74.796718391679 delta_E= 0 |g|= 3.16e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1656 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53288e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1657 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.58e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1657 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 1658 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.09e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1658 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64372e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1659 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.72e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1659 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62501e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1660 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.51e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1660 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.57178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 1661 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1661 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1662 E= -74.796718391679 delta_E= 0 |g|= 3.5e-14 |ddm|= 1.58e-14 + CPU time for cycle= 1662 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91652e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1663 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.24e-14 |ddm|= 1.1e-14 + CPU time for cycle= 1663 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01078e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1664 E= -74.796718391679 delta_E= 0 |g|= 1.72e-14 |ddm|= 2.18e-15 + CPU time for cycle= 1664 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.13791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058736 +cycle= 1665 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.3e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1665 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1666 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.16e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1666 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.63662e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1667 E= -74.796718391679 delta_E= 0 |g|= 2.58e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1667 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.14758e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1668 E= -74.796718391679 delta_E= 0 |g|= 2.4e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1668 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1669 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.59e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1669 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.51706e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1670 E= -74.796718391679 delta_E= 0 |g|= 4e-14 |ddm|= 1.15e-14 + CPU time for cycle= 1670 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78995e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1671 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.46e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1671 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.15715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1672 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.11e-14 |ddm|= 5.3e-15 + CPU time for cycle= 1672 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73143e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1673 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.7e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1673 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74894e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 1674 E= -74.7967183916789 delta_E= 0 |g|= 3.42e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1674 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.33907e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1675 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.02e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1675 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88692e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1676 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.12e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1676 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.84424e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1677 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.28e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1677 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.00908e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1678 E= -74.796718391679 delta_E= 0 |g|= 4.21e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1678 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.89177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1679 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.39e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1679 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.38096e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1680 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.77e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1680 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00772e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1681 E= -74.796718391679 delta_E= 0 |g|= 1.61e-14 |ddm|= 4.55e-15 + CPU time for cycle= 1681 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1682 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.13e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1682 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.66884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1683 E= -74.7967183916789 delta_E= 0 |g|= 2.38e-14 |ddm|= 6e-15 + CPU time for cycle= 1683 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.97871e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1684 E= -74.7967183916789 delta_E= 0 |g|= 3.14e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1684 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.92749e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605876 +cycle= 1685 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.53e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1685 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.88198e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 1686 E= -74.796718391679 delta_E= 0 |g|= 2.75e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1686 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.29356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1687 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.36e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1687 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.30024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1688 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.31e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1688 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.6215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1689 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.01e-14 |ddm|= 3.14e-15 + CPU time for cycle= 1689 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.46937e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1690 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 1.84e-14 |ddm|= 1.78e-15 + CPU time for cycle= 1690 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.90286e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1691 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.51e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1691 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.92374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 1692 E= -74.796718391679 delta_E= 0 |g|= 1.11e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1692 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 1693 E= -74.796718391679 delta_E= 0 |g|= 2.05e-14 |ddm|= 1.47e-14 + CPU time for cycle= 1693 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24594e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1694 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.33e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1694 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28397e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1695 E= -74.7967183916789 delta_E= 0 |g|= 3.6e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1695 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71533e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1696 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.16e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1696 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55717e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1697 E= -74.796718391679 delta_E= 0 |g|= 3.34e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1697 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99079e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 1698 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.63e-14 |ddm|= 1.84e-14 + CPU time for cycle= 1698 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49879e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 1699 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.62e-14 |ddm|= 1.08e-14 + CPU time for cycle= 1699 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.84624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 1700 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 4.31e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1700 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31987e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1701 E= -74.7967183916789 delta_E= 0 |g|= 4.18e-14 |ddm|= 1.51e-14 + CPU time for cycle= 1701 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.77283e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1702 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.71e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1702 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.51313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 1703 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.37e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1703 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50957e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1704 E= -74.7967183916789 delta_E= 0 |g|= 4.54e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1704 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.15379e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1705 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.65e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1705 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08302e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1706 E= -74.796718391679 delta_E= 0 |g|= 2.96e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1706 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54471e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1707 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.12e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1707 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09032e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1708 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 1.71e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1708 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1709 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.37e-14 |ddm|= 4.35e-15 + CPU time for cycle= 1709 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81172e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1710 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.24e-14 |ddm|= 2e-15 + CPU time for cycle= 1710 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1711 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.92e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1711 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.79604e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1712 E= -74.796718391679 delta_E= 0 |g|= 1.33e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1712 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1713 E= -74.796718391679 delta_E= 0 |g|= 1.17e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1713 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.15451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1714 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.77e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1714 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.04605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1715 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.39e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1715 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.65855e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1716 E= -74.796718391679 delta_E= 0 |g|= 4.11e-14 |ddm|= 4e-15 + CPU time for cycle= 1716 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3039e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1717 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.61e-14 |ddm|= 1.55e-14 + CPU time for cycle= 1717 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.94944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1718 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.72e-14 |ddm|= 1.29e-14 + CPU time for cycle= 1718 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.69759e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 1719 E= -74.796718391679 delta_E= 0 |g|= 4.46e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1719 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.59666e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1720 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.42e-14 |ddm|= 2.04e-14 + CPU time for cycle= 1720 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79847e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1721 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.28e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1721 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61318e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058743 +cycle= 1722 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 5.29e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1722 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.1455e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1723 E= -74.7967183916789 delta_E= -2.84e-14 |g|= 5.09e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1723 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27258e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1724 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.62e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1724 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.83389e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1725 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.93e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1725 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41772e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1726 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.21e-14 |ddm|= 1.18e-14 + CPU time for cycle= 1726 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.59287e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1727 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.64e-14 |ddm|= 3.22e-15 + CPU time for cycle= 1727 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.59019e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1728 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.31e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1728 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.9691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 1729 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.52e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1729 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1730 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.21e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1730 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.45709e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1731 E= -74.796718391679 delta_E= 0 |g|= 4.15e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1731 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.66893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1732 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.7e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1732 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93957e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1733 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.47e-14 |ddm|= 5.44e-15 + CPU time for cycle= 1733 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.27834e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1734 E= -74.796718391679 delta_E= 0 |g|= 4.52e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1734 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57965e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1735 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.64e-14 |ddm|= 8.88e-16 + CPU time for cycle= 1735 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35928e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1736 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.56e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1736 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46781e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 1737 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.41e-14 |ddm|= 2e-15 + CPU time for cycle= 1737 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71924e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1738 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.02e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1738 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1739 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.97e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1739 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31473e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1740 E= -74.796718391679 delta_E= 0 |g|= 2.72e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1740 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24276e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 1741 E= -74.796718391679 delta_E= 0 |g|= 2.16e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1741 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27002e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1742 E= -74.796718391679 delta_E= 0 |g|= 2.94e-14 |ddm|= 1.27e-14 + CPU time for cycle= 1742 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 1743 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.03e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1743 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39662e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1744 E= -74.7967183916789 delta_E= 0 |g|= 4.67e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1744 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40674e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1745 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.26e-14 |ddm|= 5.44e-15 + CPU time for cycle= 1745 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1746 E= -74.796718391679 delta_E= 0 |g|= 3.19e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1746 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1747 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.73e-14 |ddm|= 3.44e-15 + CPU time for cycle= 1747 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15656e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1748 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.91e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1748 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.32879e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1749 E= -74.796718391679 delta_E= 0 |g|= 4.12e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1749 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43429e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1750 E= -74.796718391679 delta_E= 0 |g|= 4.29e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1750 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69224e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1751 E= -74.796718391679 delta_E= 0 |g|= 3.71e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1751 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.862e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 1752 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.37e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1752 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90906e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 1753 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.42e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1753 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1754 E= -74.796718391679 delta_E= 0 |g|= 2.53e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1754 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1755 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.68e-14 |ddm|= 1.89e-15 + CPU time for cycle= 1755 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49768e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1756 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.02e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1756 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.04005e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 1757 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.38e-14 |ddm|= 4.55e-15 + CPU time for cycle= 1757 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7792e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 1758 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.52e-14 |ddm|= 7.77e-15 + CPU time for cycle= 1758 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16838e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1759 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.6e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1759 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30656e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1760 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.82e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1760 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00874e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058733 +cycle= 1761 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.59e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1761 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.89004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 1762 E= -74.7967183916789 delta_E= 0 |g|= 4.47e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1762 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00108e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1763 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.73e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1763 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.07023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1764 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.91e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1764 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62449e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1765 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.53e-14 |ddm|= 1.65e-14 + CPU time for cycle= 1765 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.55301e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1766 E= -74.796718391679 delta_E= 0 |g|= 5.42e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1766 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92623e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1767 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.34e-14 |ddm|= 6.88e-15 + CPU time for cycle= 1767 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.11063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1768 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.29e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1768 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.15162e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 1769 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.59e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1769 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.30222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1770 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.17e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1770 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0153e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1771 E= -74.796718391679 delta_E= 0 |g|= 3.77e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1771 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47855e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 1772 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.11e-14 |ddm|= 5.22e-15 + CPU time for cycle= 1772 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.55438e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1773 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.68e-14 |ddm|= 6.55e-15 + CPU time for cycle= 1773 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95308e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226069 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1774 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.17e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1774 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.38807e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1775 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.63e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1775 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.37711e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1776 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.99e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1776 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39128e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1777 E= -74.7967183916789 delta_E= 0 |g|= 6.14e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1777 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7552e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1778 E= -74.7967183916789 delta_E= 0 |g|= 3.94e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1778 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11916e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1779 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.19e-14 |ddm|= 7.44e-15 + CPU time for cycle= 1779 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.29132e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1780 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.76e-14 |ddm|= 6e-15 + CPU time for cycle= 1780 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50875e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1781 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.82e-14 |ddm|= 4e-15 + CPU time for cycle= 1781 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.98165e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1782 E= -74.796718391679 delta_E= 0 |g|= 2.94e-14 |ddm|= 3.62e-15 + CPU time for cycle= 1782 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1783 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.64e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1783 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.40029e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1784 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.02e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1784 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.41718e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1785 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.52e-14 |ddm|= 2.81e-15 + CPU time for cycle= 1785 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6044e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1786 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.69e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1786 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1787 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.77e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1787 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.44235e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1788 E= -74.796718391679 delta_E= 0 |g|= 5.51e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1788 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.1867e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 1789 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.36e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1789 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09161e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1790 E= -74.796718391679 delta_E= 0 |g|= 3.14e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1790 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3934e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1791 E= -74.796718391679 delta_E= 0 |g|= 1.79e-14 |ddm|= 1.33e-14 + CPU time for cycle= 1791 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61639e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1792 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.85e-14 |ddm|= 2.78e-15 + CPU time for cycle= 1792 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74832e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1793 E= -74.7967183916789 delta_E= 0 |g|= 3.05e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1793 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.51331e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1794 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.7e-14 |ddm|= 1.8e-15 + CPU time for cycle= 1794 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.52645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1795 E= -74.796718391679 delta_E= 0 |g|= 4.29e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1795 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.31683e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1796 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.52e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1796 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.76506e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1797 E= -74.796718391679 delta_E= 0 |g|= 2.79e-14 |ddm|= 3.89e-15 + CPU time for cycle= 1797 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.8776e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 1798 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.76e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1798 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.8534e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1799 E= -74.796718391679 delta_E= 0 |g|= 3.76e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1799 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.74279e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 1800 E= -74.796718391679 delta_E= 0 |g|= 2.28e-14 |ddm|= 7.22e-15 + CPU time for cycle= 1800 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50588e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1801 E= -74.796718391679 delta_E= 0 |g|= 2.68e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1801 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.2618e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 1802 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.39e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1802 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.22305e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1803 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.75e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1803 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.92802e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 1804 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.6e-14 |ddm|= 1.12e-14 + CPU time for cycle= 1804 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50073e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1805 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.92e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1805 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.53187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058757 +cycle= 1806 E= -74.796718391679 delta_E= -1.42e-14 |g|= 6.26e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1806 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75082e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1807 E= -74.796718391679 delta_E= 0 |g|= 5.73e-14 |ddm|= 3.89e-15 + CPU time for cycle= 1807 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11922e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1808 E= -74.796718391679 delta_E= 0 |g|= 2.86e-14 |ddm|= 4e-15 + CPU time for cycle= 1808 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8617e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1809 E= -74.796718391679 delta_E= 0 |g|= 5.2e-14 |ddm|= 2.45e-15 + CPU time for cycle= 1809 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71452e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 1810 E= -74.796718391679 delta_E= 0 |g|= 2.82e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1810 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6603e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1811 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.19e-14 |ddm|= 2.33e-15 + CPU time for cycle= 1811 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81235e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1812 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.18e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1812 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.17752e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1813 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.08e-14 |ddm|= 4.77e-15 + CPU time for cycle= 1813 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.68681e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 1814 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.02e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1814 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1815 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.15e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1815 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.82987e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1816 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.95e-14 |ddm|= 8.88e-15 + CPU time for cycle= 1816 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28615e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1817 E= -74.796718391679 delta_E= 0 |g|= 4.17e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1817 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1818 E= -74.796718391679 delta_E= 0 |g|= 5.97e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1818 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.29513e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 1819 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.01e-14 |ddm|= 2.28e-15 + CPU time for cycle= 1819 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52385e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1820 E= -74.796718391679 delta_E= 4.26e-14 |g|= 3.58e-14 |ddm|= 3e-15 + CPU time for cycle= 1820 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.90106e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 1821 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.62e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1821 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.94358e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1822 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.53e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1822 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.31866e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 1823 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.18e-14 |ddm|= 1.85e-15 + CPU time for cycle= 1823 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.48072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1824 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.75e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1824 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81832e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 1825 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.12e-14 |ddm|= 6.11e-15 + CPU time for cycle= 1825 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21955e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 1826 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.11e-14 |ddm|= 2.77e-15 + CPU time for cycle= 1826 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1827 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.31e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1827 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23864e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1828 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.43e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1828 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.77416e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1829 E= -74.796718391679 delta_E= 0 |g|= 4.06e-14 |ddm|= 7.88e-15 + CPU time for cycle= 1829 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91663e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058747 +cycle= 1830 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.91e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1830 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36688e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1831 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.19e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1831 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.1791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1832 E= -74.796718391679 delta_E= 0 |g|= 1.3e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1832 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11724e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1833 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.26e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1833 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.11238e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1834 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.68e-14 |ddm|= 2e-15 + CPU time for cycle= 1834 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.19654e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1835 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.1e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1835 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08348e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1836 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.12e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1836 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.15254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1837 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.16e-14 |ddm|= 3.59e-15 + CPU time for cycle= 1837 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65229e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1838 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.46e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1838 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49836e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058765 +cycle= 1839 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.67e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1839 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.01132e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1840 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.78e-14 |ddm|= 4.81e-15 + CPU time for cycle= 1840 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 1841 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.89e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1841 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.646e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1842 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.54e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1842 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3955e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058733 +cycle= 1843 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.85e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1843 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.13404e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1844 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.6e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1844 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50912e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 1845 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 5.36e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1845 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.42458e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1846 E= -74.7967183916789 delta_E= 0 |g|= 3.05e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1846 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.06591e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 1847 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.32e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1847 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.71543e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1848 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.46e-14 |ddm|= 3.86e-15 + CPU time for cycle= 1848 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.91984e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1849 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.55e-14 |ddm|= 5e-15 + CPU time for cycle= 1849 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33129e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1850 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.41e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1850 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058743 +cycle= 1851 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.92e-14 |ddm|= 1.08e-14 + CPU time for cycle= 1851 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42106e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1852 E= -74.796718391679 delta_E= 5.68e-14 |g|= 1.96e-14 |ddm|= 6.99e-15 + CPU time for cycle= 1852 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1853 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.31e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1853 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.39132e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1854 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.42e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1854 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.80432e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1855 E= -74.796718391679 delta_E= 0 |g|= 4.27e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1855 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14956e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1856 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.78e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1856 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.43467e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1857 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.01e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1857 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.41385e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1858 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1858 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1859 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 5.49e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1859 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.75521e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1860 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.08e-14 |ddm|= 4e-15 + CPU time for cycle= 1860 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71737e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1861 E= -74.796718391679 delta_E= 0 |g|= 5.36e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1861 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 1862 E= -74.796718391679 delta_E= 0 |g|= 3.04e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1862 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.09922e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605876 +cycle= 1863 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.45e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1863 0.05 sec, wall time 0.02 sec +diis-norm(errvec)=4.24504e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 1864 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.93e-14 |ddm|= 1.71e-14 + CPU time for cycle= 1864 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95892e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1865 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.96e-14 |ddm|= 1.71e-14 + CPU time for cycle= 1865 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.52502e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1866 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.76e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1866 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 1867 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.72e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1867 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72533e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1868 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.6e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1868 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84289e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058725 +cycle= 1869 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.92e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1869 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09306e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 1870 E= -74.7967183916789 delta_E= -2.84e-14 |g|= 3.42e-14 |ddm|= 4.75e-15 + CPU time for cycle= 1870 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36618e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1871 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.16e-14 |ddm|= 5.22e-15 + CPU time for cycle= 1871 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70929e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1872 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.36e-14 |ddm|= 7.33e-15 + CPU time for cycle= 1872 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47108e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1873 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.48e-14 |ddm|= 1.2e-14 + CPU time for cycle= 1873 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41058e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1874 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.58e-14 |ddm|= 5.66e-15 + CPU time for cycle= 1874 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.1699e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1875 E= -74.7967183916789 delta_E= 0 |g|= 2.29e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1875 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49809e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1876 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.29e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1876 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1877 E= -74.796718391679 delta_E= 0 |g|= 3.56e-14 |ddm|= 1.84e-14 + CPU time for cycle= 1877 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.08366e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1878 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.49e-14 |ddm|= 5.33e-15 + CPU time for cycle= 1878 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67439e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1879 E= -74.796718391679 delta_E= 0 |g|= 2.75e-14 |ddm|= 1.35e-14 + CPU time for cycle= 1879 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.43497e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1880 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.77e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1880 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1881 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.92e-14 |ddm|= 4.77e-15 + CPU time for cycle= 1881 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96811e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1882 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.92e-14 |ddm|= 6.44e-15 + CPU time for cycle= 1882 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.4605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1883 E= -74.796718391679 delta_E= 0 |g|= 1.66e-14 |ddm|= 9.33e-15 + CPU time for cycle= 1883 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.39263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1884 E= -74.796718391679 delta_E= 0 |g|= 3.82e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1884 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00915e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1885 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.2e-14 |ddm|= 9.99e-15 + CPU time for cycle= 1885 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.0914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1886 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.54e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1886 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17455e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1887 E= -74.7967183916789 delta_E= 0 |g|= 3.08e-14 |ddm|= 6e-15 + CPU time for cycle= 1887 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51583e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1888 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.7e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1888 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17372e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1889 E= -74.796718391679 delta_E= 0 |g|= 3.81e-14 |ddm|= 9.1e-15 + CPU time for cycle= 1889 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61189e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 1890 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.89e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1890 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2044e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1891 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.18e-14 |ddm|= 1.03e-14 + CPU time for cycle= 1891 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.91349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 1892 E= -74.796718391679 delta_E= 0 |g|= 1.66e-14 |ddm|= 4e-15 + CPU time for cycle= 1892 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.97558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1893 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.58e-14 |ddm|= 5e-15 + CPU time for cycle= 1893 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51127e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 1894 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 4.19e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1894 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.14111e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1895 E= -74.796718391679 delta_E= -7.11e-14 |g|= 3.16e-14 |ddm|= 9.77e-15 + CPU time for cycle= 1895 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58499e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1896 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.69e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1896 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 1897 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.32e-14 |ddm|= 1.38e-14 + CPU time for cycle= 1897 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.77577e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 1898 E= -74.796718391679 delta_E= 0 |g|= 3.19e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1898 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22182e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1899 E= -74.796718391679 delta_E= 0 |g|= 3.61e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1899 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2606e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1900 E= -74.796718391679 delta_E= 0 |g|= 2.9e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1900 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.85109e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1901 E= -74.796718391679 delta_E= 0 |g|= 2.55e-14 |ddm|= 1.4e-15 + CPU time for cycle= 1901 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.26429e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 1902 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3e-14 |ddm|= 2.3e-15 + CPU time for cycle= 1902 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52912e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 1903 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.72e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1903 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.82927e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1904 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.71e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1904 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01167e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 1905 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.15e-14 |ddm|= 6.33e-15 + CPU time for cycle= 1905 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73034e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1906 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.26e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1906 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.04372e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1907 E= -74.796718391679 delta_E= 0 |g|= 3.47e-14 |ddm|= 4e-15 + CPU time for cycle= 1907 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20922e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1908 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.69e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1908 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.09969e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1909 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.21e-14 |ddm|= 6e-15 + CPU time for cycle= 1909 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63206e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1910 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.46e-14 |ddm|= 8.66e-15 + CPU time for cycle= 1910 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.88633e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1911 E= -74.7967183916789 delta_E= 0 |g|= 3.01e-14 |ddm|= 1.24e-14 + CPU time for cycle= 1911 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.2649e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 1912 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.66e-14 |ddm|= 1.57e-15 + CPU time for cycle= 1912 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57854e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1913 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.48e-14 |ddm|= 1.33e-15 + CPU time for cycle= 1913 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.28602e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1914 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.94e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1914 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78319e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 1915 E= -74.796718391679 delta_E= 0 |g|= 3.62e-14 |ddm|= 9.44e-15 + CPU time for cycle= 1915 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.86868e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1916 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.01e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1916 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53044e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 1917 E= -74.7967183916789 delta_E= 0 |g|= 4.63e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1917 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98136e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1918 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.83e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1918 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79298e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1919 E= -74.796718391679 delta_E= 0 |g|= 5.82e-14 |ddm|= 1.15e-14 + CPU time for cycle= 1919 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.30698e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1920 E= -74.796718391679 delta_E= 0 |g|= 4.5e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1920 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.618e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 1921 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.63e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1921 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.51619e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 1922 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.76e-14 |ddm|= 2.78e-15 + CPU time for cycle= 1922 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71554e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 1923 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.64e-14 |ddm|= 3.93e-15 + CPU time for cycle= 1923 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09416e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1924 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.95e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1924 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.10413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 1925 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.9e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1925 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1926 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.34e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1926 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50699e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 1927 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.26e-14 |ddm|= 7.55e-15 + CPU time for cycle= 1927 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63981e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1928 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.05e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1928 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.96059e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 1929 E= -74.796718391679 delta_E= 0 |g|= 2.69e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1929 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 1930 E= -74.796718391679 delta_E= 0 |g|= 3.79e-14 |ddm|= 7.99e-15 + CPU time for cycle= 1930 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.52915e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1931 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.79e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1931 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.39567e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 1932 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.89e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1932 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.10263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1933 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.88e-14 |ddm|= 6.77e-15 + CPU time for cycle= 1933 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.66017e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 1934 E= -74.796718391679 delta_E= 0 |g|= 2.84e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1934 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.42181e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 1935 E= -74.796718391679 delta_E= 0 |g|= 3.42e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1935 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1936 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.17e-14 |ddm|= 3.67e-15 + CPU time for cycle= 1936 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.22799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1937 E= -74.796718391679 delta_E= 0 |g|= 3.63e-14 |ddm|= 5.88e-15 + CPU time for cycle= 1937 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.32356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 1938 E= -74.796718391679 delta_E= 0 |g|= 5.07e-14 |ddm|= 1.67e-15 + CPU time for cycle= 1938 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1939 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.8e-14 |ddm|= 1.13e-14 + CPU time for cycle= 1939 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44053e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1940 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.85e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1940 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52176e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1941 E= -74.796718391679 delta_E= 0 |g|= 2.19e-14 |ddm|= 9.55e-15 + CPU time for cycle= 1941 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00657e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1942 E= -74.796718391679 delta_E= 0 |g|= 2.15e-14 |ddm|= 4.88e-15 + CPU time for cycle= 1942 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09126e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1943 E= -74.796718391679 delta_E= 0 |g|= 1.6e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1943 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.4466e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 1944 E= -74.796718391679 delta_E= 0 |g|= 1.92e-14 |ddm|= 3.77e-15 + CPU time for cycle= 1944 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.67821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 1945 E= -74.796718391679 delta_E= 0 |g|= 2.17e-14 |ddm|= 1.35e-14 + CPU time for cycle= 1945 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.56893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1946 E= -74.796718391679 delta_E= 0 |g|= 3.11e-14 |ddm|= 1.27e-14 + CPU time for cycle= 1946 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71617e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1947 E= -74.796718391679 delta_E= 0 |g|= 2.78e-14 |ddm|= 1.31e-14 + CPU time for cycle= 1947 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058754 +cycle= 1948 E= -74.796718391679 delta_E= 0 |g|= 1.18e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1948 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24013e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 1949 E= -74.796718391679 delta_E= 0 |g|= 2.49e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1949 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72668e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1950 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.61e-14 |ddm|= 2.78e-15 + CPU time for cycle= 1950 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01688e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1951 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.46e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1951 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.67364e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1952 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.83e-14 |ddm|= 7.22e-15 + CPU time for cycle= 1952 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.69825e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 1953 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.51e-14 |ddm|= 1.42e-14 + CPU time for cycle= 1953 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.1595e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 1954 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.92e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1954 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5697e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1955 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.49e-14 |ddm|= 4.66e-15 + CPU time for cycle= 1955 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1956 E= -74.796718391679 delta_E= 0 |g|= 4.36e-14 |ddm|= 5e-15 + CPU time for cycle= 1956 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 1957 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.05e-14 |ddm|= 6.88e-15 + CPU time for cycle= 1957 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.35765e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1958 E= -74.7967183916789 delta_E= 0 |g|= 4.18e-14 |ddm|= 6.22e-15 + CPU time for cycle= 1958 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.48164e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 1959 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4e-14 |ddm|= 4e-15 + CPU time for cycle= 1959 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.19321e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 1960 E= -74.7967183916789 delta_E= 0 |g|= 4.69e-14 |ddm|= 3.66e-15 + CPU time for cycle= 1960 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.02396e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 1961 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.68e-14 |ddm|= 1.19e-14 + CPU time for cycle= 1961 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.94198e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1962 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.95e-14 |ddm|= 2.22e-15 + CPU time for cycle= 1962 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02511e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 1963 E= -74.7967183916789 delta_E= 0 |g|= 4.79e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1963 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.56523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 1964 E= -74.796718391679 delta_E= -5.68e-14 |g|= 5.1e-14 |ddm|= 1.64e-14 + CPU time for cycle= 1964 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.45277e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1965 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.87e-14 |ddm|= 6e-15 + CPU time for cycle= 1965 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.43447e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1966 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.97e-14 |ddm|= 1.89e-15 + CPU time for cycle= 1966 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.51069e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 1967 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.4e-14 |ddm|= 7.11e-15 + CPU time for cycle= 1967 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.371e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1968 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.1e-14 |ddm|= 2.66e-15 + CPU time for cycle= 1968 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.9468e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 1969 E= -74.796718391679 delta_E= 0 |g|= 5.31e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1969 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.88377e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 1970 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.68e-14 |ddm|= 1.04e-14 + CPU time for cycle= 1970 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23998e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605871 +cycle= 1971 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.32e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1971 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 1972 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.55e-14 |ddm|= 1.35e-14 + CPU time for cycle= 1972 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.46652e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 1973 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 5.09e-14 |ddm|= 4.44e-15 + CPU time for cycle= 1973 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48169e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1974 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.96e-14 |ddm|= 5.55e-15 + CPU time for cycle= 1974 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38106e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1975 E= -74.796718391679 delta_E= 0 |g|= 2.72e-14 |ddm|= 1.09e-14 + CPU time for cycle= 1975 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28282e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 1976 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.11e-14 |ddm|= 1.51e-14 + CPU time for cycle= 1976 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.69866e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1977 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.32e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1977 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 1978 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.48e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1978 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98423e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 1979 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.33e-14 |ddm|= 4.22e-15 + CPU time for cycle= 1979 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.04025e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660707 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660707 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 1980 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.6e-14 |ddm|= 8.22e-15 + CPU time for cycle= 1980 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69606e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 1981 E= -74.796718391679 delta_E= 0 |g|= 3.46e-14 |ddm|= 8.44e-15 + CPU time for cycle= 1981 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.12951e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 1982 E= -74.796718391679 delta_E= 0 |g|= 4.82e-14 |ddm|= 3.55e-15 + CPU time for cycle= 1982 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.15316e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 1983 E= -74.796718391679 delta_E= 0 |g|= 4.48e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1983 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 1984 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.47e-14 |ddm|= 6.66e-15 + CPU time for cycle= 1984 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.56223e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 1985 E= -74.796718391679 delta_E= 0 |g|= 3.39e-14 |ddm|= 3.11e-15 + CPU time for cycle= 1985 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.9656e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 1986 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.53e-14 |ddm|= 1.19e-14 + CPU time for cycle= 1986 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.50024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1987 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.93e-14 |ddm|= 3.33e-15 + CPU time for cycle= 1987 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.01096e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 1988 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.72e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1988 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.95219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1989 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.54e-14 |ddm|= 3e-15 + CPU time for cycle= 1989 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.34312e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1990 E= -74.796718391679 delta_E= 0 |g|= 3.19e-14 |ddm|= 2.89e-15 + CPU time for cycle= 1990 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42335e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1991 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.55e-14 |ddm|= 5.11e-15 + CPU time for cycle= 1991 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.90603e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1992 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.95e-14 |ddm|= 1.33e-14 + CPU time for cycle= 1992 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84777e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 1993 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.36e-14 |ddm|= 1.22e-14 + CPU time for cycle= 1993 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75159e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 1994 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.26e-14 |ddm|= 2.44e-15 + CPU time for cycle= 1994 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14568e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 1995 E= -74.796718391679 delta_E= 0 |g|= 3.91e-14 |ddm|= 2.36e-15 + CPU time for cycle= 1995 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.16194e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 1996 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.54e-14 |ddm|= 6e-15 + CPU time for cycle= 1996 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17243e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 1997 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.09e-14 |ddm|= 9.66e-15 + CPU time for cycle= 1997 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.76491e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 1998 E= -74.796718391679 delta_E= 0 |g|= 3.83e-14 |ddm|= 9.44e-15 + CPU time for cycle= 1998 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.47651e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 1999 E= -74.796718391679 delta_E= 0 |g|= 4.2e-14 |ddm|= 5.77e-15 + CPU time for cycle= 1999 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2000 E= -74.796718391679 delta_E= 0 |g|= 3.87e-14 |ddm|= 1.51e-14 + CPU time for cycle= 2000 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.48612e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2001 E= -74.796718391679 delta_E= 0 |g|= 2.72e-14 |ddm|= 2.26e-14 + CPU time for cycle= 2001 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72032e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2002 E= -74.796718391679 delta_E= 0 |g|= 2.79e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2002 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2003 E= -74.796718391679 delta_E= 0 |g|= 2.04e-14 |ddm|= 4.73e-15 + CPU time for cycle= 2003 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2004 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.69e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2004 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.61405e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605874 +cycle= 2005 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.76e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2005 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45634e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2006 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.62e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2006 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2007 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.52e-14 |ddm|= 5.44e-15 + CPU time for cycle= 2007 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.04866e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 2008 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.4e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2008 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9781e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605873 +cycle= 2009 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.56e-14 |ddm|= 6.99e-15 + CPU time for cycle= 2009 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.48483e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2010 E= -74.796718391679 delta_E= 5.68e-14 |g|= 2.85e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2010 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.43931e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2011 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.56e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2011 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.66375e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226062 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2012 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.29e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2012 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00054e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 2013 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.18e-14 |ddm|= 8.33e-15 + CPU time for cycle= 2013 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.02982e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2014 E= -74.796718391679 delta_E= 0 |g|= 3.53e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2014 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0019e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773776 Ecoul = 28.37992992605877 +cycle= 2015 E= -74.796718391679 delta_E= 0 |g|= 3.84e-14 |ddm|= 1.51e-14 + CPU time for cycle= 2015 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.1623e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2016 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.93e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2016 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82324e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660707 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660707 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2017 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.8e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2017 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79596e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058725 +cycle= 2018 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.9e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2018 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93174e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2019 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.28e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2019 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.50209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2020 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.67e-14 |ddm|= 2.55e-15 + CPU time for cycle= 2020 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.89752e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2021 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.48e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2021 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41983e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2022 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.91e-14 |ddm|= 1.1e-14 + CPU time for cycle= 2022 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.42026e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2023 E= -74.796718391679 delta_E= 0 |g|= 2.33e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2023 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03102e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2024 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.98e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2024 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.69339e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 2025 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.39e-14 |ddm|= 5.66e-15 + CPU time for cycle= 2025 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58919e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2026 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.33e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2026 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.43932e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 2027 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.03e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2027 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21862e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2028 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.96e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2028 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.23543e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2029 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.96e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2029 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.97616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2030 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.45e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2030 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90675e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 2031 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.92e-14 |ddm|= 9.88e-15 + CPU time for cycle= 2031 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17191e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2032 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.81e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2032 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.58684e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 2033 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.26e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2033 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44037e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2034 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.32e-14 |ddm|= 1.2e-14 + CPU time for cycle= 2034 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53054e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058754 +cycle= 2035 E= -74.796718391679 delta_E= 0 |g|= 4.14e-14 |ddm|= 1.45e-14 + CPU time for cycle= 2035 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.14248e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2036 E= -74.796718391679 delta_E= 0 |g|= 3.1e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2036 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2037 E= -74.796718391679 delta_E= 0 |g|= 3.45e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2037 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.66213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2038 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.59e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2038 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64593e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2039 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.53e-14 |ddm|= 6.77e-15 + CPU time for cycle= 2039 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.28794e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2040 E= -74.796718391679 delta_E= 0 |g|= 2.54e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2040 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 2041 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2041 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17097e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 2042 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.95e-14 |ddm|= 1.51e-14 + CPU time for cycle= 2042 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.61212e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2043 E= -74.796718391679 delta_E= 0 |g|= 2.79e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2043 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.74684e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2044 E= -74.796718391679 delta_E= 0 |g|= 2.41e-14 |ddm|= 1.64e-14 + CPU time for cycle= 2044 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.16042e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 2045 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.49e-14 |ddm|= 2.26e-14 + CPU time for cycle= 2045 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.97395e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2046 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.21e-14 |ddm|= 1.71e-14 + CPU time for cycle= 2046 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 2047 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.57e-14 |ddm|= 1.24e-14 + CPU time for cycle= 2047 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.08616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 2048 E= -74.7967183916789 delta_E= 0 |g|= 2.94e-14 |ddm|= 4.91e-15 + CPU time for cycle= 2048 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.72608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2049 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.97e-14 |ddm|= 3.41e-15 + CPU time for cycle= 2049 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12226e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2050 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.2e-14 |ddm|= 6.44e-15 + CPU time for cycle= 2050 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.77237e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2051 E= -74.796718391679 delta_E= 0 |g|= 2.66e-14 |ddm|= 6.44e-15 + CPU time for cycle= 2051 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72454e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 2052 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.13e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2052 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09545e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 2053 E= -74.796718391679 delta_E= 0 |g|= 4.32e-14 |ddm|= 1.55e-14 + CPU time for cycle= 2053 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42797e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2054 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.71e-14 |ddm|= 7.88e-15 + CPU time for cycle= 2054 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0933e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2055 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.2e-14 |ddm|= 6.77e-15 + CPU time for cycle= 2055 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.92674e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2056 E= -74.796718391679 delta_E= 0 |g|= 3.64e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2056 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2057 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.82e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2057 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75441e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2058 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.81e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2058 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2059 E= -74.7967183916789 delta_E= 0 |g|= 2.4e-14 |ddm|= 3e-15 + CPU time for cycle= 2059 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99646e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2060 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.84e-14 |ddm|= 4.97e-15 + CPU time for cycle= 2060 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60836e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2061 E= -74.796718391679 delta_E= 0 |g|= 2.53e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2061 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.89138e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2062 E= -74.796718391679 delta_E= 0 |g|= 2.56e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2062 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.34443e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2063 E= -74.796718391679 delta_E= 0 |g|= 2.6e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2063 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 2064 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.71e-14 |ddm|= 1.8e-14 + CPU time for cycle= 2064 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.22649e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2065 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.65e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2065 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17838e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2066 E= -74.796718391679 delta_E= 0 |g|= 4.84e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2066 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.55447e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2067 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.83e-14 |ddm|= 1.42e-14 + CPU time for cycle= 2067 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.14458e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2068 E= -74.7967183916789 delta_E= 0 |g|= 3.42e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2068 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.56715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2069 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.77e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2069 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2070 E= -74.796718391679 delta_E= 0 |g|= 3.66e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2070 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.53846e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2071 E= -74.796718391679 delta_E= 0 |g|= 4.12e-14 |ddm|= 4e-15 + CPU time for cycle= 2071 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.06973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2072 E= -74.796718391679 delta_E= 0 |g|= 3.27e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2072 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88073e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2073 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.64e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2073 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.1669e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2074 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.36e-14 |ddm|= 1.55e-14 + CPU time for cycle= 2074 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68786e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 2075 E= -74.7967183916789 delta_E= 0 |g|= 4.16e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2075 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.9994e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2076 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.33e-14 |ddm|= 1.03e-14 + CPU time for cycle= 2076 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058733 +cycle= 2077 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.37e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2077 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.14661e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773777 Ecoul = 28.379929926058765 +cycle= 2078 E= -74.796718391679 delta_E= -9.95e-14 |g|= 4.94e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2078 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.23517e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 2079 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.13e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2079 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.76195e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 2080 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.1e-14 |ddm|= 7.66e-15 + CPU time for cycle= 2080 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.41582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2081 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.45e-14 |ddm|= 3.18e-15 + CPU time for cycle= 2081 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71189e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2082 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.3e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2082 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04074e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2083 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.99e-14 |ddm|= 1.38e-14 + CPU time for cycle= 2083 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3342e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2084 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.75e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2084 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63212e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2085 E= -74.796718391679 delta_E= 0 |g|= 2.78e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2085 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.22738e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2086 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.05e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2086 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.96684e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2087 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.11e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2087 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84035e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.3799299260587 +cycle= 2088 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.94e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2088 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.91459e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2089 E= -74.796718391679 delta_E= 0 |g|= 4.8e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2089 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.91464e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2090 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.83e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2090 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.13409e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 2091 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.37e-14 |ddm|= 1.35e-14 + CPU time for cycle= 2091 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78184e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2092 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.63e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2092 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2093 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.99e-14 |ddm|= 6.99e-15 + CPU time for cycle= 2093 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95046e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2094 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.94e-14 |ddm|= 6e-15 + CPU time for cycle= 2094 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.04654e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058725 +cycle= 2095 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.57e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2095 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.19522e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2096 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.16e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2096 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2097 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.61e-14 |ddm|= 6e-15 + CPU time for cycle= 2097 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26287e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2098 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.14e-14 |ddm|= 1.42e-14 + CPU time for cycle= 2098 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.6554e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2099 E= -74.796718391679 delta_E= 0 |g|= 3.53e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2099 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49707e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2100 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.27e-14 |ddm|= 2.07e-15 + CPU time for cycle= 2100 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.14898e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2101 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.89e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2101 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.63691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2102 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.73e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2102 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.26779e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226062 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2103 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.9e-14 |ddm|= 1.24e-14 + CPU time for cycle= 2103 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.36888e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2104 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.64e-14 |ddm|= 1.01e-14 + CPU time for cycle= 2104 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.56084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2105 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.29e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2105 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24144e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2106 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.41e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2106 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.88347e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2107 E= -74.7967183916789 delta_E= 0 |g|= 2.45e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2107 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.93609e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 2108 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.07e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2108 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.18044e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2109 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.04e-14 |ddm|= 5.22e-15 + CPU time for cycle= 2109 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99062e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2110 E= -74.796718391679 delta_E= 0 |g|= 3.3e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2110 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68987e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 2111 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.17e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2111 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=7.18698e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2112 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.52e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2112 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68152e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2113 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.77e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2113 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.43204e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2114 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.48e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2114 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2115 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.56e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2115 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96598e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2116 E= -74.796718391679 delta_E= 0 |g|= 2.28e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2116 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17047e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605872 +cycle= 2117 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.82e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2117 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2118 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.97e-14 |ddm|= 1.62e-14 + CPU time for cycle= 2118 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92536e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2119 E= -74.796718391679 delta_E= 0 |g|= 3.71e-14 |ddm|= 1.49e-14 + CPU time for cycle= 2119 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.47144e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2120 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.46e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2120 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.98592e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2121 E= -74.796718391679 delta_E= 0 |g|= 2.69e-14 |ddm|= 2.33e-15 + CPU time for cycle= 2121 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01007e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 2122 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.62e-14 |ddm|= 6e-15 + CPU time for cycle= 2122 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.21593e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2123 E= -74.796718391679 delta_E= 0 |g|= 3.22e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2123 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37842e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058693 +cycle= 2124 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.37e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2124 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2125 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.6e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2125 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.001e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2126 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.64e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2126 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09022e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2127 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.45e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2127 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=9.66168e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2128 E= -74.796718391679 delta_E= 0 |g|= 1.9e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2128 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.26535e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 2129 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.2e-14 |ddm|= 2.55e-15 + CPU time for cycle= 2129 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81414e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2130 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.41e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2130 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74105e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2131 E= -74.796718391679 delta_E= 0 |g|= 3.77e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2131 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.5482e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2132 E= -74.796718391679 delta_E= 2.84e-14 |g|= 5.18e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2132 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.96911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058715 +cycle= 2133 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.69e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2133 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33709e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058708 +cycle= 2134 E= -74.796718391679 delta_E= 4.26e-14 |g|= 3.39e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2134 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.76646e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2135 E= -74.796718391679 delta_E= 0 |g|= 2.8e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2135 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22032e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 2136 E= -74.796718391679 delta_E= 0 |g|= 4.55e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2136 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2137 E= -74.796718391679 delta_E= 0 |g|= 4.32e-14 |ddm|= 3.07e-15 + CPU time for cycle= 2137 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20203e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 2138 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.6e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2138 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.77217e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 2139 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.23e-14 |ddm|= 9.66e-15 + CPU time for cycle= 2139 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2140 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.04e-14 |ddm|= 2.5e-15 + CPU time for cycle= 2140 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.77997e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2141 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.46e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2141 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.62614e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2142 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.86e-14 |ddm|= 6.77e-15 + CPU time for cycle= 2142 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 2143 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.1e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2143 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.53784e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 2144 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.18e-14 |ddm|= 1.22e-14 + CPU time for cycle= 2144 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.75638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2145 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.35e-14 |ddm|= 6.88e-15 + CPU time for cycle= 2145 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.79529e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2146 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.15e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2146 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.17707e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2147 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.21e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2147 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23221e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2148 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.67e-14 |ddm|= 5e-15 + CPU time for cycle= 2148 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80669e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2149 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.16e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2149 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61659e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2150 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.55e-14 |ddm|= 3.44e-15 + CPU time for cycle= 2150 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.7797e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 2151 E= -74.796718391679 delta_E= 0 |g|= 1.74e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2151 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.627e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2152 E= -74.796718391679 delta_E= 0 |g|= 2.03e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2152 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92968e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2153 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.56e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2153 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2154 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.34e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2154 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.35915e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2155 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.46e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2155 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0461e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2156 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 6.11e-14 |ddm|= 1.84e-14 + CPU time for cycle= 2156 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82639e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2157 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.28e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2157 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.99506e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 2158 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.04e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2158 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.36326e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2159 E= -74.796718391679 delta_E= 2.84e-14 |g|= 6.07e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2159 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.31802e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2160 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.29e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2160 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.06196e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2161 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.87e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2161 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.16303e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2162 E= -74.796718391679 delta_E= 0 |g|= 4.89e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2162 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.35078e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2163 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.46e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2163 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.91795e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2164 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.52e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2164 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.16438e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2165 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.43e-14 |ddm|= 6.99e-15 + CPU time for cycle= 2165 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.18138e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 2166 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.06e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2166 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07669e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2167 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.61e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2167 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40569e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 2168 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.23e-14 |ddm|= 1.51e-14 + CPU time for cycle= 2168 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.44378e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 2169 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.86e-14 |ddm|= 5.88e-15 + CPU time for cycle= 2169 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.70814e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.3799299260587 +cycle= 2170 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.63e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2170 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.43463e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 2171 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.88e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2171 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.18235e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2172 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.73e-14 |ddm|= 3.48e-15 + CPU time for cycle= 2172 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2173 E= -74.796718391679 delta_E= 0 |g|= 3.6e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2173 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6792e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2174 E= -74.796718391679 delta_E= 0 |g|= 2.39e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2174 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74302e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 2175 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.89e-14 |ddm|= 4e-15 + CPU time for cycle= 2175 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21277e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2176 E= -74.796718391679 delta_E= 0 |g|= 1.45e-14 |ddm|= 5.22e-15 + CPU time for cycle= 2176 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.51309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2177 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.93e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2177 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68919e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2178 E= -74.796718391679 delta_E= 0 |g|= 3.97e-14 |ddm|= 6.55e-15 + CPU time for cycle= 2178 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55681e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2179 E= -74.796718391679 delta_E= 0 |g|= 4.79e-14 |ddm|= 1.69e-15 + CPU time for cycle= 2179 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.21816e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2180 E= -74.796718391679 delta_E= 0 |g|= 2.1e-14 |ddm|= 7.88e-15 + CPU time for cycle= 2180 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33976e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2181 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.54e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2181 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2182 E= -74.796718391679 delta_E= 0 |g|= 2.79e-14 |ddm|= 7.77e-15 + CPU time for cycle= 2182 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69517e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 2183 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.41e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2183 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08414e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2184 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.4e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2184 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18119e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2185 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.27e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2185 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09552e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2186 E= -74.796718391679 delta_E= 0 |g|= 3.16e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2186 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08127e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2187 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.96e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2187 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79244e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2188 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.77e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2188 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55669e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2189 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.58e-14 |ddm|= 8.1e-15 + CPU time for cycle= 2189 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2190 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.43e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2190 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78103e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 2191 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.09e-14 |ddm|= 1.03e-14 + CPU time for cycle= 2191 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.91314e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2192 E= -74.7967183916789 delta_E= 0 |g|= 3.14e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2192 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32913e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2193 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.76e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2193 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57127e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2194 E= -74.796718391679 delta_E= 0 |g|= 2.84e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2194 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61886e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 2195 E= -74.796718391679 delta_E= 0 |g|= 4.27e-14 |ddm|= 6e-15 + CPU time for cycle= 2195 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81613e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2196 E= -74.796718391679 delta_E= 0 |g|= 5.95e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2196 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.09025e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2197 E= -74.796718391679 delta_E= 0 |g|= 2.86e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2197 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50149e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2198 E= -74.796718391679 delta_E= 0 |g|= 2.97e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2198 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57606e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2199 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.38e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2199 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99703e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 2200 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.89e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2200 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40804e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2201 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.28e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2201 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2202 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.38e-14 |ddm|= 1.71e-14 + CPU time for cycle= 2202 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45469e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 2203 E= -74.796718391679 delta_E= 0 |g|= 2.45e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2203 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98256e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2204 E= -74.796718391679 delta_E= 0 |g|= 2.33e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2204 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13733e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2205 E= -74.796718391679 delta_E= 0 |g|= 4.04e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2205 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.10171e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2206 E= -74.796718391679 delta_E= 0 |g|= 4.13e-14 |ddm|= 3.28e-15 + CPU time for cycle= 2206 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.66063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2207 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3e-14 |ddm|= 1.48e-14 + CPU time for cycle= 2207 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24449e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2208 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.51e-14 |ddm|= 6.77e-15 + CPU time for cycle= 2208 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69684e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 2209 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.43e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2209 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72389e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2210 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.98e-14 |ddm|= 2.33e-15 + CPU time for cycle= 2210 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605873 +cycle= 2211 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.48e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2211 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24488e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 2212 E= -74.7967183916789 delta_E= -2.84e-14 |g|= 5.79e-14 |ddm|= 6e-15 + CPU time for cycle= 2212 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.55482e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2213 E= -74.7967183916789 delta_E= 0 |g|= 5.15e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2213 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22907e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 2214 E= -74.7967183916789 delta_E= 0 |g|= 4.6e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2214 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.62222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2215 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.19e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2215 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.7258e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 2216 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.94e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2216 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.51066e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2217 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.94e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2217 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.65751e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2218 E= -74.796718391679 delta_E= 0 |g|= 2.82e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2218 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08069e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 2219 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.4e-14 |ddm|= 2.62e-15 + CPU time for cycle= 2219 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.47387e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2220 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.01e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2220 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.93601e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2221 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 4.82e-14 |ddm|= 5.86e-15 + CPU time for cycle= 2221 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.76076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 2222 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.51e-14 |ddm|= 7.33e-15 + CPU time for cycle= 2222 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.90209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058747 +cycle= 2223 E= -74.796718391679 delta_E= 0 |g|= 4.1e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2223 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89837e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2224 E= -74.796718391679 delta_E= 2.84e-14 |g|= 5.05e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2224 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.38599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 2225 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.29e-14 |ddm|= 6e-15 + CPU time for cycle= 2225 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.66326e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2226 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.54e-14 |ddm|= 2e-15 + CPU time for cycle= 2226 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.35123e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2227 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.63e-14 |ddm|= 3.44e-15 + CPU time for cycle= 2227 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2228 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.32e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2228 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2229 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.84e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2229 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2230 E= -74.796718391679 delta_E= 0 |g|= 3.67e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2230 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.59845e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 2231 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.87e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2231 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.86895e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2232 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.09e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2232 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05054e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2233 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.08e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2233 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2234 E= -74.796718391679 delta_E= 0 |g|= 3.75e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2234 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2235 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.51e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2235 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.23563e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2236 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.15e-14 |ddm|= 2e-15 + CPU time for cycle= 2236 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2237 E= -74.796718391679 delta_E= 0 |g|= 5.19e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2237 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54578e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2238 E= -74.796718391679 delta_E= 0 |g|= 2.28e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2238 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.33082e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2239 E= -74.796718391679 delta_E= 0 |g|= 4.63e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2239 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0782e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2240 E= -74.796718391679 delta_E= 0 |g|= 3.01e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2240 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2241 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.02e-14 |ddm|= 2.11e-15 + CPU time for cycle= 2241 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85377e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2242 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.7e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2242 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64348e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 2243 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.53e-14 |ddm|= 2.33e-15 + CPU time for cycle= 2243 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92578e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605877 +cycle= 2244 E= -74.796718391679 delta_E= 0 |g|= 3.64e-14 |ddm|= 6.99e-15 + CPU time for cycle= 2244 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71301e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2245 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.6e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2245 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30747e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 2246 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.5e-14 |ddm|= 3.21e-15 + CPU time for cycle= 2246 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36398e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2247 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.41e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2247 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08867e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 2248 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.42e-14 |ddm|= 1.29e-14 + CPU time for cycle= 2248 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.7682e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2249 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.85e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2249 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.84944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2250 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.39e-14 |ddm|= 1.89e-14 + CPU time for cycle= 2250 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.01296e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2251 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.98e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2251 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.90632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2252 E= -74.796718391679 delta_E= 0 |g|= 3.19e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2252 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14929e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 2253 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.77e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2253 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.59481e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2254 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.27e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2254 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93086e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2255 E= -74.796718391679 delta_E= -4.26e-14 |g|= 6.13e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2255 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68828e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605874 +cycle= 2256 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.19e-14 |ddm|= 2.67e-15 + CPU time for cycle= 2256 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23596e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2257 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.93e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2257 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.43953e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2258 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 4.67e-14 |ddm|= 3e-15 + CPU time for cycle= 2258 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.34696e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2259 E= -74.7967183916789 delta_E= 0 |g|= 5.25e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2259 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.51605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 2260 E= -74.7967183916789 delta_E= 0 |g|= 3.32e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2260 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.35851e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2261 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.38e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2261 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33601e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2262 E= -74.796718391679 delta_E= 2.84e-14 |g|= 5.01e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2262 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54486e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 2263 E= -74.796718391679 delta_E= 0 |g|= 3.38e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2263 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01469e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2264 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.01e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2264 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72017e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2265 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.59e-14 |ddm|= 2.33e-15 + CPU time for cycle= 2265 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.49396e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2266 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.04e-14 |ddm|= 2.78e-15 + CPU time for cycle= 2266 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3537e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2267 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.34e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2267 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 2268 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.38e-14 |ddm|= 2.78e-15 + CPU time for cycle= 2268 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.36256e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554696 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554696 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2269 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.66e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2269 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.65745e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226062 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605871 +cycle= 2270 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.19e-14 |ddm|= 1.42e-14 + CPU time for cycle= 2270 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65162e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058704 +cycle= 2271 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.11e-14 |ddm|= 6.44e-15 + CPU time for cycle= 2271 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39652e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2272 E= -74.796718391679 delta_E= 0 |g|= 3.87e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2272 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60923e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 2273 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.7e-14 |ddm|= 2.98e-15 + CPU time for cycle= 2273 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.57561e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2274 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.05e-14 |ddm|= 3.68e-15 + CPU time for cycle= 2274 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.93193e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2275 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.29e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2275 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.24731e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2276 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.44e-14 |ddm|= 9.44e-15 + CPU time for cycle= 2276 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.1909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2277 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.53e-14 |ddm|= 1.67e-14 + CPU time for cycle= 2277 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2278 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.53e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2278 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.39867e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2279 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.79e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2279 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.07915e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2280 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.8e-14 |ddm|= 2.55e-15 + CPU time for cycle= 2280 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2281 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.57e-14 |ddm|= 7.44e-15 + CPU time for cycle= 2281 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.81213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2282 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.14e-14 |ddm|= 3.89e-15 + CPU time for cycle= 2282 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64926e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2283 E= -74.796718391679 delta_E= 0 |g|= 2.59e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2283 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94856e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2284 E= -74.796718391679 delta_E= 0 |g|= 2.57e-14 |ddm|= 1.47e-14 + CPU time for cycle= 2284 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5889e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2285 E= -74.796718391679 delta_E= 0 |g|= 1.95e-14 |ddm|= 1.38e-14 + CPU time for cycle= 2285 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.84273e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2286 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.15e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2286 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70163e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2287 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.22e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2287 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.10383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 2288 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.04e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2288 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74422e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2289 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.4e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2289 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12567e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2290 E= -74.796718391679 delta_E= 0 |g|= 4.55e-14 |ddm|= 2.5e-15 + CPU time for cycle= 2290 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.35945e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2291 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.62e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2291 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2292 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.77e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2292 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.1721e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2293 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.88e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2293 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24607e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2294 E= -74.796718391679 delta_E= 0 |g|= 2.72e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2294 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.51521e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2295 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.9e-14 |ddm|= 3.65e-15 + CPU time for cycle= 2295 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54049e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605877 +cycle= 2296 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.85e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2296 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2297 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.37e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2297 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.87968e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2298 E= -74.796718391679 delta_E= 0 |g|= 2.19e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2298 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.33963e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2299 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.34e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2299 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2300 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.26e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2300 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02279e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 2301 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.66e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2301 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33115e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2302 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.26e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2302 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53982e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2303 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.24e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2303 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.93641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2304 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.1e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2304 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.06162e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2305 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.87e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2305 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.31061e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2306 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.93e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2306 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3729e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 2307 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.5e-14 |ddm|= 1.14e-14 + CPU time for cycle= 2307 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90253e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2308 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2308 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.64501e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2309 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.58e-14 |ddm|= 1.22e-14 + CPU time for cycle= 2309 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2310 E= -74.796718391679 delta_E= 0 |g|= 1.74e-14 |ddm|= 7.66e-15 + CPU time for cycle= 2310 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74538e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2311 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.43e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2311 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2312 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.49e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2312 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2313 E= -74.796718391679 delta_E= 0 |g|= 3.8e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2313 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.38069e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 2314 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.73e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2314 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65974e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 2315 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.51e-14 |ddm|= 1.55e-15 + CPU time for cycle= 2315 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.576e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2316 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.96e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2316 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.50233e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2317 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.65e-14 |ddm|= 6.77e-15 + CPU time for cycle= 2317 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7831e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2318 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.85e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2318 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48304e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2319 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.97e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2319 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.36812e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 2320 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.5e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2320 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2321 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.43e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2321 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72672e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2322 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.85e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2322 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.87779e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2323 E= -74.796718391679 delta_E= 0 |g|= 4.02e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2323 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.14415e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2324 E= -74.796718391679 delta_E= 0 |g|= 3.75e-14 |ddm|= 1.33e-15 + CPU time for cycle= 2324 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2325 E= -74.796718391679 delta_E= 0 |g|= 3.76e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2325 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04002e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 2326 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.34e-14 |ddm|= 1.18e-14 + CPU time for cycle= 2326 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94723e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2327 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.69e-14 |ddm|= 1.12e-14 + CPU time for cycle= 2327 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2328 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.3e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2328 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.93092e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2329 E= -74.796718391679 delta_E= 0 |g|= 4.09e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2329 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15842e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2330 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2330 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15242e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 2331 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.36e-14 |ddm|= 9.88e-15 + CPU time for cycle= 2331 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51291e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058754 +cycle= 2332 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.41e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2332 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.69665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2333 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.4e-14 |ddm|= 1.67e-15 + CPU time for cycle= 2333 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.08178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2334 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.43e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2334 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.3856e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2335 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.89e-14 |ddm|= 2.9e-15 + CPU time for cycle= 2335 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.75526e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2336 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.54e-14 |ddm|= 6.55e-15 + CPU time for cycle= 2336 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.51595e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2337 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.13e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2337 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.51641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2338 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.13e-14 |ddm|= 3.83e-15 + CPU time for cycle= 2338 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.93808e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2339 E= -74.796718391679 delta_E= 0 |g|= 1.49e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2339 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.75959e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2340 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.71e-14 |ddm|= 1.29e-14 + CPU time for cycle= 2340 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.27509e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2341 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.17e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2341 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.76906e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2342 E= -74.796718391679 delta_E= 0 |g|= 4.37e-14 |ddm|= 3.44e-15 + CPU time for cycle= 2342 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09443e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2343 E= -74.796718391679 delta_E= 0 |g|= 3.92e-14 |ddm|= 5.88e-15 + CPU time for cycle= 2343 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34868e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2344 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.63e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2344 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4461e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2345 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.43e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2345 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 2346 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.14e-14 |ddm|= 1.89e-14 + CPU time for cycle= 2346 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.19989e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 2347 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.3e-14 |ddm|= 1.35e-14 + CPU time for cycle= 2347 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49272e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2348 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.57e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2348 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27952e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2349 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.7e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2349 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31344e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2350 E= -74.7967183916789 delta_E= 0 |g|= 2.66e-14 |ddm|= 2.18e-14 + CPU time for cycle= 2350 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.64436e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2351 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.22e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2351 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19801e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 2352 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.29e-14 |ddm|= 1.24e-14 + CPU time for cycle= 2352 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.23752e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2353 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.61e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2353 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13134e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058754 +cycle= 2354 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.74e-14 |ddm|= 6.77e-15 + CPU time for cycle= 2354 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.43535e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 2355 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.91e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2355 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2356 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.47e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2356 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.1117e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 2357 E= -74.796718391679 delta_E= 0 |g|= 4.29e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2357 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49648e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2358 E= -74.796718391679 delta_E= 0 |g|= 4.44e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2358 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 2359 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.31e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2359 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47355e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 2360 E= -74.796718391679 delta_E= 0 |g|= 4.78e-14 |ddm|= 1.05e-14 + CPU time for cycle= 2360 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.77572e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 2361 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.59e-14 |ddm|= 1.29e-14 + CPU time for cycle= 2361 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2362 E= -74.7967183916789 delta_E= 7.11e-14 |g|= 2.26e-14 |ddm|= 1.89e-15 + CPU time for cycle= 2362 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9883e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2363 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.37e-14 |ddm|= 6.99e-15 + CPU time for cycle= 2363 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53529e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2364 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.86e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2364 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7968e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2365 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.04e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2365 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84433e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2366 E= -74.7967183916789 delta_E= 0 |g|= 4.28e-14 |ddm|= 3.22e-15 + CPU time for cycle= 2366 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.35405e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2367 E= -74.7967183916789 delta_E= 0 |g|= 4.45e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2367 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.86136e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 2368 E= -74.7967183916789 delta_E= 0 |g|= 4.2e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2368 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.676e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2369 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.28e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2369 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.04403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2370 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.2e-14 |ddm|= 9.66e-15 + CPU time for cycle= 2370 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.5012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2371 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.25e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2371 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61739e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2372 E= -74.796718391679 delta_E= 0 |g|= 2.84e-14 |ddm|= 5.34e-15 + CPU time for cycle= 2372 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2373 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.07e-14 |ddm|= 1.38e-14 + CPU time for cycle= 2373 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.55185e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2374 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.22e-14 |ddm|= 1.24e-14 + CPU time for cycle= 2374 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13195e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2375 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.77e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2375 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70134e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2376 E= -74.796718391679 delta_E= -2.84e-14 |g|= 6.23e-14 |ddm|= 1.01e-14 + CPU time for cycle= 2376 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.91516e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.3799299260587 +cycle= 2377 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.96e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2377 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.8058e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2378 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.92e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2378 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46576e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 2379 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.85e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2379 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.68014e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2380 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.23e-14 |ddm|= 8.99e-15 + CPU time for cycle= 2380 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.40309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2381 E= -74.796718391679 delta_E= 0 |g|= 2.37e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2381 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.10967e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2382 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.09e-14 |ddm|= 1.38e-14 + CPU time for cycle= 2382 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 2383 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.5e-14 |ddm|= 1.75e-14 + CPU time for cycle= 2383 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.41109e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2384 E= -74.796718391679 delta_E= 0 |g|= 5.04e-14 |ddm|= 1.42e-14 + CPU time for cycle= 2384 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.64778e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2385 E= -74.796718391679 delta_E= 0 |g|= 3.58e-14 |ddm|= 5.66e-15 + CPU time for cycle= 2385 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00875e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605871 +cycle= 2386 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.95e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2386 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2387 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.34e-14 |ddm|= 4e-15 + CPU time for cycle= 2387 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.47545e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2388 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.64e-14 |ddm|= 6.99e-15 + CPU time for cycle= 2388 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2389 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.41e-14 |ddm|= 9.44e-15 + CPU time for cycle= 2389 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35751e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2390 E= -74.7967183916789 delta_E= 0 |g|= 5.03e-14 |ddm|= 1.32e-14 + CPU time for cycle= 2390 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.39505e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2391 E= -74.7967183916789 delta_E= 0 |g|= 3.44e-14 |ddm|= 1.67e-14 + CPU time for cycle= 2391 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.30308e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2392 E= -74.7967183916789 delta_E= 0 |g|= 4.07e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2392 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.30272e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2393 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.28e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2393 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.11575e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2394 E= -74.796718391679 delta_E= 0 |g|= 3.09e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2394 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.59984e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2395 E= -74.796718391679 delta_E= 0 |g|= 3.1e-14 |ddm|= 2.07e-15 + CPU time for cycle= 2395 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51535e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 2396 E= -74.796718391679 delta_E= 0 |g|= 4.03e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2396 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.9566e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2397 E= -74.796718391679 delta_E= 0 |g|= 2.23e-14 |ddm|= 4.27e-15 + CPU time for cycle= 2397 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.89064e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 2398 E= -74.796718391679 delta_E= 0 |g|= 3.74e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2398 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.26232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2399 E= -74.796718391679 delta_E= 0 |g|= 4.47e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2399 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.25968e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 2400 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.46e-14 |ddm|= 2.55e-15 + CPU time for cycle= 2400 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2401 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.07e-14 |ddm|= 1.27e-14 + CPU time for cycle= 2401 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.56472e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2402 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.92e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2402 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7589e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2403 E= -74.796718391679 delta_E= 0 |g|= 3.18e-14 |ddm|= 4e-15 + CPU time for cycle= 2403 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65417e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2404 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.74e-14 |ddm|= 1.42e-14 + CPU time for cycle= 2404 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.03844e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605875 +cycle= 2405 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.31e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2405 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.63962e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2406 E= -74.7967183916789 delta_E= 0 |g|= 3.73e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2406 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33576e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2407 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.99e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2407 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2408 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.25e-14 |ddm|= 1.02e-14 + CPU time for cycle= 2408 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=8.92822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2409 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.41e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2409 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71419e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2410 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.98e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2410 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.05593e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2411 E= -74.796718391679 delta_E= -1.42e-14 |g|= 6.48e-14 |ddm|= 4e-15 + CPU time for cycle= 2411 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.13286e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2412 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.09e-14 |ddm|= 6e-15 + CPU time for cycle= 2412 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7764e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 2413 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.51e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2413 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78246e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2414 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.02e-14 |ddm|= 4e-15 + CPU time for cycle= 2414 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.37045e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2415 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.59e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2415 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2416 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.28e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2416 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65013e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2417 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.33e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2417 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30444e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 2418 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.78e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2418 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99003e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058765 +cycle= 2419 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.59e-14 |ddm|= 1.1e-14 + CPU time for cycle= 2419 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.82315e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2420 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.52e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2420 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.7556e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2421 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.03e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2421 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.76796e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2422 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.67e-14 |ddm|= 1.67e-15 + CPU time for cycle= 2422 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.95364e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2423 E= -74.7967183916789 delta_E= 0 |g|= 3e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2423 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94844e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2424 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.27e-14 |ddm|= 7.66e-15 + CPU time for cycle= 2424 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50854e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2425 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.49e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2425 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.47972e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 2426 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2426 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00592e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2427 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.01e-14 |ddm|= 3.66e-15 + CPU time for cycle= 2427 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.63904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 2428 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.77e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2428 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.82085e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2429 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.21e-14 |ddm|= 1.15e-14 + CPU time for cycle= 2429 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 2430 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.98e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2430 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73848e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2431 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.42e-14 |ddm|= 1.8e-14 + CPU time for cycle= 2431 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2432 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.82e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2432 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65258e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2433 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.06e-14 |ddm|= 6.44e-15 + CPU time for cycle= 2433 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37749e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 2434 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.16e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2434 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05286e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2435 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.6e-14 |ddm|= 5e-15 + CPU time for cycle= 2435 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07318e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2436 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.06e-14 |ddm|= 5.66e-15 + CPU time for cycle= 2436 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 2437 E= -74.796718391679 delta_E= 0 |g|= 4.29e-14 |ddm|= 3.57e-15 + CPU time for cycle= 2437 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12866e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2438 E= -74.796718391679 delta_E= 0 |g|= 2.04e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2438 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.19015e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2439 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.6e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2439 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53683e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 2440 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.15e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2440 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.83714e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2441 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.2e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2441 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14686e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2442 E= -74.7967183916789 delta_E= 0 |g|= 3.72e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2442 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99102e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2443 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.17e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2443 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12981e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2444 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.33e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2444 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69393e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2445 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.64e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2445 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04448e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2446 E= -74.7967183916789 delta_E= 0 |g|= 2.87e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2446 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.76274e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2447 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.56e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2447 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69168e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2448 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.05e-14 |ddm|= 3.81e-15 + CPU time for cycle= 2448 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.81276e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605875 +cycle= 2449 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.8e-14 |ddm|= 1.64e-14 + CPU time for cycle= 2449 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.79537e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2450 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.77e-14 |ddm|= 1.38e-14 + CPU time for cycle= 2450 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.45359e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2451 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.56e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2451 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60754e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2452 E= -74.796718391679 delta_E= 0 |g|= 3.36e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2452 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.49086e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2453 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.36e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2453 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.87378e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 2454 E= -74.7967183916789 delta_E= 0 |g|= 3.65e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2454 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.45836e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 2455 E= -74.7967183916789 delta_E= 0 |g|= 2.87e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2455 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.88553e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 2456 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.4e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2456 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.27817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2457 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.85e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2457 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.174e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2458 E= -74.796718391679 delta_E= 0 |g|= 2.22e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2458 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22785e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 2459 E= -74.796718391679 delta_E= 0 |g|= 3.89e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2459 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6369e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058765 +cycle= 2460 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.03e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2460 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79936e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2461 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.77e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2461 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.49337e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2462 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.5e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2462 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11651e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 2463 E= -74.7967183916789 delta_E= 0 |g|= 2.61e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2463 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.21622e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2464 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.61e-14 |ddm|= 3e-15 + CPU time for cycle= 2464 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 2465 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.05e-14 |ddm|= 7.66e-15 + CPU time for cycle= 2465 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80532e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2466 E= -74.7967183916789 delta_E= 0 |g|= 2.7e-14 |ddm|= 7.88e-15 + CPU time for cycle= 2466 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.28865e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2467 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.89e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2467 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.23878e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2468 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.97e-14 |ddm|= 1.69e-14 + CPU time for cycle= 2468 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.3626e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2469 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.04e-14 |ddm|= 1.55e-14 + CPU time for cycle= 2469 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96834e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2470 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.25e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2470 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.35117e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2471 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.99e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2471 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.36069e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 2472 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.65e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2472 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48358e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2473 E= -74.796718391679 delta_E= 2.84e-14 |g|= 5.01e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2473 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.72928e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2474 E= -74.796718391679 delta_E= 0 |g|= 4.02e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2474 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.10304e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2475 E= -74.796718391679 delta_E= 0 |g|= 5.57e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2475 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.22064e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2476 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.9e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2476 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24901e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2477 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.7e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2477 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72919e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2478 E= -74.7967183916789 delta_E= 0 |g|= 3.5e-14 |ddm|= 6.88e-15 + CPU time for cycle= 2478 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.76432e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2479 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.35e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2479 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.86621e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2480 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.33e-14 |ddm|= 7.33e-15 + CPU time for cycle= 2480 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.73762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2481 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.32e-14 |ddm|= 1.89e-14 + CPU time for cycle= 2481 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73487e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2482 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.05e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2482 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18858e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2483 E= -74.796718391679 delta_E= 0 |g|= 4.92e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2483 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49162e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058747 +cycle= 2484 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.29e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2484 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.32229e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2485 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.2e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2485 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98584e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2486 E= -74.7967183916789 delta_E= 0 |g|= 2.67e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2486 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20182e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2487 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.21e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2487 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04709e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2488 E= -74.796718391679 delta_E= 0 |g|= 4.54e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2488 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51205e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 2489 E= -74.796718391679 delta_E= 0 |g|= 4.54e-14 |ddm|= 2.29e-15 + CPU time for cycle= 2489 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4982e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 2490 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.55e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2490 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 2491 E= -74.796718391679 delta_E= 0 |g|= 5.18e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2491 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.76172e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2492 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.58e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2492 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21962e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2493 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.86e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2493 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.41434e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 2494 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.84e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2494 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79977e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2495 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.41e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2495 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3266e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2496 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.06e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2496 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95672e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2497 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.66e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2497 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.73639e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2498 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.77e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2498 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.85801e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2499 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.64e-14 |ddm|= 5.44e-15 + CPU time for cycle= 2499 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.98832e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2500 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.68e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2500 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.31485e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2501 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.1e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2501 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19528e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2502 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.81e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2502 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.77741e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2503 E= -74.796718391679 delta_E= 0 |g|= 3.44e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2503 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08071e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 2504 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.24e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2504 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.87363e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2505 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.88e-14 |ddm|= 1.08e-14 + CPU time for cycle= 2505 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2506 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.57e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2506 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96107e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2507 E= -74.796718391679 delta_E= 0 |g|= 3.47e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2507 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.81555e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2508 E= -74.796718391679 delta_E= 0 |g|= 2.84e-14 |ddm|= 4.77e-15 + CPU time for cycle= 2508 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=7.47095e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2509 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.3e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2509 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.99697e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2510 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 1.73e-14 |ddm|= 7.77e-15 + CPU time for cycle= 2510 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.4921e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2511 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.7e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2511 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.8389e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2512 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.45e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2512 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.58877e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2513 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.41e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2513 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.18143e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2514 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.74e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2514 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.96021e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 2515 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.5e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2515 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.95971e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2516 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.55e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2516 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0402e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2517 E= -74.796718391679 delta_E= 0 |g|= 3.35e-14 |ddm|= 6.77e-15 + CPU time for cycle= 2517 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64625e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2518 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.14e-14 |ddm|= 1.03e-14 + CPU time for cycle= 2518 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.87401e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2519 E= -74.7967183916789 delta_E= 0 |g|= 3.13e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2519 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2520 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.72e-14 |ddm|= 1.27e-14 + CPU time for cycle= 2520 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.59401e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2521 E= -74.796718391679 delta_E= 0 |g|= 3.25e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2521 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2522 E= -74.796718391679 delta_E= 0 |g|= 4.79e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2522 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28097e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2523 E= -74.796718391679 delta_E= 0 |g|= 4.37e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2523 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53535e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2524 E= -74.796718391679 delta_E= 0 |g|= 5.77e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2524 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 2525 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.97e-14 |ddm|= 7.88e-15 + CPU time for cycle= 2525 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2526 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.25e-14 |ddm|= 1.33e-14 + CPU time for cycle= 2526 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.58598e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2527 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.08e-14 |ddm|= 5.88e-15 + CPU time for cycle= 2527 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5854e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081338 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2528 E= -74.796718391679 delta_E= 0 |g|= 3.27e-14 |ddm|= 1.55e-14 + CPU time for cycle= 2528 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2529 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.6e-14 |ddm|= 2.06e-15 + CPU time for cycle= 2529 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2530 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.33e-14 |ddm|= 6e-15 + CPU time for cycle= 2530 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2531 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.55e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2531 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14311e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058765 +cycle= 2532 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.95e-14 |ddm|= 1.4e-14 + CPU time for cycle= 2532 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72245e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2533 E= -74.796718391679 delta_E= 0 |g|= 1.79e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2533 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 2534 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.95e-14 |ddm|= 5.48e-15 + CPU time for cycle= 2534 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81081e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 2535 E= -74.796718391679 delta_E= 0 |g|= 5.77e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2535 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.01253e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2536 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.93e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2536 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.31618e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 2537 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.2e-14 |ddm|= 1.2e-14 + CPU time for cycle= 2537 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81598e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 2538 E= -74.7967183916789 delta_E= 0 |g|= 3.26e-14 |ddm|= 3.89e-15 + CPU time for cycle= 2538 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.6093e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 2539 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.56e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2539 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.54129e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2540 E= -74.796718391679 delta_E= 0 |g|= 2.82e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2540 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2541 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.26e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2541 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2542 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.73e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2542 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.8536e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2543 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.41e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2543 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45092e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2544 E= -74.796718391679 delta_E= 0 |g|= 1.41e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2544 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7083e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 2545 E= -74.796718391679 delta_E= 0 |g|= 3.42e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2545 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.06955e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2546 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.48e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2546 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.45045e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2547 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.43e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2547 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.1885e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 2548 E= -74.796718391679 delta_E= 0 |g|= 4.83e-14 |ddm|= 6.77e-15 + CPU time for cycle= 2548 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04382e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2549 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.25e-14 |ddm|= 1.01e-14 + CPU time for cycle= 2549 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.52166e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2550 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.86e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2550 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2551 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.93e-14 |ddm|= 1.78e-15 + CPU time for cycle= 2551 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.56793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2552 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.54e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2552 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2553 E= -74.796718391679 delta_E= 0 |g|= 2.46e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2553 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.94962e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2554 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.25e-14 |ddm|= 1.62e-14 + CPU time for cycle= 2554 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 2555 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.31e-14 |ddm|= 1.62e-14 + CPU time for cycle= 2555 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.54371e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2556 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.72e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2556 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.41417e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2557 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.71e-14 |ddm|= 2.55e-15 + CPU time for cycle= 2557 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95452e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058768 +cycle= 2558 E= -74.796718391679 delta_E= 0 |g|= 1.92e-14 |ddm|= 5.88e-15 + CPU time for cycle= 2558 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62581e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 2559 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.42e-14 |ddm|= 5.88e-15 + CPU time for cycle= 2559 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81335e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 2560 E= -74.7967183916789 delta_E= 0 |g|= 2.13e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2560 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.14544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2561 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.18e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2561 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2562 E= -74.796718391679 delta_E= 0 |g|= 2.5e-14 |ddm|= 1.22e-14 + CPU time for cycle= 2562 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2697e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2563 E= -74.796718391679 delta_E= 0 |g|= 2.37e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2563 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.44335e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2564 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.54e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2564 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.13531e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2565 E= -74.796718391679 delta_E= 0 |g|= 2.38e-14 |ddm|= 1.18e-14 + CPU time for cycle= 2565 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.013e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 2566 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.41e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2566 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.95831e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2567 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.82e-14 |ddm|= 3.22e-15 + CPU time for cycle= 2567 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.83608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2568 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.47e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2568 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.13376e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2569 E= -74.796718391679 delta_E= 0 |g|= 3.57e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2569 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.3434e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2570 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.73e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2570 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.43808e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2571 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.03e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2571 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.76591e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2572 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.33e-14 |ddm|= 1.12e-14 + CPU time for cycle= 2572 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.53957e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2573 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.34e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2573 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.65002e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 2574 E= -74.796718391679 delta_E= 0 |g|= 2.63e-14 |ddm|= 6.99e-15 + CPU time for cycle= 2574 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91485e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 2575 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.9e-14 |ddm|= 1.27e-14 + CPU time for cycle= 2575 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.10101e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2576 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.56e-14 |ddm|= 1.75e-14 + CPU time for cycle= 2576 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57311e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2577 E= -74.7967183916789 delta_E= 0 |g|= 3.76e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2577 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.58228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2578 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.39e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2578 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2579 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.36e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2579 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54925e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2580 E= -74.796718391679 delta_E= 0 |g|= 2.94e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2580 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.99329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2581 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.4e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2581 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99962e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 2582 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.1e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2582 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49258e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2583 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.61e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2583 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55586e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2584 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.45e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2584 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.32601e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2585 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.8e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2585 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.93643e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 2586 E= -74.7967183916789 delta_E= 0 |g|= 2.63e-14 |ddm|= 1.38e-14 + CPU time for cycle= 2586 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22276e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2587 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.41e-14 |ddm|= 1.27e-14 + CPU time for cycle= 2587 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.34615e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2588 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.82e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2588 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 2589 E= -74.796718391679 delta_E= 0 |g|= 3.46e-14 |ddm|= 4.23e-15 + CPU time for cycle= 2589 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.64762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2590 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.53e-14 |ddm|= 1.27e-14 + CPU time for cycle= 2590 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83122e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2591 E= -74.796718391679 delta_E= 0 |g|= 1.73e-14 |ddm|= 3.34e-15 + CPU time for cycle= 2591 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.49156e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2592 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.49e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2592 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.88207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2593 E= -74.7967183916789 delta_E= 0 |g|= 2.88e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2593 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2594 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.38e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2594 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.56483e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2595 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.28e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2595 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14517e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2596 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.16e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2596 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39009e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 2597 E= -74.796718391679 delta_E= 0 |g|= 3.71e-14 |ddm|= 6e-15 + CPU time for cycle= 2597 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36774e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2598 E= -74.796718391679 delta_E= 0 |g|= 2.53e-14 |ddm|= 1.44e-15 + CPU time for cycle= 2598 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.96988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 2599 E= -74.796718391679 delta_E= 0 |g|= 3.51e-14 |ddm|= 1.4e-14 + CPU time for cycle= 2599 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79896e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 2600 E= -74.796718391679 delta_E= 0 |g|= 4.54e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2600 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21559e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2601 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.89e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2601 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22497e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2602 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.87e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2602 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28937e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2603 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.98e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2603 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.42629e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2604 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.6e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2604 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70015e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 2605 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.39e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2605 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00105e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2606 E= -74.7967183916789 delta_E= 0 |g|= 2.24e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2606 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.29259e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 2607 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.52e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2607 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2608 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.51e-14 |ddm|= 1.42e-14 + CPU time for cycle= 2608 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14525e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2609 E= -74.796718391679 delta_E= 0 |g|= 2.51e-14 |ddm|= 6.55e-15 + CPU time for cycle= 2609 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2610 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.27e-14 |ddm|= 6e-15 + CPU time for cycle= 2610 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.56609e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 2611 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.72e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2611 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.68414e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2612 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.91e-14 |ddm|= 2.8e-15 + CPU time for cycle= 2612 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.38951e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2613 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.4e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2613 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.40054e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2614 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.13e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2614 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.86172e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 2615 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.45e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2615 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.26461e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2616 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.66e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2616 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.54675e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2617 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.33e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2617 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39783e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2618 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.65e-14 |ddm|= 6e-15 + CPU time for cycle= 2618 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2619 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.79e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2619 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.47218e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2620 E= -74.796718391679 delta_E= 0 |g|= 3.31e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2620 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94143e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2621 E= -74.796718391679 delta_E= 0 |g|= 4.1e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2621 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85253e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2622 E= -74.796718391679 delta_E= 0 |g|= 3.67e-14 |ddm|= 6e-15 + CPU time for cycle= 2622 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.20291e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 2623 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.27e-14 |ddm|= 6.99e-15 + CPU time for cycle= 2623 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.23918e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2624 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.91e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2624 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.36369e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2625 E= -74.796718391679 delta_E= 0 |g|= 4.43e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2625 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23889e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2626 E= -74.796718391679 delta_E= 0 |g|= 1.81e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2626 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.53474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2627 E= -74.796718391679 delta_E= 0 |g|= 2.69e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2627 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2628 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.84e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2628 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.9509e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2629 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.22e-14 |ddm|= 1.33e-14 + CPU time for cycle= 2629 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.48126e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2630 E= -74.796718391679 delta_E= 0 |g|= 3.02e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2630 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.43021e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2631 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.85e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2631 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.6448e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2632 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.41e-14 |ddm|= 5.66e-15 + CPU time for cycle= 2632 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.68315e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2633 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.34e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2633 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.8182e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058704 +cycle= 2634 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.2e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2634 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.24086e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.3799299260587 +cycle= 2635 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.03e-14 |ddm|= 6e-15 + CPU time for cycle= 2635 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.24465e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2636 E= -74.796718391679 delta_E= 0 |g|= 3.03e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2636 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.27871e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2637 E= -74.796718391679 delta_E= 0 |g|= 2.64e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2637 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99764e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2638 E= -74.796718391679 delta_E= 0 |g|= 3.89e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2638 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.94992e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2639 E= -74.796718391679 delta_E= 0 |g|= 3.42e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2639 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44752e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2640 E= -74.796718391679 delta_E= 0 |g|= 4.25e-14 |ddm|= 1.01e-14 + CPU time for cycle= 2640 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69603e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2641 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.96e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2641 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89353e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2642 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.31e-14 |ddm|= 1.55e-14 + CPU time for cycle= 2642 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058747 +cycle= 2643 E= -74.7967183916789 delta_E= 0 |g|= 3.23e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2643 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.04629e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058757 +cycle= 2644 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.81e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2644 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2645 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.75e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2645 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14151e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2646 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.44e-14 |ddm|= 8.99e-15 + CPU time for cycle= 2646 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2647 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.59e-14 |ddm|= 1.78e-15 + CPU time for cycle= 2647 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72519e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058747 +cycle= 2648 E= -74.796718391679 delta_E= 0 |g|= 1.41e-14 |ddm|= 7.66e-15 + CPU time for cycle= 2648 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50681e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2649 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.94e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2649 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.5861e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2650 E= -74.796718391679 delta_E= 0 |g|= 3.68e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2650 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11269e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2651 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.06e-14 |ddm|= 7.66e-15 + CPU time for cycle= 2651 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9695e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2652 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.69e-14 |ddm|= 6e-15 + CPU time for cycle= 2652 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.43771e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2653 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.23e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2653 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49287e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2654 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.72e-14 |ddm|= 3.22e-15 + CPU time for cycle= 2654 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.05191e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2655 E= -74.796718391679 delta_E= 0 |g|= 3.95e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2655 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8972e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2656 E= -74.796718391679 delta_E= 0 |g|= 2.2e-14 |ddm|= 4e-15 + CPU time for cycle= 2656 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.14561e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 2657 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.46e-14 |ddm|= 6e-15 + CPU time for cycle= 2657 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33908e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 2658 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.79e-14 |ddm|= 1.47e-14 + CPU time for cycle= 2658 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2659 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.36e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2659 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.57661e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2660 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.93e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2660 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04344e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 2661 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.95e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2661 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15954e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2662 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.97e-14 |ddm|= 9.66e-15 + CPU time for cycle= 2662 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.95823e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2663 E= -74.796718391679 delta_E= 0 |g|= 2.15e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2663 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.77762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2664 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.6e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2664 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61051e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2665 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.15e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2665 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.31534e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2666 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.84e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2666 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.4409e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2667 E= -74.7967183916789 delta_E= 0 |g|= 3.49e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2667 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.98082e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2668 E= -74.7967183916789 delta_E= 0 |g|= 3.59e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2668 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41853e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2669 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.92e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2669 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2670 E= -74.796718391679 delta_E= 0 |g|= 3.69e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2670 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.41209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 2671 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.24e-14 |ddm|= 3.13e-15 + CPU time for cycle= 2671 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.52233e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 2672 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.2e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2672 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.89032e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2673 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.89e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2673 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5206e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2674 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.65e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2674 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4795e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2675 E= -74.796718391679 delta_E= 0 |g|= 4.06e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2675 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80707e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2676 E= -74.796718391679 delta_E= 0 |g|= 4.02e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2676 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1542e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 2677 E= -74.796718391679 delta_E= 0 |g|= 4.31e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2677 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.34918e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 2678 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.9e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2678 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.10839e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2679 E= -74.7967183916789 delta_E= 0 |g|= 3.91e-14 |ddm|= 3.44e-15 + CPU time for cycle= 2679 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75748e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 2680 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.05e-14 |ddm|= 7.77e-15 + CPU time for cycle= 2680 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.03667e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2681 E= -74.796718391679 delta_E= 0 |g|= 3.2e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2681 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73106e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2682 E= -74.796718391679 delta_E= 0 |g|= 2.75e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2682 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.4831e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2683 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.98e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2683 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21855e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 2684 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.3e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2684 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.32201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2685 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.32e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2685 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.84596e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2686 E= -74.796718391679 delta_E= -2.84e-14 |g|= 9.28e-15 |ddm|= 7.11e-15 + CPU time for cycle= 2686 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.36665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 2687 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.33e-14 |ddm|= 7.66e-15 + CPU time for cycle= 2687 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.07829e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2688 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.22e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2688 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.9425e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2689 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.53e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2689 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.37544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2690 E= -74.796718391679 delta_E= 0 |g|= 2.5e-14 |ddm|= 3.22e-15 + CPU time for cycle= 2690 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.44292e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2691 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.83e-14 |ddm|= 6.55e-15 + CPU time for cycle= 2691 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2692 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 5.09e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2692 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.20179e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2693 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.56e-14 |ddm|= 4e-15 + CPU time for cycle= 2693 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=2.56791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2694 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.07e-14 |ddm|= 2.78e-15 + CPU time for cycle= 2694 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01097e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 2695 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.65e-14 |ddm|= 1.33e-14 + CPU time for cycle= 2695 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2696 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.96e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2696 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74939e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2697 E= -74.796718391679 delta_E= 0 |g|= 2.57e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2697 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93986e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081338 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 2698 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.7e-14 |ddm|= 1.31e-14 + CPU time for cycle= 2698 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6658e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2699 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.96e-14 |ddm|= 1.42e-14 + CPU time for cycle= 2699 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2700 E= -74.796718391679 delta_E= 0 |g|= 4.44e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2700 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72689e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2701 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.25e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2701 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00811e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 2702 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.2e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2702 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.23433e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2703 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.78e-14 |ddm|= 4e-15 + CPU time for cycle= 2703 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.16108e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2704 E= -74.796718391679 delta_E= 0 |g|= 3.64e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2704 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0021e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2705 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.33e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2705 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2706 E= -74.796718391679 delta_E= 0 |g|= 1.32e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2706 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89734e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2707 E= -74.796718391679 delta_E= 0 |g|= 3.31e-14 |ddm|= 1.31e-14 + CPU time for cycle= 2707 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01635e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 2708 E= -74.796718391679 delta_E= 0 |g|= 3.38e-14 |ddm|= 4e-15 + CPU time for cycle= 2708 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.27645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 2709 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.09e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2709 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65274e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2710 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.52e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2710 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80794e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2711 E= -74.796718391679 delta_E= 0 |g|= 3.79e-14 |ddm|= 1.27e-14 + CPU time for cycle= 2711 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.8524e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2712 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.25e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2712 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2713 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.07e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2713 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2714 E= -74.796718391679 delta_E= 0 |g|= 3.31e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2714 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9687e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2715 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.31e-14 |ddm|= 6e-15 + CPU time for cycle= 2715 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61903e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2716 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.42e-14 |ddm|= 7.77e-15 + CPU time for cycle= 2716 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96672e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2717 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.54e-14 |ddm|= 2e-15 + CPU time for cycle= 2717 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.3431e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2718 E= -74.7967183916789 delta_E= 0 |g|= 2.92e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2718 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07783e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2719 E= -74.7967183916789 delta_E= 0 |g|= 2.31e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2719 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40999e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2720 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.17e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2720 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2721 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.56e-14 |ddm|= 1.08e-14 + CPU time for cycle= 2721 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27999e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2722 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.74e-14 |ddm|= 1.31e-14 + CPU time for cycle= 2722 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01088e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2723 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.03e-14 |ddm|= 6.55e-15 + CPU time for cycle= 2723 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2724 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.91e-14 |ddm|= 1.35e-14 + CPU time for cycle= 2724 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79093e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2725 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.55e-14 |ddm|= 1.31e-14 + CPU time for cycle= 2725 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77352e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2726 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.67e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2726 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07224e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2727 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.26e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2727 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.73025e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2728 E= -74.796718391679 delta_E= 0 |g|= 1.78e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2728 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.417e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2729 E= -74.796718391679 delta_E= 0 |g|= 5.76e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2729 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.98824e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2730 E= -74.796718391679 delta_E= 0 |g|= 4.13e-14 |ddm|= 3.22e-15 + CPU time for cycle= 2730 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.30379e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2731 E= -74.796718391679 delta_E= 0 |g|= 5.07e-14 |ddm|= 1.42e-14 + CPU time for cycle= 2731 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.8963e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2732 E= -74.796718391679 delta_E= 0 |g|= 4.79e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2732 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.58973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2733 E= -74.796718391679 delta_E= 0 |g|= 3.79e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2733 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.38742e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2734 E= -74.796718391679 delta_E= 0 |g|= 5.23e-14 |ddm|= 1.51e-14 + CPU time for cycle= 2734 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.12859e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2735 E= -74.796718391679 delta_E= 0 |g|= 5.22e-14 |ddm|= 5.88e-15 + CPU time for cycle= 2735 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.98369e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773762 Ecoul = 28.3799299260587 +cycle= 2736 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.66e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2736 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17432e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2737 E= -74.7967183916789 delta_E= 0 |g|= 2.79e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2737 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.29473e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 2738 E= -74.796718391679 delta_E= -7.11e-14 |g|= 4.52e-14 |ddm|= 2.97e-15 + CPU time for cycle= 2738 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.54118e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2739 E= -74.796718391679 delta_E= 4.26e-14 |g|= 2.71e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2739 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.58964e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2740 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.5e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2740 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.06271e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2741 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.96e-14 |ddm|= 1.15e-14 + CPU time for cycle= 2741 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.33395e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 2742 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.69e-14 |ddm|= 3e-15 + CPU time for cycle= 2742 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.09007e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2743 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.07e-14 |ddm|= 2.33e-15 + CPU time for cycle= 2743 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.04036e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2744 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.96e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2744 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.6219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2745 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.7e-14 |ddm|= 6.99e-15 + CPU time for cycle= 2745 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.28413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2746 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.98e-14 |ddm|= 7.88e-15 + CPU time for cycle= 2746 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.06118e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 2747 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.24e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2747 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.33141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2748 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.83e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2748 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.92831e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2749 E= -74.796718391679 delta_E= 0 |g|= 1.85e-14 |ddm|= 6.44e-15 + CPU time for cycle= 2749 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00946e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605874 +cycle= 2750 E= -74.796718391679 delta_E= -5.68e-14 |g|= 1.56e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2750 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53256e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2751 E= -74.796718391679 delta_E= 5.68e-14 |g|= 3.36e-14 |ddm|= 1.05e-14 + CPU time for cycle= 2751 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.74468e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2752 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.56e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2752 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00156e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2753 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.51e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2753 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2754 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.15e-14 |ddm|= 2.11e-15 + CPU time for cycle= 2754 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33902e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2755 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.63e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2755 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52902e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2756 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.67e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2756 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.56816e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2757 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.05e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2757 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11172e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 2758 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.77e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2758 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43174e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2759 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.46e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2759 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.90699e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 2760 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.01e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2760 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98644e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2761 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.83e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2761 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79007e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2762 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.2e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2762 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24881e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2763 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.06e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2763 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.38043e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2764 E= -74.7967183916789 delta_E= 0 |g|= 2.44e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2764 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2765 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.67e-14 |ddm|= 1.98e-15 + CPU time for cycle= 2765 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.63867e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2766 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.6e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2766 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.06177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2767 E= -74.796718391679 delta_E= 0 |g|= 3.36e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2767 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97663e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2768 E= -74.796718391679 delta_E= 0 |g|= 2.26e-14 |ddm|= 2.26e-15 + CPU time for cycle= 2768 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80652e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2769 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.67e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2769 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71764e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058757 +cycle= 2770 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.03e-14 |ddm|= 1.33e-14 + CPU time for cycle= 2770 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50676e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2771 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.1e-14 |ddm|= 2.44e-15 + CPU time for cycle= 2771 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9559e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2772 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.09e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2772 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058754 +cycle= 2773 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 1.91e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2773 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.26692e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2774 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.15e-14 |ddm|= 6e-15 + CPU time for cycle= 2774 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2775 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.44e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2775 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2776 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.16e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2776 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.75844e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058747 +cycle= 2777 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.47e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2777 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18739e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 2778 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.4e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2778 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11398e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2779 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.22e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2779 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2780 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.98e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2780 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49777e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2781 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.72e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2781 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.15187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2782 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.78e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2782 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.16076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 2783 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.89e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2783 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2784 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.68e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2784 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.75648e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 2785 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.8e-14 |ddm|= 9.99e-15 + CPU time for cycle= 2785 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.44691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2786 E= -74.796718391679 delta_E= 0 |g|= 2.59e-14 |ddm|= 2.41e-15 + CPU time for cycle= 2786 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60553e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2787 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.71e-14 |ddm|= 5.22e-15 + CPU time for cycle= 2787 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.90785e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2788 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.6e-14 |ddm|= 1.03e-14 + CPU time for cycle= 2788 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27478e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2789 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.2e-14 |ddm|= 1.22e-14 + CPU time for cycle= 2789 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.579e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2790 E= -74.7967183916789 delta_E= 0 |g|= 2.67e-14 |ddm|= 7.77e-15 + CPU time for cycle= 2790 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2791 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.7e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2791 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.98417e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2792 E= -74.796718391679 delta_E= 0 |g|= 1.99e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2792 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.75647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2793 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.03e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2793 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.00766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2794 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.53e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2794 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83851e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2795 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.52e-14 |ddm|= 1.98e-14 + CPU time for cycle= 2795 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05341e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2796 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.93e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2796 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22975e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2797 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.24e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2797 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11354e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2798 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.97e-14 |ddm|= 6.44e-15 + CPU time for cycle= 2798 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61105e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2799 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.51e-14 |ddm|= 2.21e-15 + CPU time for cycle= 2799 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.74718e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605871 +cycle= 2800 E= -74.796718391679 delta_E= -4.26e-14 |g|= 5.25e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2800 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.54285e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 2801 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.25e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2801 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43809e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2802 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.83e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2802 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.04826e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2803 E= -74.796718391679 delta_E= 0 |g|= 3.94e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2803 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59766e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2804 E= -74.796718391679 delta_E= 0 |g|= 2.44e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2804 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.40113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 2805 E= -74.796718391679 delta_E= 0 |g|= 2.63e-14 |ddm|= 3e-15 + CPU time for cycle= 2805 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70983e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2806 E= -74.796718391679 delta_E= 0 |g|= 3.34e-14 |ddm|= 8.22e-15 + CPU time for cycle= 2806 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27994e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2807 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.19e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2807 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.84905e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 2808 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.1e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2808 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17964e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 2809 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.4e-14 |ddm|= 1.02e-14 + CPU time for cycle= 2809 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2810 E= -74.7967183916789 delta_E= 0 |g|= 3.25e-14 |ddm|= 3.71e-15 + CPU time for cycle= 2810 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.3391e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2811 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.98e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2811 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2812 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.85e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2812 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.77342e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2813 E= -74.796718391679 delta_E= 0 |g|= 4.29e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2813 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.36712e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 2814 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.16e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2814 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21269e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2815 E= -74.796718391679 delta_E= 0 |g|= 2.6e-14 |ddm|= 7.44e-15 + CPU time for cycle= 2815 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93227e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2816 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.84e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2816 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.08522e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2817 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.72e-14 |ddm|= 4e-15 + CPU time for cycle= 2817 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02447e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2818 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.01e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2818 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.53347e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2819 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.22e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2819 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.66006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2820 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.3e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2820 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.95516e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 2821 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.37e-14 |ddm|= 6.55e-15 + CPU time for cycle= 2821 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.50953e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 2822 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.96e-14 |ddm|= 1.71e-14 + CPU time for cycle= 2822 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.41076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2823 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.61e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2823 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.29833e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2824 E= -74.796718391679 delta_E= 0 |g|= 2.64e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2824 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.87817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2825 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.55e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2825 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.49004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2826 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.82e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2826 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23089e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 2827 E= -74.796718391679 delta_E= 0 |g|= 3.63e-14 |ddm|= 8.99e-15 + CPU time for cycle= 2827 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.54069e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2828 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.98e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2828 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.29707e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2829 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.56e-14 |ddm|= 2e-15 + CPU time for cycle= 2829 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7906e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058725 +cycle= 2830 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.68e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2830 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30765e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058725 +cycle= 2831 E= -74.796718391679 delta_E= 0 |g|= 4.84e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2831 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22788e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2832 E= -74.796718391679 delta_E= 4.26e-14 |g|= 3.04e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2832 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.24857e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605871 +cycle= 2833 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.57e-14 |ddm|= 6.55e-15 + CPU time for cycle= 2833 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96802e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2834 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.08e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2834 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.68618e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 2835 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.66e-14 |ddm|= 2.12e-15 + CPU time for cycle= 2835 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.25743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2836 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.58e-14 |ddm|= 1.75e-14 + CPU time for cycle= 2836 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058736 +cycle= 2837 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.46e-14 |ddm|= 1.01e-14 + CPU time for cycle= 2837 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75327e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2838 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.01e-14 |ddm|= 2.9e-15 + CPU time for cycle= 2838 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74584e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2839 E= -74.796718391679 delta_E= 0 |g|= 2.65e-14 |ddm|= 1.27e-14 + CPU time for cycle= 2839 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.23417e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 2840 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.5e-14 |ddm|= 1.18e-14 + CPU time for cycle= 2840 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.27398e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 2841 E= -74.796718391679 delta_E= 0 |g|= 2.24e-14 |ddm|= 1.18e-14 + CPU time for cycle= 2841 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24823e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2842 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.16e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2842 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.98917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2843 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.82e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2843 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.87809e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2844 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.66e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2844 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.34442e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2845 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.28e-14 |ddm|= 7.22e-15 + CPU time for cycle= 2845 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2846 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.59e-14 |ddm|= 5e-15 + CPU time for cycle= 2846 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2847 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.97e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2847 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24612e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 2848 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.78e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2848 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42059e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2849 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.17e-14 |ddm|= 2.58e-15 + CPU time for cycle= 2849 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3339e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2850 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.8e-14 |ddm|= 2.57e-15 + CPU time for cycle= 2850 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.35322e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058765 +cycle= 2851 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.16e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2851 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.37769e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 2852 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.61e-14 |ddm|= 5e-15 + CPU time for cycle= 2852 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.15591e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2853 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.32e-14 |ddm|= 1.8e-14 + CPU time for cycle= 2853 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.86907e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2854 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.99e-14 |ddm|= 6.77e-15 + CPU time for cycle= 2854 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60078e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2855 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.14e-14 |ddm|= 1.31e-14 + CPU time for cycle= 2855 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.39525e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2856 E= -74.7967183916789 delta_E= 0 |g|= 2.93e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2856 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95424e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 2857 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.32e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2857 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72467e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2858 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.71e-14 |ddm|= 3.55e-15 + CPU time for cycle= 2858 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90842e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2859 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.58e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2859 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93379e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605876 +cycle= 2860 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.71e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2860 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.22195e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2861 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.68e-14 |ddm|= 1.82e-15 + CPU time for cycle= 2861 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93473e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2862 E= -74.7967183916789 delta_E= 0 |g|= 3.2e-14 |ddm|= 4e-15 + CPU time for cycle= 2862 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68435e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2863 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.32e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2863 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.10389e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2864 E= -74.796718391679 delta_E= 0 |g|= 2.6e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2864 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.25746e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2865 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.84e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2865 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52008e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 2866 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.83e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2866 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27525e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2867 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.48e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2867 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.30996e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2868 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.8e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2868 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.28572e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2869 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.59e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2869 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.55116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2870 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.97e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2870 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.56844e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2871 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.18e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2871 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.97275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2872 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.23e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2872 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2873 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.99e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2873 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.1412e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2874 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.11e-14 |ddm|= 1.51e-14 + CPU time for cycle= 2874 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605871 +cycle= 2875 E= -74.7967183916789 delta_E= 0 |g|= 3.4e-14 |ddm|= 1.01e-14 + CPU time for cycle= 2875 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.01605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2876 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.22e-14 |ddm|= 4.6e-15 + CPU time for cycle= 2876 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.94461e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2877 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.61e-14 |ddm|= 1.78e-15 + CPU time for cycle= 2877 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.76653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2878 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.67e-14 |ddm|= 3.89e-15 + CPU time for cycle= 2878 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11671e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2879 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.11e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2879 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.10385e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2880 E= -74.7967183916789 delta_E= 0 |g|= 2.81e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2880 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79652e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 2881 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.28e-14 |ddm|= 7.55e-15 + CPU time for cycle= 2881 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.03223e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2882 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.43e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2882 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41318e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2883 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.09e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2883 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605877 +cycle= 2884 E= -74.796718391679 delta_E= 0 |g|= 4.38e-14 |ddm|= 1.22e-14 + CPU time for cycle= 2884 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39978e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2885 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.47e-14 |ddm|= 1.48e-14 + CPU time for cycle= 2885 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.70638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2886 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.61e-14 |ddm|= 7.33e-15 + CPU time for cycle= 2886 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.22972e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2887 E= -74.796718391679 delta_E= 0 |g|= 4.19e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2887 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2888 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.18e-14 |ddm|= 2.89e-15 + CPU time for cycle= 2888 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83008e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2889 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.36e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2889 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21974e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 2890 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.77e-14 |ddm|= 1.18e-14 + CPU time for cycle= 2890 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90559e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 2891 E= -74.7967183916789 delta_E= 0 |g|= 4.59e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2891 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23131e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2892 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.07e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2892 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.69907e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2893 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.6e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2893 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9193e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058733 +cycle= 2894 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.42e-14 |ddm|= 1.09e-14 + CPU time for cycle= 2894 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.86096e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2895 E= -74.796718391679 delta_E= -7.11e-14 |g|= 3.55e-14 |ddm|= 1.35e-14 + CPU time for cycle= 2895 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92721e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2896 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.04e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2896 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2897 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.12e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2897 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.73155e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 2898 E= -74.796718391679 delta_E= 0 |g|= 4.96e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2898 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2899 E= -74.796718391679 delta_E= 0 |g|= 3.7e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2899 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.7843e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2900 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.04e-14 |ddm|= 1.52e-15 + CPU time for cycle= 2900 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.84284e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2901 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.08e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2901 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11577e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2902 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.61e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2902 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.38722e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2903 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.7e-14 |ddm|= 4.22e-15 + CPU time for cycle= 2903 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52424e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2904 E= -74.7967183916789 delta_E= 0 |g|= 4.87e-14 |ddm|= 5.55e-15 + CPU time for cycle= 2904 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.56751e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2905 E= -74.7967183916789 delta_E= 0 |g|= 3.88e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2905 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68085e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2906 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.65e-14 |ddm|= 3.5e-15 + CPU time for cycle= 2906 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55859e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 2907 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.34e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2907 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.02582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058704 +cycle= 2908 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.32e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2908 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2909 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.01e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2909 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2910 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.38e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2910 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85518e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2911 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.98e-14 |ddm|= 8.44e-15 + CPU time for cycle= 2911 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.94371e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 2912 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.98e-14 |ddm|= 4.88e-15 + CPU time for cycle= 2912 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.25304e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2913 E= -74.796718391679 delta_E= 0 |g|= 3.3e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2913 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.77855e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058747 +cycle= 2914 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.7e-14 |ddm|= 1.24e-14 + CPU time for cycle= 2914 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.09035e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2915 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.42e-14 |ddm|= 3.65e-15 + CPU time for cycle= 2915 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18066e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058747 +cycle= 2916 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.09e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2916 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78277e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2917 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.19e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2917 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.19639e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 2918 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.2e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2918 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92881e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2919 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.59e-14 |ddm|= 9.88e-15 + CPU time for cycle= 2919 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8966e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2920 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.94e-14 |ddm|= 2.66e-15 + CPU time for cycle= 2920 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.55168e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 2921 E= -74.7967183916789 delta_E= 0 |g|= 3.64e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2921 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.45791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 2922 E= -74.7967183916789 delta_E= 0 |g|= 2.9e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2922 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.88937e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2923 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.84e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2923 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71978e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 2924 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.98e-14 |ddm|= 2.26e-15 + CPU time for cycle= 2924 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.66844e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 2925 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.98e-14 |ddm|= 1.02e-14 + CPU time for cycle= 2925 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2926 E= -74.7967183916789 delta_E= 0 |g|= 4.21e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2926 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 2927 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.45e-14 |ddm|= 1.95e-14 + CPU time for cycle= 2927 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65538e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 2928 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.19e-14 |ddm|= 5.22e-15 + CPU time for cycle= 2928 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25048e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2929 E= -74.7967183916789 delta_E= 0 |g|= 1.57e-14 |ddm|= 1.47e-14 + CPU time for cycle= 2929 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.47185e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 2930 E= -74.7967183916789 delta_E= 0 |g|= 4e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2930 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05611e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 2931 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.18e-14 |ddm|= 3.12e-15 + CPU time for cycle= 2931 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.7655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2932 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.46e-14 |ddm|= 1.33e-14 + CPU time for cycle= 2932 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72358e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 2933 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.51e-14 |ddm|= 2.22e-15 + CPU time for cycle= 2933 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.13627e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2934 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.09e-14 |ddm|= 6.55e-15 + CPU time for cycle= 2934 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2935 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.15e-14 |ddm|= 1.33e-14 + CPU time for cycle= 2935 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69062e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2936 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.64e-14 |ddm|= 1.89e-14 + CPU time for cycle= 2936 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2937 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.49e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2937 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65489e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2938 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.8e-14 |ddm|= 1.73e-15 + CPU time for cycle= 2938 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92262e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 2939 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.05e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2939 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.34039e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177376 Ecoul = 28.379929926058715 +cycle= 2940 E= -74.7967183916789 delta_E= 7.11e-14 |g|= 2.94e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2940 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 2941 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.71e-14 |ddm|= 3.22e-15 + CPU time for cycle= 2941 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.68041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2942 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.8e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2942 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96152e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2943 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.14e-14 |ddm|= 9.1e-15 + CPU time for cycle= 2943 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.13665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2944 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.01e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2944 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.5338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2945 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3e-14 |ddm|= 1.22e-14 + CPU time for cycle= 2945 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81477e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2946 E= -74.796718391679 delta_E= 0 |g|= 3.37e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2946 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73847e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 2947 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.54e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2947 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.09743e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 2948 E= -74.7967183916789 delta_E= 0 |g|= 3.43e-14 |ddm|= 2.6e-15 + CPU time for cycle= 2948 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05486e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2949 E= -74.7967183916789 delta_E= 0 |g|= 4.69e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2949 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95352e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 2950 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.08e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2950 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.89911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 2951 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.38e-14 |ddm|= 9.77e-15 + CPU time for cycle= 2951 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.3726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2952 E= -74.796718391679 delta_E= 4.26e-14 |g|= 3.6e-14 |ddm|= 6e-15 + CPU time for cycle= 2952 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2953 E= -74.796718391679 delta_E= 0 |g|= 4.31e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2953 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32979e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2954 E= -74.796718391679 delta_E= 0 |g|= 2.47e-14 |ddm|= 9.33e-15 + CPU time for cycle= 2954 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.31206e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2955 E= -74.796718391679 delta_E= 0 |g|= 6.51e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2955 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.27715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 2956 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.25e-14 |ddm|= 6.66e-15 + CPU time for cycle= 2956 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01815e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2957 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.17e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2957 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 2958 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.63e-14 |ddm|= 6.11e-15 + CPU time for cycle= 2958 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44189e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2959 E= -74.796718391679 delta_E= 0 |g|= 3.33e-14 |ddm|= 3.72e-15 + CPU time for cycle= 2959 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.38168e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 2960 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.49e-14 |ddm|= 1.75e-14 + CPU time for cycle= 2960 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.75445e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 2961 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.48e-14 |ddm|= 1.6e-14 + CPU time for cycle= 2961 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47811e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 2962 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.7e-14 |ddm|= 1.04e-14 + CPU time for cycle= 2962 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.5628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2963 E= -74.796718391679 delta_E= 0 |g|= 3.74e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2963 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.37771e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 2964 E= -74.796718391679 delta_E= 0 |g|= 4.52e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2964 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65528e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2965 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.99e-14 |ddm|= 3.44e-15 + CPU time for cycle= 2965 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50898e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2966 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.53e-14 |ddm|= 3.33e-15 + CPU time for cycle= 2966 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.96163e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2967 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.11e-14 |ddm|= 6.22e-15 + CPU time for cycle= 2967 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82684e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 2968 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.62e-14 |ddm|= 8.66e-15 + CPU time for cycle= 2968 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.60275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 2969 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.5e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2969 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 2970 E= -74.796718391679 delta_E= 0 |g|= 3.84e-14 |ddm|= 4.66e-15 + CPU time for cycle= 2970 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.89554e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 2971 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.79e-14 |ddm|= 1.9e-15 + CPU time for cycle= 2971 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68069e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2972 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.05e-14 |ddm|= 3.22e-15 + CPU time for cycle= 2972 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.83733e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2973 E= -74.796718391679 delta_E= 0 |g|= 3.37e-14 |ddm|= 4.44e-15 + CPU time for cycle= 2973 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 2974 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.61e-14 |ddm|= 6e-15 + CPU time for cycle= 2974 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.41868e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2975 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.61e-14 |ddm|= 5.33e-15 + CPU time for cycle= 2975 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.7959e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 2976 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.72e-14 |ddm|= 1.62e-14 + CPU time for cycle= 2976 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.80894e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2977 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.47e-14 |ddm|= 5.97e-15 + CPU time for cycle= 2977 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81929e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2978 E= -74.796718391679 delta_E= 0 |g|= 5.01e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2978 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.52187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2979 E= -74.796718391679 delta_E= 0 |g|= 2.21e-14 |ddm|= 7.11e-15 + CPU time for cycle= 2979 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 2980 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.52e-14 |ddm|= 1.13e-14 + CPU time for cycle= 2980 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605871 +cycle= 2981 E= -74.7967183916789 delta_E= 0 |g|= 3.63e-14 |ddm|= 9.55e-15 + CPU time for cycle= 2981 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25172e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058725 +cycle= 2982 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.73e-14 |ddm|= 2.51e-15 + CPU time for cycle= 2982 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.04093e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 2983 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.96e-14 |ddm|= 2.38e-15 + CPU time for cycle= 2983 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.28458e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2984 E= -74.796718391679 delta_E= 0 |g|= 3.77e-14 |ddm|= 5.11e-15 + CPU time for cycle= 2984 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98923e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 2985 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.65e-14 |ddm|= 7.99e-15 + CPU time for cycle= 2985 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.67438e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2986 E= -74.7967183916789 delta_E= 0 |g|= 4.64e-14 |ddm|= 1.24e-14 + CPU time for cycle= 2986 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33667e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 2987 E= -74.7967183916789 delta_E= 0 |g|= 2.56e-14 |ddm|= 5.77e-15 + CPU time for cycle= 2987 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.35852e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2988 E= -74.7967183916789 delta_E= 0 |g|= 3.25e-14 |ddm|= 5.22e-15 + CPU time for cycle= 2988 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74651e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 2989 E= -74.7967183916789 delta_E= 0 |g|= 3.33e-14 |ddm|= 5.66e-15 + CPU time for cycle= 2989 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99703e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058733 +cycle= 2990 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.83e-14 |ddm|= 6.33e-15 + CPU time for cycle= 2990 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.25322e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 2991 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.9e-14 |ddm|= 1.47e-14 + CPU time for cycle= 2991 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.27388e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 2992 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.7e-14 |ddm|= 5.44e-15 + CPU time for cycle= 2992 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59636e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 2993 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.27e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2993 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75253e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 2994 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.93e-14 |ddm|= 2.77e-15 + CPU time for cycle= 2994 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.84362e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 2995 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.94e-14 |ddm|= 3.77e-15 + CPU time for cycle= 2995 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.06113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 2996 E= -74.796718391679 delta_E= 0 |g|= 2.84e-14 |ddm|= 2.78e-15 + CPU time for cycle= 2996 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45118e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773762 Ecoul = 28.3799299260587 +cycle= 2997 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.5e-14 |ddm|= 3.11e-15 + CPU time for cycle= 2997 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79525e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605873 +cycle= 2998 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.58e-14 |ddm|= 5.66e-15 + CPU time for cycle= 2998 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 2999 E= -74.796718391679 delta_E= -8.53e-14 |g|= 1.74e-14 |ddm|= 8.88e-15 + CPU time for cycle= 2999 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72284e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3000 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.68e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3000 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.40843e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 3001 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.34e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3001 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.39217e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3002 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.8e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3002 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058704 +cycle= 3003 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.1e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3003 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3004 E= -74.7967183916789 delta_E= 0 |g|= 5.72e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3004 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48522e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3005 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.58e-14 |ddm|= 6e-15 + CPU time for cycle= 3005 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57308e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3006 E= -74.796718391679 delta_E= 0 |g|= 5.36e-14 |ddm|= 6e-15 + CPU time for cycle= 3006 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.39247e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3007 E= -74.796718391679 delta_E= 0 |g|= 5.39e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3007 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54579e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3008 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.53e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3008 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.70293e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3009 E= -74.7967183916789 delta_E= 0 |g|= 3.37e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3009 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05584e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3010 E= -74.7967183916789 delta_E= 0 |g|= 4.47e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3010 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.51853e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3011 E= -74.7967183916789 delta_E= 0 |g|= 5.37e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3011 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.6314e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3012 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.91e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3012 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3013 E= -74.7967183916789 delta_E= 0 |g|= 3.01e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3013 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.63163e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3014 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.81e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3014 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.66645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3015 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.54e-14 |ddm|= 1.02e-14 + CPU time for cycle= 3015 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.80313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3016 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.46e-14 |ddm|= 1.31e-14 + CPU time for cycle= 3016 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96389e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058704 +cycle= 3017 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.48e-14 |ddm|= 1.2e-14 + CPU time for cycle= 3017 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.89097e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 3018 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.88e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3018 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3019 E= -74.796718391679 delta_E= 0 |g|= 2.43e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3019 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.94314e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3020 E= -74.796718391679 delta_E= 0 |g|= 1.94e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3020 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3021 E= -74.796718391679 delta_E= 0 |g|= 2.58e-14 |ddm|= 2.11e-15 + CPU time for cycle= 3021 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.03496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 3022 E= -74.796718391679 delta_E= 0 |g|= 2.58e-14 |ddm|= 1.82e-14 + CPU time for cycle= 3022 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058765 +cycle= 3023 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.75e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3023 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.20812e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 3024 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.97e-14 |ddm|= 7.88e-15 + CPU time for cycle= 3024 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.73884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605877 +cycle= 3025 E= -74.7967183916789 delta_E= 0 |g|= 1.37e-14 |ddm|= 2.17e-15 + CPU time for cycle= 3025 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18241e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 3026 E= -74.7967183916789 delta_E= 0 |g|= 1.72e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3026 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91506e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3027 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.48e-14 |ddm|= 3.74e-15 + CPU time for cycle= 3027 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3028 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.42e-14 |ddm|= 2.55e-15 + CPU time for cycle= 3028 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12136e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 3029 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.08e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3029 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95831e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 3030 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.94e-14 |ddm|= 4.33e-15 + CPU time for cycle= 3030 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18662e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3031 E= -74.796718391679 delta_E= 0 |g|= 3.72e-14 |ddm|= 1.31e-14 + CPU time for cycle= 3031 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.74727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 3032 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.55e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3032 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52263e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3033 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.18e-14 |ddm|= 1.94e-15 + CPU time for cycle= 3033 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.72267e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3034 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.09e-14 |ddm|= 2.58e-15 + CPU time for cycle= 3034 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.59314e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 3035 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.01e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3035 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01848e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3036 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.72e-14 |ddm|= 2.54e-15 + CPU time for cycle= 3036 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41352e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3037 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.43e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3037 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23831e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3038 E= -74.796718391679 delta_E= 0 |g|= 2.89e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3038 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15633e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3039 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.41e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3039 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98158e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3040 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.68e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3040 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97423e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 3041 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.55e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3041 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.87058e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058765 +cycle= 3042 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.51e-14 |ddm|= 8.22e-15 + CPU time for cycle= 3042 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69835e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058765 +cycle= 3043 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.48e-14 |ddm|= 1.53e-14 + CPU time for cycle= 3043 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.72075e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3044 E= -74.796718391679 delta_E= 0 |g|= 3.25e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3044 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08246e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3045 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.44e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3045 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33859e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3046 E= -74.796718391679 delta_E= 0 |g|= 4.1e-14 |ddm|= 4.11e-15 + CPU time for cycle= 3046 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.83205e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 3047 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.59e-14 |ddm|= 7.44e-15 + CPU time for cycle= 3047 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.77034e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3048 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.38e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3048 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.99748e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3049 E= -74.796718391679 delta_E= 0 |g|= 3.15e-14 |ddm|= 1.2e-14 + CPU time for cycle= 3049 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.7574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3050 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.49e-14 |ddm|= 1.08e-14 + CPU time for cycle= 3050 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.43406e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3051 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.16e-14 |ddm|= 3.57e-15 + CPU time for cycle= 3051 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07874e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3052 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.14e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3052 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.45922e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3053 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.19e-14 |ddm|= 1.31e-14 + CPU time for cycle= 3053 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68371e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3054 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.14e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3054 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92591e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 3055 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.09e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3055 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.69051e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3056 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.12e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3056 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02863e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3057 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.56e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3057 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.31492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3058 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.48e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3058 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.5408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3059 E= -74.796718391679 delta_E= 0 |g|= 3.59e-14 |ddm|= 2.11e-15 + CPU time for cycle= 3059 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11849e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3060 E= -74.796718391679 delta_E= 0 |g|= 3.34e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3060 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.65423e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 3061 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.11e-14 |ddm|= 5.44e-15 + CPU time for cycle= 3061 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92891e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3062 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.59e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3062 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3063 E= -74.796718391679 delta_E= 0 |g|= 3.92e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3063 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.06824e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226062 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3064 E= -74.796718391679 delta_E= 0 |g|= 2.83e-14 |ddm|= 1.83e-14 + CPU time for cycle= 3064 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.13043e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3065 E= -74.796718391679 delta_E= 0 |g|= 4.68e-14 |ddm|= 4.62e-15 + CPU time for cycle= 3065 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00314e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3066 E= -74.796718391679 delta_E= 0 |g|= 2.39e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3066 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.76757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3067 E= -74.796718391679 delta_E= 0 |g|= 4.53e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3067 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.06564e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3068 E= -74.796718391679 delta_E= 0 |g|= 3.13e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3068 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.64183e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3069 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.97e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3069 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.65207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3070 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.37e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3070 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.39484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3071 E= -74.796718391679 delta_E= 0 |g|= 2.4e-14 |ddm|= 1.12e-14 + CPU time for cycle= 3071 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65443e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 3072 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.24e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3072 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.84456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3073 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.3e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3073 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63754e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3074 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.87e-14 |ddm|= 1.69e-14 + CPU time for cycle= 3074 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.25904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3075 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.06e-14 |ddm|= 1.64e-14 + CPU time for cycle= 3075 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93847e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 3076 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.71e-14 |ddm|= 1.29e-14 + CPU time for cycle= 3076 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92783e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3077 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.55e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3077 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30261e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3078 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.82e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3078 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3059e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 3079 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.95e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3079 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95907e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3080 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.69e-14 |ddm|= 7.22e-15 + CPU time for cycle= 3080 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.7614e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3081 E= -74.796718391679 delta_E= 0 |g|= 1.91e-14 |ddm|= 1.18e-14 + CPU time for cycle= 3081 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3082 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.08e-14 |ddm|= 3.85e-15 + CPU time for cycle= 3082 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.68219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3083 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.11e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3083 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 3084 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.48e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3084 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.21254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3085 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.5e-14 |ddm|= 4e-15 + CPU time for cycle= 3085 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87975e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3086 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.08e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3086 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3087 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.18e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3087 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12503e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3088 E= -74.7967183916789 delta_E= 0 |g|= 2.23e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3088 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95484e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3089 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.13e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3089 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3090 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 6.3e-14 |ddm|= 1.23e-14 + CPU time for cycle= 3090 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.38462e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 3091 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.35e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3091 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.29572e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3092 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.69e-14 |ddm|= 2.57e-15 + CPU time for cycle= 3092 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.80687e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3093 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.89e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3093 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.97241e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3094 E= -74.796718391679 delta_E= 0 |g|= 5.17e-14 |ddm|= 4.88e-15 + CPU time for cycle= 3094 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.48196e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3095 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.27e-14 |ddm|= 3.55e-15 + CPU time for cycle= 3095 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058765 +cycle= 3096 E= -74.796718391679 delta_E= 0 |g|= 3.44e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3096 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.85927e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3097 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.58e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3097 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3098 E= -74.796718391679 delta_E= 0 |g|= 4.82e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3098 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3099 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.59e-14 |ddm|= 7.33e-15 + CPU time for cycle= 3099 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3100 E= -74.7967183916789 delta_E= 0 |g|= 4.19e-14 |ddm|= 4.77e-15 + CPU time for cycle= 3100 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.58735e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3101 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.77e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3101 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.34786e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3102 E= -74.7967183916789 delta_E= 0 |g|= 2.99e-14 |ddm|= 6.44e-15 + CPU time for cycle= 3102 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02417e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3103 E= -74.7967183916789 delta_E= 0 |g|= 4.93e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3103 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.86141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 3104 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.12e-14 |ddm|= 2.44e-15 + CPU time for cycle= 3104 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71459e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3105 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.39e-14 |ddm|= 5.44e-15 + CPU time for cycle= 3105 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71993e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 3106 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.96e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3106 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92941e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3107 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.3e-14 |ddm|= 3.07e-15 + CPU time for cycle= 3107 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.38058e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3108 E= -74.796718391679 delta_E= 0 |g|= 2.92e-14 |ddm|= 1.33e-14 + CPU time for cycle= 3108 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74303e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3109 E= -74.796718391679 delta_E= 0 |g|= 3.51e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3109 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55323e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3110 E= -74.796718391679 delta_E= 0 |g|= 3.75e-14 |ddm|= 5.38e-15 + CPU time for cycle= 3110 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92078e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3111 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.98e-14 |ddm|= 1.22e-14 + CPU time for cycle= 3111 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.71592e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 3112 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.37e-14 |ddm|= 1.88e-14 + CPU time for cycle= 3112 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.35807e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3113 E= -74.796718391679 delta_E= 0 |g|= 4.56e-14 |ddm|= 6.77e-15 + CPU time for cycle= 3113 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80588e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 3114 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.23e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3114 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.55436e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 3115 E= -74.796718391679 delta_E= 0 |g|= 4.39e-14 |ddm|= 1.47e-14 + CPU time for cycle= 3115 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70198e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3116 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.54e-14 |ddm|= 1.2e-14 + CPU time for cycle= 3116 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.68032e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3117 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.97e-14 |ddm|= 3.51e-15 + CPU time for cycle= 3117 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50588e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 3118 E= -74.7967183916789 delta_E= 0 |g|= 4.3e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3118 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.2972e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3119 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.4e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3119 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.64388e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3120 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.44e-14 |ddm|= 3.44e-15 + CPU time for cycle= 3120 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18485e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 3121 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.58e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3121 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.71573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605876 +cycle= 3122 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.13e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3122 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.3401e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3123 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.53e-14 |ddm|= 1.08e-14 + CPU time for cycle= 3123 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96778e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3124 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.18e-14 |ddm|= 6e-15 + CPU time for cycle= 3124 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.1737e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3125 E= -74.7967183916789 delta_E= 0 |g|= 1.38e-14 |ddm|= 1.62e-14 + CPU time for cycle= 3125 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.46264e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3126 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.5e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3126 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.96375e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3127 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.7e-14 |ddm|= 3.84e-15 + CPU time for cycle= 3127 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.49267e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3128 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.46e-14 |ddm|= 3.29e-15 + CPU time for cycle= 3128 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.9391e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058704 +cycle= 3129 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.66e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3129 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02066e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 3130 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.51e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3130 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 3131 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.75e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3131 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7705e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3132 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.29e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3132 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68452e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 3133 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.32e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3133 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42444e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3134 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.68e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3134 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82169e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3135 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.78e-14 |ddm|= 5.15e-15 + CPU time for cycle= 3135 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75603e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3136 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.56e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3136 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91728e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3137 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.76e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3137 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70931e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3138 E= -74.796718391679 delta_E= 0 |g|= 2.35e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3138 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.48157e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3139 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.13e-14 |ddm|= 3.26e-15 + CPU time for cycle= 3139 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.218e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3140 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.98e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3140 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04014e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3141 E= -74.796718391679 delta_E= 0 |g|= 3.88e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3141 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0504e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3142 E= -74.796718391679 delta_E= 0 |g|= 4.03e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3142 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.02767e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3143 E= -74.796718391679 delta_E= 0 |g|= 4.05e-14 |ddm|= 2.79e-15 + CPU time for cycle= 3143 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35118e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3144 E= -74.796718391679 delta_E= 0 |g|= 3.18e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3144 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.55728e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3145 E= -74.796718391679 delta_E= 0 |g|= 3.61e-14 |ddm|= 4.84e-15 + CPU time for cycle= 3145 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70594e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3146 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.22e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3146 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.26886e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3147 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.04e-14 |ddm|= 9.44e-15 + CPU time for cycle= 3147 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.25354e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3148 E= -74.796718391679 delta_E= 0 |g|= 4.64e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3148 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.29737e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3149 E= -74.796718391679 delta_E= 0 |g|= 2.6e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3149 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1008e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058765 +cycle= 3150 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.54e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3150 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9264e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3151 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.75e-14 |ddm|= 4e-15 + CPU time for cycle= 3151 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92153e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3152 E= -74.796718391679 delta_E= 0 |g|= 2.24e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3152 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 3153 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.95e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3153 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3154 E= -74.7967183916789 delta_E= 0 |g|= 3.64e-14 |ddm|= 7.77e-15 + CPU time for cycle= 3154 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.29726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3155 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.77e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3155 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.37573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058757 +cycle= 3156 E= -74.796718391679 delta_E= 0 |g|= 3.31e-14 |ddm|= 6.44e-15 + CPU time for cycle= 3156 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0996e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 3157 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.09e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3157 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4099e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 3158 E= -74.7967183916789 delta_E= 0 |g|= 2.16e-14 |ddm|= 5.66e-15 + CPU time for cycle= 3158 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60918e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 3159 E= -74.7967183916789 delta_E= 0 |g|= 2.01e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3159 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.06144e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 3160 E= -74.7967183916789 delta_E= 0 |g|= 4.15e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3160 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55288e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3161 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.38e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3161 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.25416e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3162 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.4e-14 |ddm|= 4.77e-15 + CPU time for cycle= 3162 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.51125e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3163 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.29e-14 |ddm|= 2.09e-14 + CPU time for cycle= 3163 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.88642e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3164 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.39e-14 |ddm|= 1.33e-15 + CPU time for cycle= 3164 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.93602e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 3165 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.51e-14 |ddm|= 1.89e-15 + CPU time for cycle= 3165 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.75536e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 3166 E= -74.7967183916789 delta_E= 0 |g|= 4.5e-14 |ddm|= 2.11e-15 + CPU time for cycle= 3166 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.45121e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3167 E= -74.7967183916789 delta_E= 0 |g|= 2.67e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3167 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.10511e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3168 E= -74.7967183916789 delta_E= 0 |g|= 3.56e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3168 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90581e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3169 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.81e-14 |ddm|= 7.44e-15 + CPU time for cycle= 3169 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62765e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3170 E= -74.796718391679 delta_E= 0 |g|= 2.74e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3170 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058697 +cycle= 3171 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.03e-14 |ddm|= 3.17e-15 + CPU time for cycle= 3171 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.35185e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3172 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.04e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3172 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21877e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3173 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.47e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3173 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.80191e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3174 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.32e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3174 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.77243e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3175 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.32e-14 |ddm|= 1.21e-14 + CPU time for cycle= 3175 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96131e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3176 E= -74.796718391679 delta_E= 0 |g|= 2.45e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3176 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 3177 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.44e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3177 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.83922e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3178 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.71e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3178 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.46483e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3179 E= -74.796718391679 delta_E= 0 |g|= 1.09e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3179 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.29195e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3180 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.08e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3180 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.85113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3181 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.11e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3181 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.88586e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3182 E= -74.796718391679 delta_E= 0 |g|= 2.05e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3182 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.09833e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3183 E= -74.796718391679 delta_E= 0 |g|= 3.25e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3183 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44772e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3184 E= -74.796718391679 delta_E= 0 |g|= 3.09e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3184 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.16337e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3185 E= -74.796718391679 delta_E= 0 |g|= 5.19e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3185 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.62129e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3186 E= -74.796718391679 delta_E= 0 |g|= 3.46e-14 |ddm|= 1.24e-14 + CPU time for cycle= 3186 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48907e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3187 E= -74.796718391679 delta_E= 0 |g|= 5.27e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3187 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.63419e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3188 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.96e-14 |ddm|= 3.55e-15 + CPU time for cycle= 3188 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.71768e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3189 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.71e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3189 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.34763e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3190 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.05e-14 |ddm|= 1.78e-15 + CPU time for cycle= 3190 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01015e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3191 E= -74.796718391679 delta_E= 0 |g|= 2.7e-14 |ddm|= 8.22e-15 + CPU time for cycle= 3191 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46182e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3192 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.51e-14 |ddm|= 1.67e-14 + CPU time for cycle= 3192 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27098e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3193 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.18e-14 |ddm|= 3.55e-15 + CPU time for cycle= 3193 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3194 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.56e-14 |ddm|= 1.22e-14 + CPU time for cycle= 3194 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15494e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3195 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.23e-14 |ddm|= 6.77e-15 + CPU time for cycle= 3195 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9551e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447465 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3196 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.55e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3196 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59245e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3197 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.32e-14 |ddm|= 1.22e-14 + CPU time for cycle= 3197 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3198 E= -74.796718391679 delta_E= 0 |g|= 3.57e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3198 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61504e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058757 +cycle= 3199 E= -74.796718391679 delta_E= 0 |g|= 3.8e-14 |ddm|= 1.51e-14 + CPU time for cycle= 3199 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24977e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 3200 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.48e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3200 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.74451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 3201 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.83e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3201 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26982e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3202 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.2e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3202 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7733e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3203 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.54e-14 |ddm|= 2.19e-15 + CPU time for cycle= 3203 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05525e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058754 +cycle= 3204 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3204 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.546e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3205 E= -74.7967183916789 delta_E= 0 |g|= 3.29e-14 |ddm|= 5.88e-15 + CPU time for cycle= 3205 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54783e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3206 E= -74.7967183916789 delta_E= 0 |g|= 2.13e-14 |ddm|= 3.55e-15 + CPU time for cycle= 3206 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60259e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3207 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.16e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3207 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91142e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3208 E= -74.796718391679 delta_E= 0 |g|= 2.62e-14 |ddm|= 1.51e-14 + CPU time for cycle= 3208 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.16497e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3209 E= -74.796718391679 delta_E= 0 |g|= 4.06e-14 |ddm|= 8.22e-15 + CPU time for cycle= 3209 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.97915e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 3210 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.87e-14 |ddm|= 1.24e-14 + CPU time for cycle= 3210 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42305e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 3211 E= -74.7967183916789 delta_E= 0 |g|= 4.45e-14 |ddm|= 1.47e-14 + CPU time for cycle= 3211 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30841e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3212 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.47e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3212 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.39841e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3213 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.44e-14 |ddm|= 1.27e-14 + CPU time for cycle= 3213 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97441e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3214 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.03e-14 |ddm|= 1.47e-14 + CPU time for cycle= 3214 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50508e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3215 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.06e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3215 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88283e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3216 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.84e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3216 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47843e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3217 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.55e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3217 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90837e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3218 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.66e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3218 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.76587e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3219 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.18e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3219 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50861e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3220 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.07e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3220 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58392e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3221 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.74e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3221 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.28689e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3222 E= -74.796718391679 delta_E= 0 |g|= 3.86e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3222 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49589e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3223 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.89e-14 |ddm|= 6.55e-15 + CPU time for cycle= 3223 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.6426e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3224 E= -74.796718391679 delta_E= 0 |g|= 4.39e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3224 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.21474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3225 E= -74.796718391679 delta_E= 0 |g|= 3.7e-14 |ddm|= 5.66e-15 + CPU time for cycle= 3225 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.35655e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3226 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.62e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3226 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.76599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 3227 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.57e-14 |ddm|= 1.51e-14 + CPU time for cycle= 3227 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.86116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3228 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.21e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3228 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31343e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3229 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.89e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3229 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.52365e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3230 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.21e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3230 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24889e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3231 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.74e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3231 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3232 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.74e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3232 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.09773e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3233 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.45e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3233 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.56063e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 3234 E= -74.796718391679 delta_E= 0 |g|= 5.15e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3234 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.26578e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3235 E= -74.796718391679 delta_E= 0 |g|= 5.19e-14 |ddm|= 1.03e-14 + CPU time for cycle= 3235 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42811e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3236 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.81e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3236 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.13657e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3237 E= -74.7967183916789 delta_E= 0 |g|= 4.29e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3237 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.84895e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3238 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.14e-14 |ddm|= 2e-15 + CPU time for cycle= 3238 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.59324e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3239 E= -74.796718391679 delta_E= 0 |g|= 3.13e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3239 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.7172e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3240 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.32e-14 |ddm|= 1.55e-14 + CPU time for cycle= 3240 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.53393e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 3241 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.98e-14 |ddm|= 7.44e-15 + CPU time for cycle= 3241 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.20584e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3242 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.69e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3242 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.45118e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3243 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.76e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3243 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.39935e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3244 E= -74.796718391679 delta_E= 0 |g|= 3.18e-14 |ddm|= 1.71e-14 + CPU time for cycle= 3244 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59969e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3245 E= -74.796718391679 delta_E= 0 |g|= 5.62e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3245 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.03523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3246 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.23e-14 |ddm|= 6.7e-15 + CPU time for cycle= 3246 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48229e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3247 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.18e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3247 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35566e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3248 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.04e-14 |ddm|= 5.88e-15 + CPU time for cycle= 3248 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.42592e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3249 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.92e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3249 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12106e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3250 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.28e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3250 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.67903e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3251 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.77e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3251 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 3252 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.59e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3252 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.81998e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058757 +cycle= 3253 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.01e-14 |ddm|= 1.89e-14 + CPU time for cycle= 3253 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64995e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3254 E= -74.796718391679 delta_E= 0 |g|= 3.87e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3254 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17944e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 3255 E= -74.796718391679 delta_E= 0 |g|= 2.19e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3255 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05088e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 3256 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.94e-14 |ddm|= 7.44e-15 + CPU time for cycle= 3256 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 3257 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.56e-14 |ddm|= 7.44e-15 + CPU time for cycle= 3257 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35152e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3258 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.19e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3258 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95543e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3259 E= -74.796718391679 delta_E= 0 |g|= 4.05e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3259 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79306e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3260 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.44e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3260 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73433e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 3261 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.18e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3261 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.67647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3262 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.2e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3262 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5829e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3263 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 1.86e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3263 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09229e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 3264 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.69e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3264 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22034e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3265 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.42e-14 |ddm|= 1.02e-14 + CPU time for cycle= 3265 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09348e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3266 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.88e-14 |ddm|= 3.23e-15 + CPU time for cycle= 3266 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07875e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3267 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.31e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3267 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3268 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.08e-14 |ddm|= 3.57e-15 + CPU time for cycle= 3268 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83279e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 3269 E= -74.796718391679 delta_E= 0 |g|= 2.93e-14 |ddm|= 2.33e-15 + CPU time for cycle= 3269 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.23974e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 3270 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 1.98e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3270 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.91323e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605874 +cycle= 3271 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.84e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3271 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65777e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3272 E= -74.7967183916789 delta_E= -2.84e-14 |g|= 3.73e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3272 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73404e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3273 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.74e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3273 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59745e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3274 E= -74.796718391679 delta_E= 0 |g|= 3.03e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3274 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.29963e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3275 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.69e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3275 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.67494e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3276 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.9e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3276 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.96005e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3277 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.75e-14 |ddm|= 7.44e-15 + CPU time for cycle= 3277 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.34248e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3278 E= -74.796718391679 delta_E= 0 |g|= 1.7e-14 |ddm|= 2.33e-15 + CPU time for cycle= 3278 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7243e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 3279 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.98e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3279 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.75746e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3280 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.02e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3280 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3281 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.51e-14 |ddm|= 1.38e-14 + CPU time for cycle= 3281 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.81451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 3282 E= -74.796718391679 delta_E= 0 |g|= 4.27e-14 |ddm|= 1.92e-15 + CPU time for cycle= 3282 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58193e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3283 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.39e-14 |ddm|= 7.66e-15 + CPU time for cycle= 3283 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.09547e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 3284 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.27e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3284 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.2495e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3285 E= -74.796718391679 delta_E= 0 |g|= 3.56e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3285 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.94659e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3286 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.02e-14 |ddm|= 6e-15 + CPU time for cycle= 3286 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.36381e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3287 E= -74.7967183916789 delta_E= 0 |g|= 3.37e-14 |ddm|= 5.88e-15 + CPU time for cycle= 3287 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.45382e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 3288 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.31e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3288 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79418e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3289 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.13e-14 |ddm|= 3e-15 + CPU time for cycle= 3289 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18937e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3290 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.03e-14 |ddm|= 6.77e-15 + CPU time for cycle= 3290 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.68875e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3291 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.42e-14 |ddm|= 5.44e-15 + CPU time for cycle= 3291 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.68893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3292 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.9e-14 |ddm|= 4.88e-15 + CPU time for cycle= 3292 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.99631e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3293 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.43e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3293 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.8964e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3294 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.55e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3294 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.31956e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3295 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.59e-14 |ddm|= 2.01e-15 + CPU time for cycle= 3295 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.73808e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3296 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.02e-14 |ddm|= 3.22e-15 + CPU time for cycle= 3296 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.15273e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 3297 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.58e-14 |ddm|= 7.22e-15 + CPU time for cycle= 3297 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.08535e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3298 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.34e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3298 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.15292e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 3299 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.63e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3299 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.26027e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3300 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.06e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3300 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.55895e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 3301 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.68e-14 |ddm|= 2e-15 + CPU time for cycle= 3301 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.83895e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3302 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.42e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3302 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11829e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3303 E= -74.796718391679 delta_E= 0 |g|= 3.77e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3303 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 3304 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.61e-14 |ddm|= 2.44e-15 + CPU time for cycle= 3304 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05268e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3305 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.2e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3305 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.63254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3306 E= -74.796718391679 delta_E= 0 |g|= 2.92e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3306 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43854e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3307 E= -74.796718391679 delta_E= 0 |g|= 2.42e-14 |ddm|= 4.88e-15 + CPU time for cycle= 3307 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93548e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3308 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.96e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3308 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25213e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3309 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.31e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3309 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.47859e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3310 E= -74.7967183916789 delta_E= 0 |g|= 4.07e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3310 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.62855e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 3311 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.14e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3311 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65433e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3312 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.6e-14 |ddm|= 4.33e-15 + CPU time for cycle= 3312 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.07992e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058765 +cycle= 3313 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.49e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3313 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65702e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 3314 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.68e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3314 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.00354e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3315 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.22e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3315 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42152e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3316 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.86e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3316 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93229e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3317 E= -74.796718391679 delta_E= 0 |g|= 3.82e-14 |ddm|= 3.25e-15 + CPU time for cycle= 3317 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.56098e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3318 E= -74.796718391679 delta_E= 0 |g|= 4.97e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3318 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42183e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3319 E= -74.796718391679 delta_E= 0 |g|= 5.37e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3319 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.37383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3320 E= -74.796718391679 delta_E= 0 |g|= 2.25e-14 |ddm|= 1.33e-15 + CPU time for cycle= 3320 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54879e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3321 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.61e-14 |ddm|= 1.38e-14 + CPU time for cycle= 3321 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.14114e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 3322 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.91e-14 |ddm|= 4.88e-15 + CPU time for cycle= 3322 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16167e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3323 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.11e-14 |ddm|= 6.99e-15 + CPU time for cycle= 3323 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3324 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.66e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3324 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.40579e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3325 E= -74.796718391679 delta_E= 0 |g|= 2.6e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3325 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.77711e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 3326 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.11e-14 |ddm|= 7.22e-15 + CPU time for cycle= 3326 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.42446e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3327 E= -74.7967183916789 delta_E= 0 |g|= 3.12e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3327 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7098e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3328 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.5e-14 |ddm|= 4.88e-15 + CPU time for cycle= 3328 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.96201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3329 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.28e-14 |ddm|= 6.88e-15 + CPU time for cycle= 3329 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93629e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3330 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.63e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3330 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3331 E= -74.796718391679 delta_E= 0 |g|= 5.01e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3331 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.36294e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3332 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.94e-14 |ddm|= 1.38e-14 + CPU time for cycle= 3332 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.26478e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3333 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.68e-14 |ddm|= 7.44e-15 + CPU time for cycle= 3333 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25156e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3334 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.17e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3334 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 3335 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.73e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3335 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40103e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 3336 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.46e-14 |ddm|= 6e-15 + CPU time for cycle= 3336 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77437e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3337 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.79e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3337 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69962e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3338 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.55e-14 |ddm|= 4e-15 + CPU time for cycle= 3338 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.49514e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 3339 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.71e-14 |ddm|= 1.14e-14 + CPU time for cycle= 3339 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.46946e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3340 E= -74.7967183916789 delta_E= 0 |g|= 3.56e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3340 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87055e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 3341 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.17e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3341 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24067e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3342 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.86e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3342 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.50086e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058693 +cycle= 3343 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.97e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3343 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.73494e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605872 +cycle= 3344 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.75e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3344 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.05225e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 3345 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.5e-14 |ddm|= 2.78e-15 + CPU time for cycle= 3345 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34938e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 3346 E= -74.796718391679 delta_E= 0 |g|= 3.93e-14 |ddm|= 5.44e-15 + CPU time for cycle= 3346 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70687e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3347 E= -74.796718391679 delta_E= 0 |g|= 4.24e-14 |ddm|= 7.77e-15 + CPU time for cycle= 3347 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.18609e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724767 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3348 E= -74.796718391679 delta_E= 0 |g|= 2.54e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3348 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.01209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3349 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.29e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3349 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98167e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3350 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.48e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3350 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.86773e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3351 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.27e-14 |ddm|= 1.4e-14 + CPU time for cycle= 3351 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.13932e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3352 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.96e-14 |ddm|= 6e-15 + CPU time for cycle= 3352 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.60728e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3353 E= -74.796718391679 delta_E= 0 |g|= 3.69e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3353 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.935e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3354 E= -74.796718391679 delta_E= 0 |g|= 2.73e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3354 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.58087e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3355 E= -74.796718391679 delta_E= 0 |g|= 4.19e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3355 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40642e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3356 E= -74.796718391679 delta_E= 0 |g|= 4.15e-14 |ddm|= 1.18e-14 + CPU time for cycle= 3356 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.09521e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3357 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.04e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3357 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3358 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.22e-14 |ddm|= 2.33e-15 + CPU time for cycle= 3358 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.02493e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3359 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.86e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3359 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=8.06207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3360 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.15e-14 |ddm|= 6.99e-15 + CPU time for cycle= 3360 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.06031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3361 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.06e-14 |ddm|= 3e-15 + CPU time for cycle= 3361 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.01796e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 3362 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.06e-14 |ddm|= 2.44e-15 + CPU time for cycle= 3362 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.47187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3363 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.93e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3363 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.76527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3364 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.34e-14 |ddm|= 5.44e-15 + CPU time for cycle= 3364 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.78369e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3365 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.43e-14 |ddm|= 1.33e-14 + CPU time for cycle= 3365 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.67196e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3366 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.94e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3366 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59629e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3367 E= -74.796718391679 delta_E= 0 |g|= 3.86e-14 |ddm|= 6.44e-15 + CPU time for cycle= 3367 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48421e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3368 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 6.07e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3368 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.26722e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3369 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.4e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3369 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3370 E= -74.796718391679 delta_E= 0 |g|= 4.86e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3370 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.40711e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3371 E= -74.796718391679 delta_E= 0 |g|= 3.88e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3371 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3372 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.87e-14 |ddm|= 2.44e-15 + CPU time for cycle= 3372 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.66022e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3373 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.97e-14 |ddm|= 1.11e-14 + CPU time for cycle= 3373 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73111e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3374 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.83e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3374 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.65586e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3375 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.91e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3375 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50754e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3376 E= -74.796718391679 delta_E= 0 |g|= 3.03e-14 |ddm|= 6e-15 + CPU time for cycle= 3376 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.13279e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3377 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.55e-14 |ddm|= 6.88e-15 + CPU time for cycle= 3377 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.57757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 3378 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.27e-14 |ddm|= 1.54e-14 + CPU time for cycle= 3378 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.14119e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3379 E= -74.7967183916789 delta_E= 0 |g|= 2.81e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3379 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.71274e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3380 E= -74.7967183916789 delta_E= 0 |g|= 4.13e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3380 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82453e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3381 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.91e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3381 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66051e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3382 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.67e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3382 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.66401e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3383 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 1.77e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3383 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3384 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.77e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3384 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.52045e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3385 E= -74.796718391679 delta_E= 0 |g|= 3.12e-14 |ddm|= 5.88e-15 + CPU time for cycle= 3385 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.20469e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3386 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.19e-14 |ddm|= 1.42e-14 + CPU time for cycle= 3386 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.52011e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177376 Ecoul = 28.379929926058686 +cycle= 3387 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 5.34e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3387 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.06448e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3388 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.17e-14 |ddm|= 5.88e-15 + CPU time for cycle= 3388 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.55125e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3389 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.99e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3389 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05815e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3390 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.08e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3390 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.97488e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3391 E= -74.796718391679 delta_E= 0 |g|= 2.93e-14 |ddm|= 1.14e-14 + CPU time for cycle= 3391 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.31747e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 3392 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.88e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3392 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.62926e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3393 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.14e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3393 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03976e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3394 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.66e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3394 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3395 E= -74.796718391679 delta_E= 0 |g|= 3.38e-14 |ddm|= 3.94e-15 + CPU time for cycle= 3395 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27585e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3396 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.38e-14 |ddm|= 3.89e-15 + CPU time for cycle= 3396 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3397 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.98e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3397 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17477e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3398 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.81e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3398 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605871 +cycle= 3399 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.56e-14 |ddm|= 2.4e-14 + CPU time for cycle= 3399 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.59113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3400 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.09e-14 |ddm|= 1.6e-14 + CPU time for cycle= 3400 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.49241e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 3401 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.99e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3401 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.77934e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3402 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.66e-14 |ddm|= 3.89e-15 + CPU time for cycle= 3402 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30025e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 3403 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.13e-14 |ddm|= 1.24e-14 + CPU time for cycle= 3403 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12606e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 3404 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.23e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3404 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6905e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3405 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.96e-14 |ddm|= 1.1e-14 + CPU time for cycle= 3405 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.58845e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3406 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.98e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3406 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7647e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3407 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.09e-14 |ddm|= 3.66e-15 + CPU time for cycle= 3407 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.6553e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3408 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.21e-14 |ddm|= 1.9e-15 + CPU time for cycle= 3408 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70993e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3409 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.64e-14 |ddm|= 5.88e-15 + CPU time for cycle= 3409 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.25162e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3410 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.71e-14 |ddm|= 2e-15 + CPU time for cycle= 3410 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3411 E= -74.796718391679 delta_E= 0 |g|= 5.29e-14 |ddm|= 2e-15 + CPU time for cycle= 3411 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.42242e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 3412 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.83e-14 |ddm|= 2e-15 + CPU time for cycle= 3412 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.78335e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3413 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.25e-14 |ddm|= 4.1e-15 + CPU time for cycle= 3413 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.80953e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3414 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.84e-14 |ddm|= 9.66e-15 + CPU time for cycle= 3414 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=1.90015e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3415 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.1e-14 |ddm|= 1.29e-14 + CPU time for cycle= 3415 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.28222e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 3416 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.14e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3416 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42514e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605869 +cycle= 3417 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.77e-14 |ddm|= 3.36e-15 + CPU time for cycle= 3417 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 3418 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.55e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3418 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79225e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3419 E= -74.796718391679 delta_E= 0 |g|= 4.32e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3419 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80489e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3420 E= -74.796718391679 delta_E= 0 |g|= 4.95e-14 |ddm|= 2.02e-14 + CPU time for cycle= 3420 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78025e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 3421 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.22e-14 |ddm|= 1.98e-14 + CPU time for cycle= 3421 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.94907e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3422 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.3e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3422 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18322e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3423 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.9e-14 |ddm|= 1.89e-14 + CPU time for cycle= 3423 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.05204e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3424 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.15e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3424 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07214e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3425 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.5e-14 |ddm|= 1.1e-14 + CPU time for cycle= 3425 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3009e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3426 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.96e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3426 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83584e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3427 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.86e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3427 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1432e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3428 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.02e-14 |ddm|= 1.08e-14 + CPU time for cycle= 3428 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.67041e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 3429 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.26e-14 |ddm|= 1.05e-14 + CPU time for cycle= 3429 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05764e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3430 E= -74.796718391679 delta_E= 0 |g|= 4.75e-14 |ddm|= 1.27e-14 + CPU time for cycle= 3430 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.25986e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3431 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.84e-14 |ddm|= 1.15e-14 + CPU time for cycle= 3431 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.28178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3432 E= -74.796718391679 delta_E= 0 |g|= 4.02e-14 |ddm|= 1.39e-14 + CPU time for cycle= 3432 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.97665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3433 E= -74.796718391679 delta_E= 0 |g|= 2.57e-14 |ddm|= 7.33e-15 + CPU time for cycle= 3433 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.38272e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605876 +cycle= 3434 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.98e-14 |ddm|= 1.03e-14 + CPU time for cycle= 3434 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51404e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3435 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.55e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3435 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.41403e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3436 E= -74.796718391679 delta_E= 0 |g|= 3.14e-14 |ddm|= 3.22e-15 + CPU time for cycle= 3436 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5132e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 3437 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.08e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3437 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1814e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3438 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3438 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59971e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 3439 E= -74.796718391679 delta_E= 0 |g|= 4.64e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3439 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.07047e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3440 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.24e-14 |ddm|= 1.51e-14 + CPU time for cycle= 3440 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32099e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3441 E= -74.7967183916789 delta_E= 0 |g|= 3.86e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3441 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.19667e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 3442 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.91e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3442 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71343e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3443 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.73e-14 |ddm|= 4.88e-15 + CPU time for cycle= 3443 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45508e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3444 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.14e-14 |ddm|= 2.11e-15 + CPU time for cycle= 3444 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.20107e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 3445 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.89e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3445 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03664e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3446 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.36e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3446 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3447 E= -74.796718391679 delta_E= 0 |g|= 1.49e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3447 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82254e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3448 E= -74.796718391679 delta_E= 0 |g|= 2.59e-14 |ddm|= 6e-15 + CPU time for cycle= 3448 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3449 E= -74.796718391679 delta_E= 0 |g|= 1.75e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3449 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.30024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3450 E= -74.796718391679 delta_E= 0 |g|= 1.69e-14 |ddm|= 4.88e-15 + CPU time for cycle= 3450 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.54987e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3451 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.52e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3451 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.26468e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3452 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 1.31e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3452 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58203e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3453 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.13e-14 |ddm|= 3.66e-15 + CPU time for cycle= 3453 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12591e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3454 E= -74.7967183916789 delta_E= 0 |g|= 3.29e-14 |ddm|= 1.47e-14 + CPU time for cycle= 3454 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.99336e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3455 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.48e-14 |ddm|= 1.24e-14 + CPU time for cycle= 3455 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3568e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3456 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.25e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3456 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.76451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3457 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.6e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3457 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.14834e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 3458 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.13e-14 |ddm|= 2.78e-15 + CPU time for cycle= 3458 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51412e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3459 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.31e-14 |ddm|= 7.22e-15 + CPU time for cycle= 3459 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.57467e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3460 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.5e-14 |ddm|= 1.08e-14 + CPU time for cycle= 3460 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.26604e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3461 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3e-14 |ddm|= 7.77e-15 + CPU time for cycle= 3461 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.90517e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3462 E= -74.796718391679 delta_E= 0 |g|= 3.15e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3462 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75094e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 3463 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.72e-14 |ddm|= 8.55e-15 + CPU time for cycle= 3463 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.56332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3464 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.45e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3464 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02341e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3465 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.22e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3465 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.81305e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3466 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.02e-14 |ddm|= 7.22e-15 + CPU time for cycle= 3466 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 3467 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.88e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3467 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.62698e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3468 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.55e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3468 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.91311e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3469 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.05e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3469 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.26176e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3470 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.49e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3470 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.51087e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3471 E= -74.796718391679 delta_E= 0 |g|= 2.8e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3471 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.89329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3472 E= -74.796718391679 delta_E= 0 |g|= 2.9e-14 |ddm|= 7.66e-15 + CPU time for cycle= 3472 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.07574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3473 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.01e-14 |ddm|= 9.55e-15 + CPU time for cycle= 3473 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.83524e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3474 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.85e-14 |ddm|= 3.66e-15 + CPU time for cycle= 3474 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.55057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3475 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.59e-14 |ddm|= 6e-15 + CPU time for cycle= 3475 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11278e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3476 E= -74.796718391679 delta_E= 0 |g|= 3.61e-14 |ddm|= 7.33e-15 + CPU time for cycle= 3476 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22732e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3477 E= -74.796718391679 delta_E= 0 |g|= 3.7e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3477 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3478 E= -74.796718391679 delta_E= 0 |g|= 3.13e-14 |ddm|= 6.55e-15 + CPU time for cycle= 3478 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.66992e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3479 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.49e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3479 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.07035e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3480 E= -74.796718391679 delta_E= 0 |g|= 3.59e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3480 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64367e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3481 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.99e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3481 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3482 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.96e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3482 0.06 sec, wall time 0.06 sec +diis-norm(errvec)=3.29037e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226069 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3483 E= -74.796718391679 delta_E= 0 |g|= 2.53e-14 |ddm|= 3.45e-15 + CPU time for cycle= 3483 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.19478e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3484 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.61e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3484 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42547e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3485 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.79e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3485 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3486 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.23e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3486 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.10004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3487 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.47e-14 |ddm|= 3.22e-15 + CPU time for cycle= 3487 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3488 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.66e-14 |ddm|= 6.99e-15 + CPU time for cycle= 3488 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20511e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3489 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.56e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3489 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60637e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3490 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.67e-14 |ddm|= 1.67e-14 + CPU time for cycle= 3490 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3745e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3491 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.85e-14 |ddm|= 2.18e-14 + CPU time for cycle= 3491 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60918e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3492 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.09e-14 |ddm|= 2.34e-15 + CPU time for cycle= 3492 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3493 E= -74.796718391679 delta_E= 0 |g|= 2.4e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3493 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.8032e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3494 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.65e-14 |ddm|= 1.78e-15 + CPU time for cycle= 3494 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.95331e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3495 E= -74.796718391679 delta_E= 0 |g|= 2.67e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3495 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.34732e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3496 E= -74.796718391679 delta_E= 0 |g|= 4.8e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3496 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3586e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3497 E= -74.796718391679 delta_E= 0 |g|= 3.61e-14 |ddm|= 1.98e-15 + CPU time for cycle= 3497 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60618e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3498 E= -74.796718391679 delta_E= 0 |g|= 2.99e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3498 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3499 E= -74.796718391679 delta_E= 0 |g|= 3.33e-14 |ddm|= 1.22e-14 + CPU time for cycle= 3499 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09032e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3500 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.2e-14 |ddm|= 1.14e-14 + CPU time for cycle= 3500 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59684e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3501 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.55e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3501 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33244e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3502 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.27e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3502 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.40532e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3503 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.78e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3503 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3504 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.2e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3504 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.95779e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3505 E= -74.796718391679 delta_E= 0 |g|= 3.46e-14 |ddm|= 1.23e-14 + CPU time for cycle= 3505 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13534e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 3506 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.08e-14 |ddm|= 2.91e-15 + CPU time for cycle= 3506 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12437e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3507 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.49e-14 |ddm|= 5.22e-15 + CPU time for cycle= 3507 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19625e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3508 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.53e-14 |ddm|= 5.22e-15 + CPU time for cycle= 3508 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3509 E= -74.796718391679 delta_E= 0 |g|= 3.17e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3509 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.29306e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3510 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.41e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3510 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.33649e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3511 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.72e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3511 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.08629e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 3512 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.7e-14 |ddm|= 1.35e-14 + CPU time for cycle= 3512 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.83809e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3513 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.38e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3513 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.2757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 3514 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.65e-14 |ddm|= 6.55e-15 + CPU time for cycle= 3514 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.0919e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 3515 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.35e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3515 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49282e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3516 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.74e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3516 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.29817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058736 +cycle= 3517 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.03e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3517 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17044e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3518 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.95e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3518 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72148e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3519 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.69e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3519 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.16353e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3520 E= -74.796718391679 delta_E= 0 |g|= 3.03e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3520 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.41517e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3521 E= -74.796718391679 delta_E= 0 |g|= 3.56e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3521 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.20087e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3522 E= -74.796718391679 delta_E= 0 |g|= 2.77e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3522 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.41098e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 3523 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.32e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3523 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.52674e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3524 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.5e-14 |ddm|= 1.18e-14 + CPU time for cycle= 3524 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.3233e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 3525 E= -74.796718391679 delta_E= 0 |g|= 2.64e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3525 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.23549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3526 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.86e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3526 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.53276e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 3527 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.15e-14 |ddm|= 1.29e-14 + CPU time for cycle= 3527 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.49249e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3528 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.66e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3528 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.16822e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3529 E= -74.796718391679 delta_E= 0 |g|= 2.27e-14 |ddm|= 1.78e-15 + CPU time for cycle= 3529 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40871e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3530 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.15e-14 |ddm|= 3.44e-15 + CPU time for cycle= 3530 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 3531 E= -74.796718391679 delta_E= 0 |g|= 1.6e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3531 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3532 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.97e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3532 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.64483e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 3533 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.69e-14 |ddm|= 1.47e-14 + CPU time for cycle= 3533 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94321e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3534 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.56e-14 |ddm|= 7.88e-15 + CPU time for cycle= 3534 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00502e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3535 E= -74.796718391679 delta_E= 2.84e-14 |g|= 5.14e-14 |ddm|= 1.57e-14 + CPU time for cycle= 3535 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.74458e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3536 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.37e-14 |ddm|= 1.64e-14 + CPU time for cycle= 3536 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.19761e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3537 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.48e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3537 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.82921e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3538 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.64e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3538 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79071e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3539 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.52e-14 |ddm|= 2.78e-15 + CPU time for cycle= 3539 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14865e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605876 +cycle= 3540 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.66e-14 |ddm|= 1.02e-14 + CPU time for cycle= 3540 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.09031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3541 E= -74.796718391679 delta_E= 0 |g|= 1.8e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3541 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.55679e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3542 E= -74.796718391679 delta_E= 0 |g|= 2.23e-14 |ddm|= 5e-15 + CPU time for cycle= 3542 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04946e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3543 E= -74.796718391679 delta_E= 0 |g|= 3.44e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3543 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00315e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3544 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.34e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3544 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07136e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3545 E= -74.796718391679 delta_E= 0 |g|= 3.92e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3545 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.1673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554704 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554704 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3546 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.22e-14 |ddm|= 1.51e-14 + CPU time for cycle= 3546 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3381e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3547 E= -74.796718391679 delta_E= 0 |g|= 3.53e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3547 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.46544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3548 E= -74.796718391679 delta_E= 0 |g|= 2.27e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3548 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.65521e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3549 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.54e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3549 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.31343e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3550 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.52e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3550 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46302e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3551 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.66e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3551 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69997e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 3552 E= -74.7967183916789 delta_E= 0 |g|= 2.36e-14 |ddm|= 1.71e-14 + CPU time for cycle= 3552 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.67935e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3553 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.36e-14 |ddm|= 1.55e-15 + CPU time for cycle= 3553 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 3554 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.82e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3554 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6843e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3555 E= -74.796718391679 delta_E= 0 |g|= 3.93e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3555 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.31214e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3556 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 4.34e-14 |ddm|= 2.45e-15 + CPU time for cycle= 3556 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.11384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3557 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.11e-14 |ddm|= 6.77e-15 + CPU time for cycle= 3557 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07151e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 3558 E= -74.796718391679 delta_E= 0 |g|= 4.97e-14 |ddm|= 6e-15 + CPU time for cycle= 3558 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27535e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058765 +cycle= 3559 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.22e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3559 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.90223e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058722 +cycle= 3560 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.72e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3560 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62776e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3561 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.92e-14 |ddm|= 6.55e-15 + CPU time for cycle= 3561 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.39935e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3562 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.89e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3562 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.47279e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3563 E= -74.796718391679 delta_E= 0 |g|= 2.34e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3563 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.74988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3564 E= -74.796718391679 delta_E= 0 |g|= 1.66e-14 |ddm|= 1.53e-14 + CPU time for cycle= 3564 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17913e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3565 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.93e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3565 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22741e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 3566 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.71e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3566 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3672e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3567 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.99e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3567 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.76112e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3568 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.28e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3568 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.01568e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 3569 E= -74.796718391679 delta_E= 0 |g|= 1.2e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3569 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.39114e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 3570 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.62e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3570 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7492e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3571 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.93e-14 |ddm|= 8.88e-16 + CPU time for cycle= 3571 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.55455e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3572 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.12e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3572 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9256e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 3573 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.04e-14 |ddm|= 1.47e-14 + CPU time for cycle= 3573 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79302e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 3574 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.71e-14 |ddm|= 2.41e-15 + CPU time for cycle= 3574 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82818e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 3575 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.42e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3575 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60323e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3576 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.71e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3576 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.84013e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3577 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.68e-14 |ddm|= 1.47e-14 + CPU time for cycle= 3577 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57202e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3578 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.62e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3578 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.97809e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3579 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.49e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3579 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.44654e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3580 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.67e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3580 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.79544e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3581 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.99e-14 |ddm|= 6e-15 + CPU time for cycle= 3581 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.56599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3582 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.81e-14 |ddm|= 2.11e-15 + CPU time for cycle= 3582 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.74793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3583 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.88e-14 |ddm|= 2.97e-15 + CPU time for cycle= 3583 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.94688e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3584 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.58e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3584 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20126e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 3585 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.01e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3585 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.38998e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3586 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.68e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3586 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.51607e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 3587 E= -74.796718391679 delta_E= 0 |g|= 4.36e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3587 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.38555e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 3588 E= -74.796718391679 delta_E= 0 |g|= 3.56e-14 |ddm|= 2.44e-15 + CPU time for cycle= 3588 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92352e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3589 E= -74.796718391679 delta_E= 0 |g|= 4.47e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3589 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.58055e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3590 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.96e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3590 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.48868e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3591 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.06e-14 |ddm|= 1.78e-15 + CPU time for cycle= 3591 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.2577e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3592 E= -74.796718391679 delta_E= 0 |g|= 2.7e-14 |ddm|= 6.09e-15 + CPU time for cycle= 3592 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79247e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3593 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.12e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3593 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75652e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3594 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.34e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3594 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44708e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3595 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.13e-14 |ddm|= 1.78e-15 + CPU time for cycle= 3595 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38996e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3596 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.99e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3596 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.6818e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3597 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.54e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3597 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97421e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3598 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.67e-14 |ddm|= 1.47e-14 + CPU time for cycle= 3598 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.43402e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3599 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.98e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3599 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.28465e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3600 E= -74.796718391679 delta_E= 0 |g|= 3.89e-14 |ddm|= 4.77e-15 + CPU time for cycle= 3600 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74938e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3601 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.84e-14 |ddm|= 1.24e-14 + CPU time for cycle= 3601 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.761e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3602 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.92e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3602 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90863e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3603 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.55e-14 |ddm|= 2e-15 + CPU time for cycle= 3603 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.23715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3604 E= -74.796718391679 delta_E= 0 |g|= 2.91e-14 |ddm|= 7.33e-15 + CPU time for cycle= 3604 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.41874e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3605 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.49e-14 |ddm|= 4.88e-15 + CPU time for cycle= 3605 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.77215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3606 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.16e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3606 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60296e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3607 E= -74.7967183916789 delta_E= 0 |g|= 4.58e-14 |ddm|= 1.51e-14 + CPU time for cycle= 3607 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.64708e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3608 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 4.01e-14 |ddm|= 1.33e-14 + CPU time for cycle= 3608 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3609 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.33e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3609 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.70448e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058686 +cycle= 3610 E= -74.796718391679 delta_E= 0 |g|= 2.22e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3610 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48595e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.3799299260587 +cycle= 3611 E= -74.796718391679 delta_E= 0 |g|= 1.8e-14 |ddm|= 9.55e-15 + CPU time for cycle= 3611 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 3612 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.84e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3612 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.19448e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605871 +cycle= 3613 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.43e-14 |ddm|= 5.88e-15 + CPU time for cycle= 3613 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.12617e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3614 E= -74.7967183916789 delta_E= 0 |g|= 2.55e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3614 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36312e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 3615 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.23e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3615 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71515e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3616 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.85e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3616 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.67972e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3617 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.02e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3617 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.78796e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3618 E= -74.796718391679 delta_E= 0 |g|= 4.42e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3618 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.01436e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 3619 E= -74.796718391679 delta_E= 0 |g|= 6.14e-14 |ddm|= 1.38e-14 + CPU time for cycle= 3619 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21066e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3620 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 6.85e-14 |ddm|= 2.31e-14 + CPU time for cycle= 3620 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.48863e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3621 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.86e-14 |ddm|= 2.04e-14 + CPU time for cycle= 3621 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3622 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.4e-14 |ddm|= 1.58e-14 + CPU time for cycle= 3622 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.93374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3623 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.88e-14 |ddm|= 1.29e-14 + CPU time for cycle= 3623 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.47229e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 3624 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.08e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3624 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.13225e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3625 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.96e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3625 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.84086e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 3626 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.24e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3626 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.12329e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 3627 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.28e-14 |ddm|= 5.88e-15 + CPU time for cycle= 3627 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.60413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3628 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.3e-14 |ddm|= 2.9e-15 + CPU time for cycle= 3628 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17446e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 3629 E= -74.796718391679 delta_E= 0 |g|= 2.61e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3629 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.72107e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3630 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.69e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3630 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69266e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3631 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.21e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3631 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.37569e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 3632 E= -74.796718391679 delta_E= 0 |g|= 1.82e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3632 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.67356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605871 +cycle= 3633 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.31e-14 |ddm|= 5e-15 + CPU time for cycle= 3633 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43463e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3634 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.03e-14 |ddm|= 6.55e-15 + CPU time for cycle= 3634 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3635 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.84e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3635 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.95605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 3636 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.95e-14 |ddm|= 2.33e-15 + CPU time for cycle= 3636 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.32075e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 3637 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.98e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3637 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.02132e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3638 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.09e-14 |ddm|= 1.18e-14 + CPU time for cycle= 3638 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=1.91554e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058704 +cycle= 3639 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.85e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3639 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.67749e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058704 +cycle= 3640 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.36e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3640 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.33493e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 3641 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.88e-14 |ddm|= 5.66e-15 + CPU time for cycle= 3641 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.19672e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3642 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.41e-14 |ddm|= 1.02e-14 + CPU time for cycle= 3642 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.0569e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 3643 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.65e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3643 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.52924e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605873 +cycle= 3644 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.01e-14 |ddm|= 9.21e-15 + CPU time for cycle= 3644 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.33625e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3645 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.24e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3645 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.4561e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3646 E= -74.796718391679 delta_E= 0 |g|= 5.18e-14 |ddm|= 1.89e-14 + CPU time for cycle= 3646 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.53144e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3647 E= -74.796718391679 delta_E= -1.42e-14 |g|= 6.04e-14 |ddm|= 1.18e-14 + CPU time for cycle= 3647 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.10923e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 3648 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.15e-14 |ddm|= 2.92e-15 + CPU time for cycle= 3648 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22345e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 3649 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.37e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3649 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058704 +cycle= 3650 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 6.68e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3650 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48306e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 3651 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.55e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3651 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3652 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.64e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3652 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.78188e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3653 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.73e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3653 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.58978e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3654 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.61e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3654 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.93006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3655 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.18e-14 |ddm|= 4.88e-15 + CPU time for cycle= 3655 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.82673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 3656 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.46e-14 |ddm|= 1.58e-15 + CPU time for cycle= 3656 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.14808e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724767 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3657 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.44e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3657 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.63324e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3658 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.06e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3658 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.97755e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3659 E= -74.796718391679 delta_E= 0 |g|= 3.28e-14 |ddm|= 3e-15 + CPU time for cycle= 3659 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48998e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3660 E= -74.796718391679 delta_E= 0 |g|= 3.17e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3660 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30972e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3661 E= -74.796718391679 delta_E= 0 |g|= 3.67e-14 |ddm|= 4.88e-15 + CPU time for cycle= 3661 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01934e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3662 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.39e-14 |ddm|= 1.53e-14 + CPU time for cycle= 3662 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.76625e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3663 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.76e-14 |ddm|= 1.91e-14 + CPU time for cycle= 3663 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.4047e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3664 E= -74.796718391679 delta_E= 0 |g|= 2.6e-14 |ddm|= 3.55e-15 + CPU time for cycle= 3664 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78938e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3665 E= -74.796718391679 delta_E= 0 |g|= 4.11e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3665 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.51984e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3666 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.92e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3666 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60642e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3667 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.38e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3667 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.29663e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3668 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.72e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3668 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.56608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3669 E= -74.796718391679 delta_E= 0 |g|= 4.29e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3669 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3670 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 5.89e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3670 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24878e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 3671 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.67e-14 |ddm|= 3.19e-15 + CPU time for cycle= 3671 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.52623e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3672 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.91e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3672 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61428e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3673 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.09e-14 |ddm|= 6.99e-15 + CPU time for cycle= 3673 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.40748e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 3674 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.56e-14 |ddm|= 9.88e-15 + CPU time for cycle= 3674 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.755e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3675 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.69e-14 |ddm|= 3.93e-15 + CPU time for cycle= 3675 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.76064e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3676 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.81e-14 |ddm|= 3.86e-15 + CPU time for cycle= 3676 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66425e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 3677 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.17e-14 |ddm|= 3.11e-15 + CPU time for cycle= 3677 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3678 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.37e-14 |ddm|= 7.44e-15 + CPU time for cycle= 3678 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.43713e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3679 E= -74.796718391679 delta_E= 0 |g|= 5.49e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3679 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.37292e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3680 E= -74.796718391679 delta_E= 0 |g|= 3.01e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3680 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3681 E= -74.796718391679 delta_E= 0 |g|= 3.55e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3681 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11181e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 3682 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.31e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3682 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.81098e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3683 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.58e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3683 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44272e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3684 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.7e-14 |ddm|= 2.96e-15 + CPU time for cycle= 3684 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.52265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 3685 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.48e-14 |ddm|= 8.99e-15 + CPU time for cycle= 3685 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53044e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3686 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.59e-14 |ddm|= 1.96e-15 + CPU time for cycle= 3686 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78025e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3687 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.29e-14 |ddm|= 1.2e-14 + CPU time for cycle= 3687 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98022e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058754 +cycle= 3688 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.56e-14 |ddm|= 1.62e-14 + CPU time for cycle= 3688 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 3689 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.13e-14 |ddm|= 1.78e-15 + CPU time for cycle= 3689 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.10226e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 3690 E= -74.7967183916789 delta_E= 0 |g|= 3.17e-14 |ddm|= 2.82e-15 + CPU time for cycle= 3690 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.13661e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3691 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.55e-14 |ddm|= 4e-15 + CPU time for cycle= 3691 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0567e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3692 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.29e-14 |ddm|= 7.66e-15 + CPU time for cycle= 3692 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31267e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605871 +cycle= 3693 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.84e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3693 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=3.23269e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3694 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3694 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61391e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 3695 E= -74.796718391679 delta_E= 0 |g|= 2.57e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3695 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.45873e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3696 E= -74.796718391679 delta_E= 0 |g|= 2.69e-14 |ddm|= 2.79e-15 + CPU time for cycle= 3696 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64982e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3697 E= -74.796718391679 delta_E= 0 |g|= 3.71e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3697 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.00834e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3698 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.78e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3698 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.21501e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 3699 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.17e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3699 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.99663e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3700 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.25e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3700 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.06517e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3701 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.36e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3701 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.16497e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3702 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.76e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3702 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81857e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3703 E= -74.796718391679 delta_E= 0 |g|= 2.94e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3703 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.67781e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3704 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.54e-14 |ddm|= 3.66e-15 + CPU time for cycle= 3704 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87097e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226062 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3705 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.12e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3705 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3706 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.02e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3706 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.83501e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3707 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.39e-14 |ddm|= 6.55e-15 + CPU time for cycle= 3707 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05299e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 3708 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.68e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3708 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.55942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3709 E= -74.796718391679 delta_E= 0 |g|= 2.77e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3709 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43428e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3710 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.05e-14 |ddm|= 1.42e-14 + CPU time for cycle= 3710 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07957e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3711 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.48e-14 |ddm|= 1.33e-14 + CPU time for cycle= 3711 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5485e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3712 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.17e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3712 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.89184e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3713 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.63e-14 |ddm|= 1.46e-15 + CPU time for cycle= 3713 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.564e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3714 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 5.24e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3714 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09396e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3715 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.11e-14 |ddm|= 4.34e-15 + CPU time for cycle= 3715 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73663e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3716 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.18e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3716 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57712e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3717 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.01e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3717 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.13942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3718 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.76e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3718 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.31796e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3719 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.09e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3719 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51952e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 3720 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.98e-14 |ddm|= 1.93e-15 + CPU time for cycle= 3720 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.94432e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3721 E= -74.7967183916789 delta_E= 0 |g|= 2.35e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3721 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.2508e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 3722 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.38e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3722 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40775e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3723 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.3e-14 |ddm|= 7.22e-15 + CPU time for cycle= 3723 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.12586e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3724 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.05e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3724 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61255e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3725 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.05e-14 |ddm|= 2.46e-14 + CPU time for cycle= 3725 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.42857e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3726 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.86e-14 |ddm|= 1.33e-14 + CPU time for cycle= 3726 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43559e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 3727 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.95e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3727 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3728 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.62e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3728 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.94639e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3729 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.61e-14 |ddm|= 4.02e-15 + CPU time for cycle= 3729 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68037e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3730 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.44e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3730 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21069e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3731 E= -74.796718391679 delta_E= 0 |g|= 2.98e-14 |ddm|= 8.22e-15 + CPU time for cycle= 3731 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3732 E= -74.796718391679 delta_E= 0 |g|= 1.59e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3732 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68282e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3733 E= -74.796718391679 delta_E= 0 |g|= 3.44e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3733 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3734 E= -74.796718391679 delta_E= 0 |g|= 3.4e-14 |ddm|= 1.22e-14 + CPU time for cycle= 3734 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.31955e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3735 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.32e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3735 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01639e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3736 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.08e-14 |ddm|= 2.55e-15 + CPU time for cycle= 3736 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70609e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3737 E= -74.796718391679 delta_E= 0 |g|= 3.02e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3737 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3738 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.84e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3738 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0341e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3739 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.19e-14 |ddm|= 1.93e-14 + CPU time for cycle= 3739 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33431e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 3740 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.95e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3740 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.19762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3741 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.61e-14 |ddm|= 1.78e-15 + CPU time for cycle= 3741 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53028e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3742 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.71e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3742 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57677e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 3743 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.48e-14 |ddm|= 2e-15 + CPU time for cycle= 3743 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3744 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.8e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3744 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.75618e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3745 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.17e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3745 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.25489e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 3746 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.3e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3746 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.98459e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 3747 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.86e-14 |ddm|= 3.82e-15 + CPU time for cycle= 3747 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12071e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3748 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.56e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3748 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.10502e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3749 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.16e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3749 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.88917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 3750 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.03e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3750 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.51591e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3751 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.96e-14 |ddm|= 9.55e-15 + CPU time for cycle= 3751 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51101e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3752 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.84e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3752 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.55086e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3753 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.58e-14 |ddm|= 2.1e-15 + CPU time for cycle= 3753 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.85231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3754 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 4.18e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3754 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.41973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3755 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.81e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3755 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.47264e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3756 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.54e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3756 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.89384e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058754 +cycle= 3757 E= -74.796718391679 delta_E= 0 |g|= 4.59e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3757 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.05718e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3758 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.52e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3758 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.1217e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3759 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.48e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3759 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.19469e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3760 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.31e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3760 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3761 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.9e-14 |ddm|= 4.36e-15 + CPU time for cycle= 3761 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.98627e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3762 E= -74.796718391679 delta_E= 0 |g|= 2.12e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3762 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.54366e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3763 E= -74.796718391679 delta_E= 0 |g|= 4.44e-14 |ddm|= 6.44e-15 + CPU time for cycle= 3763 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27871e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3764 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.17e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3764 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38256e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3765 E= -74.796718391679 delta_E= 0 |g|= 3.04e-14 |ddm|= 2.44e-15 + CPU time for cycle= 3765 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00339e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3766 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.6e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3766 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.1635e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3767 E= -74.796718391679 delta_E= 0 |g|= 2.65e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3767 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.82984e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3768 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.05e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3768 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.2716e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3769 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.95e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3769 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69826e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3770 E= -74.796718391679 delta_E= 0 |g|= 1.82e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3770 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.59991e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3771 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.22e-14 |ddm|= 3.25e-15 + CPU time for cycle= 3771 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.80485e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3772 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.66e-14 |ddm|= 7.77e-15 + CPU time for cycle= 3772 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44634e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3773 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.45e-14 |ddm|= 1.27e-14 + CPU time for cycle= 3773 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.68338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058754 +cycle= 3774 E= -74.7967183916789 delta_E= 0 |g|= 3.61e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3774 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73757e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3775 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.2e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3775 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.73225e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3776 E= -74.796718391679 delta_E= 0 |g|= 1.62e-14 |ddm|= 2e-15 + CPU time for cycle= 3776 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36774e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3777 E= -74.796718391679 delta_E= 0 |g|= 2.97e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3777 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73439e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 3778 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.92e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3778 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 3779 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.24e-14 |ddm|= 1.42e-14 + CPU time for cycle= 3779 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12864e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 3780 E= -74.7967183916789 delta_E= 0 |g|= 4.07e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3780 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32994e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3781 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.17e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3781 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.123e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3782 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.08e-14 |ddm|= 1.51e-14 + CPU time for cycle= 3782 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.32971e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3783 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.88e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3783 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99562e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3784 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.37e-14 |ddm|= 4e-15 + CPU time for cycle= 3784 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3785 E= -74.796718391679 delta_E= 0 |g|= 2.29e-14 |ddm|= 5.66e-15 + CPU time for cycle= 3785 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22701e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 3786 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3786 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.94196e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3787 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.83e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3787 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5734e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058754 +cycle= 3788 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.55e-14 |ddm|= 2.55e-15 + CPU time for cycle= 3788 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.66375e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3789 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.96e-14 |ddm|= 1.22e-14 + CPU time for cycle= 3789 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18271e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3790 E= -74.7967183916789 delta_E= 0 |g|= 3.75e-14 |ddm|= 1.84e-14 + CPU time for cycle= 3790 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74708e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3791 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.44e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3791 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3792 E= -74.796718391679 delta_E= 0 |g|= 3.16e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3792 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.843e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605873 +cycle= 3793 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.6e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3793 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65669e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058757 +cycle= 3794 E= -74.7967183916789 delta_E= -2.84e-14 |g|= 4.5e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3794 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.90004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 3795 E= -74.7967183916789 delta_E= 0 |g|= 3.76e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3795 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11407e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 3796 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.91e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3796 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93303e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3797 E= -74.7967183916789 delta_E= -2.84e-14 |g|= 2.55e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3797 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.49896e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 3798 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.14e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3798 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.41886e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3799 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.27e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3799 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24454e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 3800 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.44e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3800 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.93866e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3801 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.13e-14 |ddm|= 2e-15 + CPU time for cycle= 3801 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.76727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 3802 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.4e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3802 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3974e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605874 +cycle= 3803 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.24e-14 |ddm|= 6.44e-15 + CPU time for cycle= 3803 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.46772e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3804 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.48e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3804 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.45574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605877 +cycle= 3805 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.07e-14 |ddm|= 1.71e-14 + CPU time for cycle= 3805 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.67022e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3806 E= -74.796718391679 delta_E= 0 |g|= 2.25e-14 |ddm|= 5.55e-15 + CPU time for cycle= 3806 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27413e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660707 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660707 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 3807 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.6e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3807 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24782e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660707 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660707 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3808 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.19e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3808 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46075e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 3809 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.12e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3809 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9085e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3810 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.45e-14 |ddm|= 1.29e-14 + CPU time for cycle= 3810 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79059e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 3811 E= -74.7967183916789 delta_E= 0 |g|= 4.08e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3811 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7305e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3812 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.23e-14 |ddm|= 7.66e-15 + CPU time for cycle= 3812 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.5404e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3813 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.49e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3813 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.43114e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3814 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.99e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3814 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.73101e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3815 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.58e-14 |ddm|= 6.55e-15 + CPU time for cycle= 3815 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.25591e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3816 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3816 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53927e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3817 E= -74.796718391679 delta_E= 0 |g|= 3.84e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3817 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.02999e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3818 E= -74.796718391679 delta_E= 0 |g|= 3.78e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3818 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22033e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081338 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3819 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.69e-14 |ddm|= 8.33e-15 + CPU time for cycle= 3819 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.65235e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3820 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.79e-14 |ddm|= 6.77e-15 + CPU time for cycle= 3820 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.49894e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3821 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.77e-14 |ddm|= 2.4e-15 + CPU time for cycle= 3821 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.32508e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3822 E= -74.796718391679 delta_E= 0 |g|= 2.37e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3822 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.89942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 3823 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.46e-14 |ddm|= 4e-15 + CPU time for cycle= 3823 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.15106e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3824 E= -74.796718391679 delta_E= 4.26e-14 |g|= 3.27e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3824 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.63475e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3825 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.29e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3825 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.61044e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3826 E= -74.796718391679 delta_E= 0 |g|= 2.46e-14 |ddm|= 6.99e-15 + CPU time for cycle= 3826 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.69176e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3827 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.79e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3827 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3828 E= -74.796718391679 delta_E= 0 |g|= 3.85e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3828 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.08388e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3829 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.58e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3829 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59251e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3830 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.89e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3830 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70226e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3831 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.2e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3831 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.17523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3832 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.36e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3832 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15272e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3833 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.15e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3833 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21169e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3834 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.22e-14 |ddm|= 3.73e-15 + CPU time for cycle= 3834 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.05924e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3835 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.86e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3835 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02708e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3836 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.96e-14 |ddm|= 9.21e-15 + CPU time for cycle= 3836 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.29115e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3837 E= -74.796718391679 delta_E= 0 |g|= 2.83e-14 |ddm|= 5e-15 + CPU time for cycle= 3837 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7661e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3838 E= -74.796718391679 delta_E= 0 |g|= 3.62e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3838 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54314e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3839 E= -74.796718391679 delta_E= 0 |g|= 3.99e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3839 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73583e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3840 E= -74.796718391679 delta_E= 0 |g|= 3.38e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3840 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.07373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 3841 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.68e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3841 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.74399e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3842 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.07e-14 |ddm|= 3.39e-15 + CPU time for cycle= 3842 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.21869e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3843 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.17e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3843 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17713e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3844 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.93e-14 |ddm|= 8.66e-15 + CPU time for cycle= 3844 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.47149e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3845 E= -74.796718391679 delta_E= 0 |g|= 2.58e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3845 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3846 E= -74.796718391679 delta_E= 0 |g|= 3.12e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3846 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57418e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3847 E= -74.796718391679 delta_E= 0 |g|= 3.34e-14 |ddm|= 2.72e-15 + CPU time for cycle= 3847 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3848 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.67e-14 |ddm|= 4.55e-15 + CPU time for cycle= 3848 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.68407e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3849 E= -74.7967183916789 delta_E= 0 |g|= 3.83e-14 |ddm|= 8.99e-15 + CPU time for cycle= 3849 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46842e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3850 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.07e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3850 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95105e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3851 E= -74.796718391679 delta_E= 0 |g|= 3.92e-14 |ddm|= 1.78e-15 + CPU time for cycle= 3851 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71972e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3852 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.17e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3852 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.91699e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3853 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.15e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3853 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24082e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3854 E= -74.796718391679 delta_E= 0 |g|= 3.97e-14 |ddm|= 7.22e-15 + CPU time for cycle= 3854 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 3855 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.67e-14 |ddm|= 1.38e-14 + CPU time for cycle= 3855 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.82244e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3856 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.97e-14 |ddm|= 8.22e-15 + CPU time for cycle= 3856 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22166e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 3857 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.25e-14 |ddm|= 2.69e-15 + CPU time for cycle= 3857 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30349e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3858 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.54e-14 |ddm|= 4.45e-15 + CPU time for cycle= 3858 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.30499e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 3859 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.64e-14 |ddm|= 6.44e-15 + CPU time for cycle= 3859 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32401e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 3860 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.02e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3860 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.85417e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3861 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.7e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3861 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.4076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3862 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.65e-14 |ddm|= 6e-15 + CPU time for cycle= 3862 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 3863 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.94e-14 |ddm|= 1.27e-14 + CPU time for cycle= 3863 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.45569e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3864 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.43e-14 |ddm|= 8.88e-15 + CPU time for cycle= 3864 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27348e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3865 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.37e-14 |ddm|= 6.77e-15 + CPU time for cycle= 3865 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66835e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3866 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.06e-14 |ddm|= 3.6e-15 + CPU time for cycle= 3866 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3867 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.56e-14 |ddm|= 5.22e-15 + CPU time for cycle= 3867 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.26395e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3868 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.97e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3868 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3869 E= -74.7967183916789 delta_E= 0 |g|= 4.89e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3869 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.40784e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3870 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.68e-14 |ddm|= 2.78e-15 + CPU time for cycle= 3870 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.10564e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3871 E= -74.796718391679 delta_E= 0 |g|= 2.15e-14 |ddm|= 3.89e-15 + CPU time for cycle= 3871 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.38574e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3872 E= -74.796718391679 delta_E= 0 |g|= 2.98e-14 |ddm|= 7.44e-15 + CPU time for cycle= 3872 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.64169e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3873 E= -74.796718391679 delta_E= 0 |g|= 3.78e-14 |ddm|= 1.78e-15 + CPU time for cycle= 3873 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92148e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3874 E= -74.796718391679 delta_E= 0 |g|= 2.56e-14 |ddm|= 6.33e-15 + CPU time for cycle= 3874 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.29653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 3875 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.33e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3875 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.3147e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3876 E= -74.796718391679 delta_E= 0 |g|= 1.86e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3876 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70886e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3877 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.67e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3877 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.85256e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3878 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.62e-14 |ddm|= 6.88e-15 + CPU time for cycle= 3878 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.0146e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 3879 E= -74.796718391679 delta_E= 0 |g|= 3.21e-14 |ddm|= 4.42e-15 + CPU time for cycle= 3879 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.16127e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605872 +cycle= 3880 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.6e-14 |ddm|= 3.44e-15 + CPU time for cycle= 3880 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.72691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 3881 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.83e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3881 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.67381e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058754 +cycle= 3882 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.27e-14 |ddm|= 3.89e-15 + CPU time for cycle= 3882 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.65831e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 3883 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.37e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3883 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3884 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.17e-14 |ddm|= 1.51e-14 + CPU time for cycle= 3884 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.13231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 3885 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.37e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3885 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28501e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3886 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.72e-14 |ddm|= 1.53e-14 + CPU time for cycle= 3886 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69829e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3887 E= -74.796718391679 delta_E= 0 |g|= 4e-14 |ddm|= 3.55e-15 + CPU time for cycle= 3887 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3888 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.95e-14 |ddm|= 2.33e-14 + CPU time for cycle= 3888 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.27198e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3889 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.08e-14 |ddm|= 9.55e-15 + CPU time for cycle= 3889 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3890 E= -74.796718391679 delta_E= 0 |g|= 3.05e-14 |ddm|= 8.44e-15 + CPU time for cycle= 3890 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.01834e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 3891 E= -74.796718391679 delta_E= 0 |g|= 3.47e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3891 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.34114e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 3892 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.63e-14 |ddm|= 1.24e-14 + CPU time for cycle= 3892 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24256e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3893 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.56e-14 |ddm|= 2.14e-15 + CPU time for cycle= 3893 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.80459e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3894 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.85e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3894 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.30173e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3895 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.14e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3895 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.99639e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3896 E= -74.796718391679 delta_E= 0 |g|= 1.85e-14 |ddm|= 5.88e-15 + CPU time for cycle= 3896 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00267e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3897 E= -74.796718391679 delta_E= 0 |g|= 4.22e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3897 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.0482e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 3898 E= -74.796718391679 delta_E= 0 |g|= 1.37e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3898 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.67449e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3899 E= -74.796718391679 delta_E= 0 |g|= 2.29e-14 |ddm|= 7.22e-15 + CPU time for cycle= 3899 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26675e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 3900 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.94e-14 |ddm|= 2.35e-15 + CPU time for cycle= 3900 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.87161e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3901 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.07e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3901 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61129e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3902 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.69e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3902 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12969e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3903 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.73e-14 |ddm|= 2.71e-15 + CPU time for cycle= 3903 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.10957e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3904 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.29e-14 |ddm|= 1.24e-14 + CPU time for cycle= 3904 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.57468e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3905 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.7e-14 |ddm|= 4e-15 + CPU time for cycle= 3905 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33588e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3906 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.17e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3906 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.58356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3907 E= -74.796718391679 delta_E= 0 |g|= 2.15e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3907 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98923e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3908 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.03e-14 |ddm|= 3.54e-15 + CPU time for cycle= 3908 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.67383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 3909 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.26e-14 |ddm|= 2.55e-15 + CPU time for cycle= 3909 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4205e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 3910 E= -74.796718391679 delta_E= 0 |g|= 3.79e-14 |ddm|= 2.78e-15 + CPU time for cycle= 3910 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.8945e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3911 E= -74.796718391679 delta_E= 0 |g|= 3.62e-14 |ddm|= 8.1e-15 + CPU time for cycle= 3911 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90601e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3912 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.15e-14 |ddm|= 8.1e-15 + CPU time for cycle= 3912 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75959e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3913 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.34e-14 |ddm|= 1.12e-14 + CPU time for cycle= 3913 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60014e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 3914 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.04e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3914 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3915 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.74e-14 |ddm|= 6.55e-15 + CPU time for cycle= 3915 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84523e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058708 +cycle= 3916 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.76e-14 |ddm|= 7.11e-15 + CPU time for cycle= 3916 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.01524e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3917 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.66e-14 |ddm|= 1.37e-14 + CPU time for cycle= 3917 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91071e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3918 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.74e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3918 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.15964e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3919 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.9e-14 |ddm|= 6.55e-15 + CPU time for cycle= 3919 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9818e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3920 E= -74.796718391679 delta_E= 0 |g|= 4.67e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3920 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46848e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3921 E= -74.796718391679 delta_E= 0 |g|= 3.9e-14 |ddm|= 1.13e-14 + CPU time for cycle= 3921 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.58228e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 3922 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.52e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3922 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93099e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 3923 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.45e-14 |ddm|= 1.22e-14 + CPU time for cycle= 3923 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.39336e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3924 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.97e-14 |ddm|= 2.22e-15 + CPU time for cycle= 3924 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28778e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3925 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.46e-14 |ddm|= 1.38e-14 + CPU time for cycle= 3925 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.49879e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3926 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.66e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3926 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.15439e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 3927 E= -74.7967183916789 delta_E= 0 |g|= 4.56e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3927 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64168e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058708 +cycle= 3928 E= -74.7967183916789 delta_E= 0 |g|= 4.32e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3928 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.23206e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 3929 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.76e-14 |ddm|= 2.55e-15 + CPU time for cycle= 3929 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96584e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3930 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.45e-14 |ddm|= 6e-15 + CPU time for cycle= 3930 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61512e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3931 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.38e-14 |ddm|= 1.31e-14 + CPU time for cycle= 3931 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.41558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 3932 E= -74.796718391679 delta_E= 0 |g|= 3.25e-14 |ddm|= 1.29e-14 + CPU time for cycle= 3932 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05027e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3933 E= -74.796718391679 delta_E= 0 |g|= 3.3e-14 |ddm|= 3.33e-15 + CPU time for cycle= 3933 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80772e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058686 +cycle= 3934 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.33e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3934 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 3935 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.41e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3935 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.22262e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 3936 E= -74.796718391679 delta_E= 0 |g|= 2.25e-14 |ddm|= 8.1e-15 + CPU time for cycle= 3936 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60869e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3937 E= -74.796718391679 delta_E= 0 |g|= 3.15e-14 |ddm|= 2.44e-15 + CPU time for cycle= 3937 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95549e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3938 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.18e-14 |ddm|= 9.66e-15 + CPU time for cycle= 3938 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.67115e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3939 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.1e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3939 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.18291e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3940 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.45e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3940 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.35871e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3941 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.49e-14 |ddm|= 5e-15 + CPU time for cycle= 3941 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.94467e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3942 E= -74.796718391679 delta_E= 0 |g|= 2.97e-14 |ddm|= 2.44e-15 + CPU time for cycle= 3942 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.65529e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 3943 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.17e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3943 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18003e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058725 +cycle= 3944 E= -74.796718391679 delta_E= 0 |g|= 2.98e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3944 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36231e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.3799299260587 +cycle= 3945 E= -74.796718391679 delta_E= 0 |g|= 4.79e-14 |ddm|= 1.02e-14 + CPU time for cycle= 3945 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.34071e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3946 E= -74.796718391679 delta_E= 0 |g|= 3.86e-14 |ddm|= 9.1e-15 + CPU time for cycle= 3946 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0768e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3947 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.32e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3947 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.18155e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605872 +cycle= 3948 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.47e-14 |ddm|= 6e-15 + CPU time for cycle= 3948 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38494e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 3949 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.58e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3949 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3950 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.11e-14 |ddm|= 1.11e-15 + CPU time for cycle= 3950 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.58126e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3951 E= -74.796718391679 delta_E= 0 |g|= 2.7e-14 |ddm|= 7.44e-15 + CPU time for cycle= 3951 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.32454e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3952 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3e-14 |ddm|= 4e-15 + CPU time for cycle= 3952 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.01304e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3953 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.64e-14 |ddm|= 5.77e-15 + CPU time for cycle= 3953 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.98356e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3954 E= -74.796718391679 delta_E= 0 |g|= 1.8e-14 |ddm|= 5.88e-15 + CPU time for cycle= 3954 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.19226e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3955 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.52e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3955 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.23189e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3956 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.49e-14 |ddm|= 1.31e-14 + CPU time for cycle= 3956 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22564e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3957 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.38e-14 |ddm|= 1.01e-14 + CPU time for cycle= 3957 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.04262e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605869 +cycle= 3958 E= -74.796718391679 delta_E= 0 |g|= 2.39e-14 |ddm|= 9.55e-15 + CPU time for cycle= 3958 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.8206e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 3959 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.91e-14 |ddm|= 6.66e-15 + CPU time for cycle= 3959 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.79264e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 3960 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.31e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3960 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.85116e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 3961 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.16e-14 |ddm|= 6.77e-15 + CPU time for cycle= 3961 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.28209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 3962 E= -74.796718391679 delta_E= 0 |g|= 2.89e-14 |ddm|= 2.44e-15 + CPU time for cycle= 3962 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.42427e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 3963 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.11e-14 |ddm|= 4.66e-15 + CPU time for cycle= 3963 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.89665e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 3964 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.1e-14 |ddm|= 7.77e-15 + CPU time for cycle= 3964 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87101e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058747 +cycle= 3965 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.89e-14 |ddm|= 1.42e-14 + CPU time for cycle= 3965 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.97054e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3966 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.59e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3966 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61334e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3967 E= -74.7967183916789 delta_E= 0 |g|= 6.22e-14 |ddm|= 3.94e-15 + CPU time for cycle= 3967 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.88227e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3968 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.85e-14 |ddm|= 7.99e-15 + CPU time for cycle= 3968 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.15622e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 3969 E= -74.796718391679 delta_E= 0 |g|= 2.2e-14 |ddm|= 4e-15 + CPU time for cycle= 3969 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.56898e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3970 E= -74.796718391679 delta_E= 0 |g|= 1.82e-14 |ddm|= 3.77e-15 + CPU time for cycle= 3970 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.29736e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 3971 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.11e-14 |ddm|= 2.78e-15 + CPU time for cycle= 3971 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96087e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3972 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.19e-14 |ddm|= 5.11e-15 + CPU time for cycle= 3972 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55026e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 3973 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.04e-14 |ddm|= 6.22e-15 + CPU time for cycle= 3973 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.86133e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 3974 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.02e-14 |ddm|= 4.44e-15 + CPU time for cycle= 3974 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.06999e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 3975 E= -74.796718391679 delta_E= 0 |g|= 2.76e-14 |ddm|= 5.33e-15 + CPU time for cycle= 3975 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90243e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 3976 E= -74.796718391679 delta_E= 0 |g|= 1.78e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3976 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.62147e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 3977 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.13e-14 |ddm|= 1.04e-14 + CPU time for cycle= 3977 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26756e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 3978 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.47e-14 |ddm|= 6.26e-15 + CPU time for cycle= 3978 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.03347e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3979 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.58e-14 |ddm|= 2.1e-15 + CPU time for cycle= 3979 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93088e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 3980 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.91e-14 |ddm|= 5.22e-15 + CPU time for cycle= 3980 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00506e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3981 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.66e-14 |ddm|= 7.55e-15 + CPU time for cycle= 3981 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.16914e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3982 E= -74.796718391679 delta_E= 0 |g|= 1.62e-14 |ddm|= 5.66e-15 + CPU time for cycle= 3982 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91933e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 3983 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.37e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3983 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.91284e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 3984 E= -74.7967183916789 delta_E= 0 |g|= 2.95e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3984 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.76072e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 3985 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.22e-14 |ddm|= 9.77e-15 + CPU time for cycle= 3985 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 3986 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.73e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3986 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62211e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3987 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.86e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3987 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.41282e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3988 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.99e-14 |ddm|= 1.55e-14 + CPU time for cycle= 3988 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.31584e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3989 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.86e-14 |ddm|= 9.33e-15 + CPU time for cycle= 3989 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.61357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 3990 E= -74.796718391679 delta_E= 0 |g|= 2.29e-14 |ddm|= 1.6e-14 + CPU time for cycle= 3990 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22784e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3991 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.75e-14 |ddm|= 9.99e-15 + CPU time for cycle= 3991 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41295e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 3992 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.1e-14 |ddm|= 6.55e-15 + CPU time for cycle= 3992 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.71909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 3993 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.49e-14 |ddm|= 4.22e-15 + CPU time for cycle= 3993 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.85217e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 3994 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.7e-14 |ddm|= 1.22e-14 + CPU time for cycle= 3994 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.21359e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605873 +cycle= 3995 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.52e-14 |ddm|= 1.51e-14 + CPU time for cycle= 3995 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94989e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 3996 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.89e-14 |ddm|= 6.11e-15 + CPU time for cycle= 3996 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.62838e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 3997 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.36e-14 |ddm|= 1.09e-14 + CPU time for cycle= 3997 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74719e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 3998 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.37e-14 |ddm|= 2.89e-15 + CPU time for cycle= 3998 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42501e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 3999 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.02e-14 |ddm|= 2.66e-15 + CPU time for cycle= 3999 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.20364e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4000 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.35e-14 |ddm|= 1.04e-14 + CPU time for cycle= 4000 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16991e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4001 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.79e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4001 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2333e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4002 E= -74.796718391679 delta_E= 0 |g|= 3.97e-14 |ddm|= 6.88e-15 + CPU time for cycle= 4002 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.38817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4003 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.66e-14 |ddm|= 1.55e-14 + CPU time for cycle= 4003 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.56998e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 4004 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 5.54e-14 |ddm|= 1.33e-14 + CPU time for cycle= 4004 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4561e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 4005 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.31e-14 |ddm|= 8.66e-15 + CPU time for cycle= 4005 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88511e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4006 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.61e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4006 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27248e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 4007 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.95e-14 |ddm|= 2.89e-15 + CPU time for cycle= 4007 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.45823e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 4008 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.85e-14 |ddm|= 3.44e-15 + CPU time for cycle= 4008 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70917e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 4009 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.82e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4009 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.32807e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4010 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.7e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4010 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4011 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 1.77e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4011 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.86287e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 4012 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.99e-14 |ddm|= 4.4e-15 + CPU time for cycle= 4012 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07974e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4013 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.47e-14 |ddm|= 4.88e-15 + CPU time for cycle= 4013 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80641e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058757 +cycle= 4014 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.98e-14 |ddm|= 6.12e-15 + CPU time for cycle= 4014 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.58826e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 4015 E= -74.796718391679 delta_E= 0 |g|= 3.53e-14 |ddm|= 7.33e-15 + CPU time for cycle= 4015 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.11777e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 4016 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.58e-14 |ddm|= 1.52e-14 + CPU time for cycle= 4016 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.14701e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 4017 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.94e-14 |ddm|= 6.33e-15 + CPU time for cycle= 4017 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79374e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058725 +cycle= 4018 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.75e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4018 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.23739e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4019 E= -74.7967183916789 delta_E= 0 |g|= 3.17e-14 |ddm|= 6e-15 + CPU time for cycle= 4019 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53899e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4020 E= -74.7967183916789 delta_E= 0 |g|= 3.71e-14 |ddm|= 1.22e-14 + CPU time for cycle= 4020 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01527e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605875 +cycle= 4021 E= -74.7967183916789 delta_E= 0 |g|= 3.63e-14 |ddm|= 1.07e-14 + CPU time for cycle= 4021 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25482e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 4022 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.9e-14 |ddm|= 3.44e-15 + CPU time for cycle= 4022 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53201e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 4023 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 4.15e-14 |ddm|= 6.33e-15 + CPU time for cycle= 4023 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42984e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4024 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.67e-14 |ddm|= 1.6e-14 + CPU time for cycle= 4024 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4025 E= -74.796718391679 delta_E= 0 |g|= 5.26e-14 |ddm|= 1.71e-14 + CPU time for cycle= 4025 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.49098e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4026 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.29e-14 |ddm|= 3.44e-15 + CPU time for cycle= 4026 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02691e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4027 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.49e-14 |ddm|= 1.42e-14 + CPU time for cycle= 4027 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50796e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058747 +cycle= 4028 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.44e-14 |ddm|= 6.55e-15 + CPU time for cycle= 4028 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.73241e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058757 +cycle= 4029 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.19e-14 |ddm|= 8.44e-15 + CPU time for cycle= 4029 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.83079e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4030 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.75e-14 |ddm|= 9.77e-15 + CPU time for cycle= 4030 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 4031 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.7e-14 |ddm|= 1.42e-14 + CPU time for cycle= 4031 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 4032 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.56e-14 |ddm|= 4.44e-15 + CPU time for cycle= 4032 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49047e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 4033 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.22e-14 |ddm|= 8.77e-15 + CPU time for cycle= 4033 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43421e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 4034 E= -74.7967183916789 delta_E= 0 |g|= 2.74e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4034 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.25679e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 4035 E= -74.7967183916789 delta_E= 0 |g|= 2.2e-14 |ddm|= 6.11e-15 + CPU time for cycle= 4035 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.09017e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 4036 E= -74.7967183916789 delta_E= 0 |g|= 2.94e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4036 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65847e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4037 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.64e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4037 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6275e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4038 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.39e-14 |ddm|= 5.55e-15 + CPU time for cycle= 4038 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.7097e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 4039 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.48e-14 |ddm|= 1.09e-14 + CPU time for cycle= 4039 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.64206e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 4040 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.36e-14 |ddm|= 9.44e-15 + CPU time for cycle= 4040 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.53489e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605876 +cycle= 4041 E= -74.796718391679 delta_E= 0 |g|= 2.07e-14 |ddm|= 9.44e-15 + CPU time for cycle= 4041 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.30028e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4042 E= -74.796718391679 delta_E= 2.84e-14 |g|= 5.29e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4042 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57995e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 4043 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 6.26e-14 |ddm|= 1.55e-14 + CPU time for cycle= 4043 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63208e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4044 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.67e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4044 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.82095e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4045 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.17e-14 |ddm|= 6.55e-15 + CPU time for cycle= 4045 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9418e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 4046 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.7e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4046 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9417e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4047 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.86e-14 |ddm|= 6e-15 + CPU time for cycle= 4047 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.16093e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4048 E= -74.7967183916789 delta_E= 0 |g|= 3.82e-14 |ddm|= 1.31e-14 + CPU time for cycle= 4048 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26694e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 4049 E= -74.7967183916789 delta_E= 0 |g|= 2.38e-14 |ddm|= 1.31e-14 + CPU time for cycle= 4049 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.01184e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4050 E= -74.7967183916789 delta_E= 0 |g|= 3.04e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4050 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.34568e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4051 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.68e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4051 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27473e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 4052 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.05e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4052 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5782e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 4053 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.57e-14 |ddm|= 5.77e-15 + CPU time for cycle= 4053 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46949e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4054 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.03e-14 |ddm|= 4.88e-15 + CPU time for cycle= 4054 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.70006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4055 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.9e-14 |ddm|= 6e-15 + CPU time for cycle= 4055 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.47107e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 4056 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.38e-14 |ddm|= 3.66e-15 + CPU time for cycle= 4056 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70436e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4057 E= -74.796718391679 delta_E= 0 |g|= 3.07e-14 |ddm|= 3.22e-15 + CPU time for cycle= 4057 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.01673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4058 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3e-14 |ddm|= 6.44e-15 + CPU time for cycle= 4058 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.2054e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058747 +cycle= 4059 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.11e-14 |ddm|= 1.33e-14 + CPU time for cycle= 4059 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4060 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.33e-14 |ddm|= 1.13e-14 + CPU time for cycle= 4060 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.3177e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4061 E= -74.796718391679 delta_E= 0 |g|= 2e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4061 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.43251e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 4062 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.51e-14 |ddm|= 1.6e-14 + CPU time for cycle= 4062 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45197e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 4063 E= -74.796718391679 delta_E= 0 |g|= 2.09e-14 |ddm|= 1.34e-15 + CPU time for cycle= 4063 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.06553e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4064 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.24e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4064 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3524e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4065 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.05e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4065 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.62973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 4066 E= -74.796718391679 delta_E= 0 |g|= 2.68e-14 |ddm|= 2.91e-15 + CPU time for cycle= 4066 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.46812e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 4067 E= -74.796718391679 delta_E= 0 |g|= 3.28e-14 |ddm|= 6.99e-15 + CPU time for cycle= 4067 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21319e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4068 E= -74.796718391679 delta_E= 0 |g|= 2.1e-14 |ddm|= 3.55e-15 + CPU time for cycle= 4068 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.358e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4069 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.54e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4069 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.56756e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4070 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.64e-14 |ddm|= 1.2e-14 + CPU time for cycle= 4070 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.47101e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 4071 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.66e-14 |ddm|= 3e-15 + CPU time for cycle= 4071 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4072 E= -74.796718391679 delta_E= 0 |g|= 4.64e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4072 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.56113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 4073 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.99e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4073 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.47807e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 4074 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.71e-14 |ddm|= 1.09e-14 + CPU time for cycle= 4074 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.82688e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4075 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.11e-14 |ddm|= 1.93e-14 + CPU time for cycle= 4075 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33633e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 4076 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.1e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4076 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24607e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4077 E= -74.796718391679 delta_E= 0 |g|= 3.92e-14 |ddm|= 5.22e-15 + CPU time for cycle= 4077 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34604e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 4078 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.74e-14 |ddm|= 4.76e-15 + CPU time for cycle= 4078 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46651e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4079 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2e-14 |ddm|= 4.15e-15 + CPU time for cycle= 4079 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92094e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 4080 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.64e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4080 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49908e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 4081 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.97e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4081 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.42589e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 4082 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.69e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4082 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.78889e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4083 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.43e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4083 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4084 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.26e-14 |ddm|= 7.66e-15 + CPU time for cycle= 4084 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.56791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 4085 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.72e-14 |ddm|= 9.55e-15 + CPU time for cycle= 4085 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.8531e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 4086 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.25e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4086 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.46633e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4087 E= -74.796718391679 delta_E= -2.84e-14 |g|= 6.48e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4087 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.55563e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4088 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.87e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4088 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.80271e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4089 E= -74.7967183916789 delta_E= 0 |g|= 3.15e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4089 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.70723e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058722 +cycle= 4090 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.88e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4090 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.00678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4091 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.4e-14 |ddm|= 1.02e-14 + CPU time for cycle= 4091 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.1237e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 4092 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.19e-14 |ddm|= 1.01e-14 + CPU time for cycle= 4092 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.31192e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4093 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.06e-14 |ddm|= 1.22e-14 + CPU time for cycle= 4093 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.94963e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4094 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.88e-14 |ddm|= 1.78e-15 + CPU time for cycle= 4094 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.15699e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4095 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.28e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4095 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.41022e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 4096 E= -74.796718391679 delta_E= 0 |g|= 1.82e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4096 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66255e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4097 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.33e-14 |ddm|= 2.44e-15 + CPU time for cycle= 4097 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24609e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4098 E= -74.796718391679 delta_E= 0 |g|= 3.79e-14 |ddm|= 1.29e-14 + CPU time for cycle= 4098 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.84005e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4099 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.63e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4099 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.25564e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 4100 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.95e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4100 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.44621e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 4101 E= -74.796718391679 delta_E= 0 |g|= 3.58e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4101 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.24678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4102 E= -74.796718391679 delta_E= 0 |g|= 2.71e-14 |ddm|= 1.71e-14 + CPU time for cycle= 4102 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.56628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 4103 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.41e-14 |ddm|= 1.53e-14 + CPU time for cycle= 4103 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.15217e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4104 E= -74.796718391679 delta_E= 0 |g|= 2.21e-14 |ddm|= 1.2e-14 + CPU time for cycle= 4104 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.69481e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4105 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.33e-14 |ddm|= 1.33e-14 + CPU time for cycle= 4105 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.59602e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4106 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.12e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4106 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17936e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4107 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.73e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4107 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.77348e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 4108 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.57e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4108 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.60017e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4109 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.48e-14 |ddm|= 1.54e-14 + CPU time for cycle= 4109 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05028e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4110 E= -74.796718391679 delta_E= 0 |g|= 2.39e-14 |ddm|= 4e-15 + CPU time for cycle= 4110 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.02407e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4111 E= -74.796718391679 delta_E= 0 |g|= 2.07e-14 |ddm|= 2.22e-15 + CPU time for cycle= 4111 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.31668e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 4112 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.29e-14 |ddm|= 4.33e-15 + CPU time for cycle= 4112 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.9196e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4113 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.14e-14 |ddm|= 4.77e-15 + CPU time for cycle= 4113 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.64023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4114 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.92e-14 |ddm|= 7.88e-15 + CPU time for cycle= 4114 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.56756e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4115 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.25e-14 |ddm|= 6.33e-15 + CPU time for cycle= 4115 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 4116 E= -74.796718391679 delta_E= 0 |g|= 2.88e-14 |ddm|= 5.77e-15 + CPU time for cycle= 4116 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43664e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 4117 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.69e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4117 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90411e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4118 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.37e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4118 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.51173e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 4119 E= -74.7967183916789 delta_E= 0 |g|= 2.99e-14 |ddm|= 9.55e-15 + CPU time for cycle= 4119 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.5174e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4120 E= -74.7967183916789 delta_E= 0 |g|= 4.22e-14 |ddm|= 5.55e-15 + CPU time for cycle= 4120 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.82219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4121 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.89e-14 |ddm|= 5.55e-15 + CPU time for cycle= 4121 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93524e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081338 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058693 +cycle= 4122 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.16e-14 |ddm|= 1.42e-14 + CPU time for cycle= 4122 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4123 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.03e-14 |ddm|= 1.33e-14 + CPU time for cycle= 4123 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.38569e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4124 E= -74.796718391679 delta_E= 0 |g|= 2.93e-14 |ddm|= 8.44e-15 + CPU time for cycle= 4124 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35636e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4125 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.46e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4125 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.41648e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4126 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.87e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4126 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0825e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4127 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.11e-14 |ddm|= 1.98e-14 + CPU time for cycle= 4127 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.51977e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 4128 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.68e-14 |ddm|= 2.48e-15 + CPU time for cycle= 4128 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.6783e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4129 E= -74.796718391679 delta_E= 0 |g|= 2e-14 |ddm|= 2.55e-15 + CPU time for cycle= 4129 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.06782e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4130 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.29e-14 |ddm|= 8.33e-15 + CPU time for cycle= 4130 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22111e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4131 E= -74.796718391679 delta_E= 0 |g|= 2.89e-14 |ddm|= 6.88e-15 + CPU time for cycle= 4131 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05913e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4132 E= -74.796718391679 delta_E= 0 |g|= 2.02e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4132 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.93284e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4133 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.27e-14 |ddm|= 1.09e-14 + CPU time for cycle= 4133 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.27134e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4134 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.92e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4134 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.06148e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177376 Ecoul = 28.379929926058704 +cycle= 4135 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.74e-14 |ddm|= 6.33e-15 + CPU time for cycle= 4135 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93193e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4136 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.74e-14 |ddm|= 1.22e-14 + CPU time for cycle= 4136 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83827e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4137 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.72e-14 |ddm|= 5e-15 + CPU time for cycle= 4137 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.13197e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4138 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.34e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4138 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.03704e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4139 E= -74.796718391679 delta_E= 0 |g|= 2.15e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4139 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4140 E= -74.796718391679 delta_E= 0 |g|= 3.1e-14 |ddm|= 2.66e-15 + CPU time for cycle= 4140 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.25178e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4141 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.07e-14 |ddm|= 4.88e-15 + CPU time for cycle= 4141 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45657e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 4142 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.21e-14 |ddm|= 1.63e-15 + CPU time for cycle= 4142 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64926e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4143 E= -74.796718391679 delta_E= 0 |g|= 2.51e-14 |ddm|= 5.77e-15 + CPU time for cycle= 4143 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.09883e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 4144 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.93e-14 |ddm|= 1.03e-14 + CPU time for cycle= 4144 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00168e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4145 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.94e-14 |ddm|= 1.6e-14 + CPU time for cycle= 4145 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63325e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4146 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.5e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4146 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.84091e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4147 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.81e-14 |ddm|= 2e-15 + CPU time for cycle= 4147 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60487e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 4148 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.06e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4148 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46218e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4149 E= -74.796718391679 delta_E= 0 |g|= 3.91e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4149 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4150 E= -74.796718391679 delta_E= 0 |g|= 3.93e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4150 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.60903e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4151 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.12e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4151 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.99215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4152 E= -74.796718391679 delta_E= 0 |g|= 5.41e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4152 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.67163e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 4153 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.38e-14 |ddm|= 6.99e-15 + CPU time for cycle= 4153 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4137e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4154 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.2e-14 |ddm|= 1.44e-15 + CPU time for cycle= 4154 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80404e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4155 E= -74.796718391679 delta_E= 0 |g|= 4.11e-14 |ddm|= 2.89e-15 + CPU time for cycle= 4155 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.368e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4156 E= -74.796718391679 delta_E= 0 |g|= 3.85e-14 |ddm|= 2.75e-15 + CPU time for cycle= 4156 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28735e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 4157 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.9e-14 |ddm|= 1.98e-15 + CPU time for cycle= 4157 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.89004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 4158 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.59e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4158 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81952e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4159 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.69e-14 |ddm|= 4.44e-15 + CPU time for cycle= 4159 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.22083e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4160 E= -74.796718391679 delta_E= 0 |g|= 4.61e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4160 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85258e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4161 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.75e-14 |ddm|= 4e-15 + CPU time for cycle= 4161 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02473e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4162 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.33e-14 |ddm|= 2.22e-15 + CPU time for cycle= 4162 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.76022e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 4163 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.96e-14 |ddm|= 9.55e-15 + CPU time for cycle= 4163 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.83383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 4164 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.24e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4164 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15831e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4165 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.22e-14 |ddm|= 1.22e-14 + CPU time for cycle= 4165 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.91406e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4166 E= -74.796718391679 delta_E= 0 |g|= 7.18e-14 |ddm|= 1.39e-14 + CPU time for cycle= 4166 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.73338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 4167 E= -74.796718391679 delta_E= 0 |g|= 3.49e-14 |ddm|= 1.11e-14 + CPU time for cycle= 4167 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36207e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4168 E= -74.796718391679 delta_E= 0 |g|= 3.84e-14 |ddm|= 2.29e-15 + CPU time for cycle= 4168 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.06694e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 4169 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.63e-14 |ddm|= 1.38e-14 + CPU time for cycle= 4169 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.28465e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4170 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.64e-14 |ddm|= 8.66e-15 + CPU time for cycle= 4170 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.18526e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 4171 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.54e-14 |ddm|= 2e-15 + CPU time for cycle= 4171 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88002e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4172 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.55e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4172 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21659e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 4173 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.29e-14 |ddm|= 2.09e-14 + CPU time for cycle= 4173 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.87852e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4174 E= -74.7967183916789 delta_E= 0 |g|= 1.88e-14 |ddm|= 1.67e-14 + CPU time for cycle= 4174 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3628e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4175 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.51e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4175 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45834e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4176 E= -74.796718391679 delta_E= 0 |g|= 3.16e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4176 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85738e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 4177 E= -74.796718391679 delta_E= 0 |g|= 4.32e-14 |ddm|= 3.11e-15 + CPU time for cycle= 4177 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.94341e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4178 E= -74.796718391679 delta_E= 0 |g|= 4.62e-14 |ddm|= 6e-15 + CPU time for cycle= 4178 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.14915e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4179 E= -74.796718391679 delta_E= 0 |g|= 4.26e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4179 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.40911e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4180 E= -74.796718391679 delta_E= 0 |g|= 2.49e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4180 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.90632e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4181 E= -74.796718391679 delta_E= 0 |g|= 4.17e-14 |ddm|= 3.55e-15 + CPU time for cycle= 4181 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.08145e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4182 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.87e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4182 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.82619e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 4183 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.16e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4183 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.65416e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 4184 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.77e-14 |ddm|= 2.89e-15 + CPU time for cycle= 4184 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.24089e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4185 E= -74.796718391679 delta_E= 4.26e-14 |g|= 4.29e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4185 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.10673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4186 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.74e-14 |ddm|= 1.78e-15 + CPU time for cycle= 4186 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.55989e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4187 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.71e-14 |ddm|= 2.55e-15 + CPU time for cycle= 4187 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05504e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4188 E= -74.796718391679 delta_E= 0 |g|= 1.46e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4188 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5692e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058704 +cycle= 4189 E= -74.796718391679 delta_E= 0 |g|= 2.29e-14 |ddm|= 9.33e-15 + CPU time for cycle= 4189 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177376 Ecoul = 28.37992992605869 +cycle= 4190 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.6e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4190 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.31189e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4191 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.67e-14 |ddm|= 2.22e-15 + CPU time for cycle= 4191 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.05026e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 4192 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.28e-14 |ddm|= 4e-15 + CPU time for cycle= 4192 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.68503e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4193 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.4e-14 |ddm|= 4e-15 + CPU time for cycle= 4193 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.87024e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 4194 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.89e-14 |ddm|= 9.77e-15 + CPU time for cycle= 4194 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.69131e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4195 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.91e-14 |ddm|= 5.55e-15 + CPU time for cycle= 4195 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15582e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4196 E= -74.796718391679 delta_E= 0 |g|= 4.64e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4196 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.16783e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4197 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.22e-14 |ddm|= 1.2e-14 + CPU time for cycle= 4197 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89255e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4198 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.74e-14 |ddm|= 3.66e-15 + CPU time for cycle= 4198 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.65345e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4199 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.54e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4199 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.67077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4200 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.26e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4200 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.07313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4201 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.39e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4201 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.57804e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4202 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.69e-14 |ddm|= 6.99e-15 + CPU time for cycle= 4202 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1496e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 4203 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.2e-14 |ddm|= 1.27e-14 + CPU time for cycle= 4203 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4204 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.43e-14 |ddm|= 1.22e-14 + CPU time for cycle= 4204 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57945e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4205 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.2e-14 |ddm|= 9.33e-15 + CPU time for cycle= 4205 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.51209e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4206 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.97e-14 |ddm|= 9.33e-15 + CPU time for cycle= 4206 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.08337e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4207 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.72e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4207 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.88794e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4208 E= -74.796718391679 delta_E= 0 |g|= 3.3e-14 |ddm|= 8.44e-15 + CPU time for cycle= 4208 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.48972e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 4209 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.25e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4209 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.21518e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4210 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.74e-14 |ddm|= 1.47e-14 + CPU time for cycle= 4210 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.11639e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4211 E= -74.796718391679 delta_E= 0 |g|= 3.69e-14 |ddm|= 1.04e-14 + CPU time for cycle= 4211 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.69542e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4212 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.16e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4212 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.82279e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4213 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.24e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4213 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.82816e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 4214 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 5.17e-14 |ddm|= 1.38e-14 + CPU time for cycle= 4214 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.27323e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 4215 E= -74.796718391679 delta_E= -2.84e-14 |g|= 6.06e-14 |ddm|= 7.66e-15 + CPU time for cycle= 4215 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.96096e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4216 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.43e-14 |ddm|= 6e-15 + CPU time for cycle= 4216 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.72411e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 4217 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.79e-14 |ddm|= 1.2e-14 + CPU time for cycle= 4217 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96906e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4218 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.04e-14 |ddm|= 2.55e-15 + CPU time for cycle= 4218 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.65435e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4219 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.34e-14 |ddm|= 3.08e-15 + CPU time for cycle= 4219 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.77783e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4220 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.79e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4220 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.29136e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226062 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4221 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.46e-14 |ddm|= 5.91e-15 + CPU time for cycle= 4221 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.33896e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4222 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.57e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4222 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.04383e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4223 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.47e-14 |ddm|= 2.22e-15 + CPU time for cycle= 4223 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41126e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4224 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.42e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4224 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93729e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4225 E= -74.796718391679 delta_E= 0 |g|= 3.86e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4225 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.80167e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 4226 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.19e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4226 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.88793e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058765 +cycle= 4227 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.93e-14 |ddm|= 1.78e-15 + CPU time for cycle= 4227 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49729e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4228 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.65e-14 |ddm|= 2.33e-15 + CPU time for cycle= 4228 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22596e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058747 +cycle= 4229 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.22e-14 |ddm|= 2.22e-15 + CPU time for cycle= 4229 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.34551e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4230 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.38e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4230 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.43489e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4231 E= -74.796718391679 delta_E= 0 |g|= 2.56e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4231 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32019e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4232 E= -74.796718391679 delta_E= 0 |g|= 1.53e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4232 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.14279e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 4233 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.51e-14 |ddm|= 6.11e-15 + CPU time for cycle= 4233 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.2623e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4234 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.25e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4234 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12188e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 4235 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.7e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4235 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.45777e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4236 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.4e-14 |ddm|= 6.11e-15 + CPU time for cycle= 4236 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17476e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4237 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.08e-14 |ddm|= 4.44e-15 + CPU time for cycle= 4237 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.46036e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4238 E= -74.796718391679 delta_E= 0 |g|= 3e-14 |ddm|= 3.55e-15 + CPU time for cycle= 4238 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.84942e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4239 E= -74.796718391679 delta_E= 0 |g|= 1.98e-14 |ddm|= 3.11e-15 + CPU time for cycle= 4239 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.10335e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4240 E= -74.796718391679 delta_E= 0 |g|= 2.85e-14 |ddm|= 4.88e-15 + CPU time for cycle= 4240 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77365e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4241 E= -74.796718391679 delta_E= 0 |g|= 2.12e-14 |ddm|= 2.66e-15 + CPU time for cycle= 4241 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.9335e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4242 E= -74.796718391679 delta_E= 0 |g|= 3.43e-14 |ddm|= 1.07e-14 + CPU time for cycle= 4242 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.58752e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058768 +cycle= 4243 E= -74.796718391679 delta_E= 0 |g|= 3.9e-14 |ddm|= 5.66e-15 + CPU time for cycle= 4243 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.9297e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 4244 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.87e-14 |ddm|= 9.1e-15 + CPU time for cycle= 4244 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.16968e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4245 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.77e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4245 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.45946e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 4246 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.19e-14 |ddm|= 3.11e-15 + CPU time for cycle= 4246 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.06191e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4247 E= -74.796718391679 delta_E= 0 |g|= 3.14e-14 |ddm|= 2.66e-15 + CPU time for cycle= 4247 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.41682e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 4248 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.16e-14 |ddm|= 1.42e-14 + CPU time for cycle= 4248 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42663e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 4249 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.35e-14 |ddm|= 2.22e-15 + CPU time for cycle= 4249 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.75323e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4250 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.87e-14 |ddm|= 9.66e-15 + CPU time for cycle= 4250 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48901e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4251 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.12e-14 |ddm|= 3.36e-15 + CPU time for cycle= 4251 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.72761e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4252 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.43e-14 |ddm|= 9.33e-15 + CPU time for cycle= 4252 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.47211e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4253 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.35e-14 |ddm|= 6.99e-15 + CPU time for cycle= 4253 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.2392e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4254 E= -74.796718391679 delta_E= 0 |g|= 2.34e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4254 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.58368e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4255 E= -74.796718391679 delta_E= 0 |g|= 3.49e-14 |ddm|= 7.44e-15 + CPU time for cycle= 4255 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.19651e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 4256 E= -74.796718391679 delta_E= 0 |g|= 1.93e-14 |ddm|= 3.44e-15 + CPU time for cycle= 4256 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90114e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4257 E= -74.796718391679 delta_E= 0 |g|= 3.07e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4257 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4258 E= -74.796718391679 delta_E= 0 |g|= 4.18e-14 |ddm|= 6.55e-15 + CPU time for cycle= 4258 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 4259 E= -74.796718391679 delta_E= 0 |g|= 2.38e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4259 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.63541e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4260 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.86e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4260 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15674e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 4261 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.63e-14 |ddm|= 1.01e-14 + CPU time for cycle= 4261 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.36998e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 4262 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.84e-14 |ddm|= 3.31e-15 + CPU time for cycle= 4262 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43562e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 4263 E= -74.7967183916789 delta_E= 0 |g|= 3.34e-14 |ddm|= 4e-15 + CPU time for cycle= 4263 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.74287e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4264 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.27e-14 |ddm|= 5.77e-15 + CPU time for cycle= 4264 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.18619e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058704 +cycle= 4265 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.18e-14 |ddm|= 2.78e-15 + CPU time for cycle= 4265 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6482e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 4266 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 2.64e-14 |ddm|= 5.77e-15 + CPU time for cycle= 4266 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.94204e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4267 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.24e-14 |ddm|= 3.55e-15 + CPU time for cycle= 4267 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92531e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4268 E= -74.796718391679 delta_E= 0 |g|= 3.73e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4268 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4269 E= -74.796718391679 delta_E= 0 |g|= 4.16e-14 |ddm|= 3.11e-15 + CPU time for cycle= 4269 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92789e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4270 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.31e-14 |ddm|= 1.22e-14 + CPU time for cycle= 4270 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058736 +cycle= 4271 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.91e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4271 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.96723e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4272 E= -74.796718391679 delta_E= 4.26e-14 |g|= 2.12e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4272 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60801e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 4273 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.71e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4273 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.17762e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4274 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.12e-14 |ddm|= 5.44e-15 + CPU time for cycle= 4274 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.583e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4275 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.91e-14 |ddm|= 9.99e-15 + CPU time for cycle= 4275 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12791e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4276 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.96e-14 |ddm|= 2.79e-15 + CPU time for cycle= 4276 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.26959e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 4277 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.67e-14 |ddm|= 5.77e-15 + CPU time for cycle= 4277 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.20026e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4278 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.99e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4278 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.60136e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 4279 E= -74.796718391679 delta_E= 0 |g|= 4.48e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4279 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53772e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4280 E= -74.796718391679 delta_E= 0 |g|= 6.36e-14 |ddm|= 1.67e-14 + CPU time for cycle= 4280 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.5148e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4281 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.08e-14 |ddm|= 8.22e-15 + CPU time for cycle= 4281 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79616e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4282 E= -74.796718391679 delta_E= 0 |g|= 4.73e-14 |ddm|= 5.22e-15 + CPU time for cycle= 4282 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.79502e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 4283 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.36e-14 |ddm|= 1.03e-14 + CPU time for cycle= 4283 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.08412e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4284 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.19e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4284 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.7058e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4285 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.23e-14 |ddm|= 8.44e-15 + CPU time for cycle= 4285 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47873e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4286 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.8e-14 |ddm|= 3.22e-15 + CPU time for cycle= 4286 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43777e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 4287 E= -74.796718391679 delta_E= 0 |g|= 3.29e-14 |ddm|= 1.4e-14 + CPU time for cycle= 4287 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12945e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4288 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.93e-14 |ddm|= 5.44e-15 + CPU time for cycle= 4288 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.2232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4289 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.08e-14 |ddm|= 6.99e-15 + CPU time for cycle= 4289 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.01859e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 4290 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.56e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4290 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.3322e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4291 E= -74.796718391679 delta_E= 0 |g|= 2.75e-14 |ddm|= 4.62e-15 + CPU time for cycle= 4291 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.66474e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4292 E= -74.796718391679 delta_E= 0 |g|= 4.61e-14 |ddm|= 1.04e-14 + CPU time for cycle= 4292 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79134e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058743 +cycle= 4293 E= -74.796718391679 delta_E= 0 |g|= 3.59e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4293 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.19896e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 4294 E= -74.796718391679 delta_E= 0 |g|= 4.94e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4294 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.5412e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4295 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.17e-14 |ddm|= 1.13e-14 + CPU time for cycle= 4295 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79749e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4296 E= -74.796718391679 delta_E= 0 |g|= 2.73e-14 |ddm|= 7.77e-15 + CPU time for cycle= 4296 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.60567e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4297 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.9e-14 |ddm|= 8.44e-15 + CPU time for cycle= 4297 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77664e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4298 E= -74.796718391679 delta_E= -5.68e-14 |g|= 2.44e-14 |ddm|= 1.05e-14 + CPU time for cycle= 4298 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.31874e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 4299 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.04e-14 |ddm|= 5.88e-15 + CPU time for cycle= 4299 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92111e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4300 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.41e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4300 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3954e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 4301 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.63e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4301 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.7036e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4302 E= -74.7967183916789 delta_E= 0 |g|= 1.61e-14 |ddm|= 2.66e-15 + CPU time for cycle= 4302 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53159e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4303 E= -74.7967183916789 delta_E= 0 |g|= 2.63e-14 |ddm|= 2.22e-15 + CPU time for cycle= 4303 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48211e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4304 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.09e-14 |ddm|= 2.49e-15 + CPU time for cycle= 4304 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.73627e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4305 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.88e-14 |ddm|= 5.66e-15 + CPU time for cycle= 4305 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44442e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4306 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.04e-14 |ddm|= 8.66e-15 + CPU time for cycle= 4306 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87878e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4307 E= -74.796718391679 delta_E= 0 |g|= 3.85e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4307 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.50414e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4308 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.35e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4308 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61447e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 4309 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.31e-14 |ddm|= 1.24e-14 + CPU time for cycle= 4309 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61687e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4310 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.81e-14 |ddm|= 1.43e-14 + CPU time for cycle= 4310 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.88759e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4311 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.19e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4311 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.89049e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 4312 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.1e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4312 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.61109e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4313 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.81e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4313 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72411e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4314 E= -74.796718391679 delta_E= 0 |g|= 2.73e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4314 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75066e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 4315 E= -74.796718391679 delta_E= 0 |g|= 4.34e-14 |ddm|= 7.22e-15 + CPU time for cycle= 4315 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78585e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 4316 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 5.27e-14 |ddm|= 3.55e-15 + CPU time for cycle= 4316 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.30034e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4317 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.15e-14 |ddm|= 4e-15 + CPU time for cycle= 4317 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32833e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 4318 E= -74.796718391679 delta_E= 0 |g|= 2.42e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4318 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.30338e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 4319 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.06e-14 |ddm|= 8.1e-15 + CPU time for cycle= 4319 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.72176e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 4320 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.69e-14 |ddm|= 2e-15 + CPU time for cycle= 4320 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51039e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058743 +cycle= 4321 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 1.68e-14 |ddm|= 8.22e-15 + CPU time for cycle= 4321 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02852e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058725 +cycle= 4322 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.06e-14 |ddm|= 1.29e-14 + CPU time for cycle= 4322 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55764e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4323 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.53e-14 |ddm|= 5.04e-15 + CPU time for cycle= 4323 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.04226e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4324 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.25e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4324 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.86154e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 4325 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.07e-14 |ddm|= 6e-15 + CPU time for cycle= 4325 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.54551e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058736 +cycle= 4326 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.25e-14 |ddm|= 3.42e-15 + CPU time for cycle= 4326 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.00759e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4327 E= -74.796718391679 delta_E= -5.68e-14 |g|= 4.36e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4327 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59292e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4328 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 5.03e-14 |ddm|= 6.33e-15 + CPU time for cycle= 4328 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.7437e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4329 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.49e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4329 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59896e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4330 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.25e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4330 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64533e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4331 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.36e-14 |ddm|= 1.31e-14 + CPU time for cycle= 4331 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.62794e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058693 +cycle= 4332 E= -74.796718391679 delta_E= 0 |g|= 4.22e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4332 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.49613e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4333 E= -74.796718391679 delta_E= 0 |g|= 3.26e-14 |ddm|= 3.55e-15 + CPU time for cycle= 4333 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.35833e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4334 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.08e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4334 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55868e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4335 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.11e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4335 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.21856e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 4336 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.35e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4336 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.2581e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605875 +cycle= 4337 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.87e-14 |ddm|= 1.75e-14 + CPU time for cycle= 4337 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.16895e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4338 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.06e-14 |ddm|= 1.58e-14 + CPU time for cycle= 4338 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.52317e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4339 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.95e-14 |ddm|= 3.01e-15 + CPU time for cycle= 4339 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.03154e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4340 E= -74.796718391679 delta_E= 0 |g|= 3.99e-14 |ddm|= 2.78e-15 + CPU time for cycle= 4340 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.008e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4341 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.5e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4341 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.22962e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4342 E= -74.796718391679 delta_E= 0 |g|= 3.88e-14 |ddm|= 1.04e-14 + CPU time for cycle= 4342 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.34415e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4343 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.15e-14 |ddm|= 3.55e-15 + CPU time for cycle= 4343 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.56387e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058708 +cycle= 4344 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.03e-14 |ddm|= 3e-15 + CPU time for cycle= 4344 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.35774e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605872 +cycle= 4345 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 3.62e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4345 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.9985e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 4346 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.42e-14 |ddm|= 1.89e-15 + CPU time for cycle= 4346 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49181e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4347 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.62e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4347 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.51536e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4348 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.62e-14 |ddm|= 5.55e-15 + CPU time for cycle= 4348 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98031e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4349 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.65e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4349 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=8.32923e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4350 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.09e-14 |ddm|= 2.66e-15 + CPU time for cycle= 4350 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.30548e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4351 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.72e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4351 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1997e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 4352 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.89e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4352 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51951e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 4353 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.9e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4353 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99756e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4354 E= -74.796718391679 delta_E= 0 |g|= 4.5e-14 |ddm|= 8.22e-15 + CPU time for cycle= 4354 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.94301e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4355 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.26e-14 |ddm|= 9.55e-15 + CPU time for cycle= 4355 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0586e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605871 +cycle= 4356 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.62e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4356 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.65138e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4357 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.24e-14 |ddm|= 9.77e-15 + CPU time for cycle= 4357 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.44077e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4358 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.18e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4358 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.16193e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 4359 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.43e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4359 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87139e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058715 +cycle= 4360 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.36e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4360 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.58158e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 4361 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.23e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4361 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.8393e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 4362 E= -74.796718391679 delta_E= 2.84e-14 |g|= 4.31e-14 |ddm|= 4.88e-15 + CPU time for cycle= 4362 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.82459e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4363 E= -74.796718391679 delta_E= 0 |g|= 3.17e-14 |ddm|= 9.55e-15 + CPU time for cycle= 4363 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5412e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 4364 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.2e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4364 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.79047e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4365 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.3e-14 |ddm|= 1.89e-15 + CPU time for cycle= 4365 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97439e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4366 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.62e-14 |ddm|= 2.92e-15 + CPU time for cycle= 4366 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3924e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058733 +cycle= 4367 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.85e-14 |ddm|= 6.33e-15 + CPU time for cycle= 4367 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74533e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4368 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.64e-14 |ddm|= 4e-15 + CPU time for cycle= 4368 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.8273e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4369 E= -74.796718391679 delta_E= -4.26e-14 |g|= 1.8e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4369 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.61829e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 4370 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 4.46e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4370 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.35918e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 4371 E= -74.7967183916789 delta_E= 0 |g|= 3.44e-14 |ddm|= 1.78e-15 + CPU time for cycle= 4371 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.05519e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4372 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.47e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4372 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.3052e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 4373 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.56e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4373 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.58439e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058693 +cycle= 4374 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.92e-14 |ddm|= 3.9e-15 + CPU time for cycle= 4374 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79097e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 4375 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.2e-14 |ddm|= 3.03e-15 + CPU time for cycle= 4375 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.0581e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 4376 E= -74.796718391679 delta_E= 0 |g|= 4.77e-14 |ddm|= 3.55e-15 + CPU time for cycle= 4376 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=6.17113e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4377 E= -74.796718391679 delta_E= 0 |g|= 2.42e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4377 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=1.94729e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 4378 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.41e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4378 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.16506e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4379 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4379 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.99678e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4380 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.26e-14 |ddm|= 1.13e-14 + CPU time for cycle= 4380 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85521e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4381 E= -74.796718391679 delta_E= 1.42e-14 |g|= 1.96e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4381 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.65884e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058722 +cycle= 4382 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.83e-14 |ddm|= 1.78e-15 + CPU time for cycle= 4382 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.21284e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058693 +cycle= 4383 E= -74.796718391679 delta_E= 4.26e-14 |g|= 4.39e-14 |ddm|= 4.88e-15 + CPU time for cycle= 4383 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.12101e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4384 E= -74.796718391679 delta_E= 0 |g|= 3.51e-14 |ddm|= 1.62e-14 + CPU time for cycle= 4384 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.51229e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4385 E= -74.796718391679 delta_E= -1.42e-14 |g|= 6.51e-14 |ddm|= 4e-15 + CPU time for cycle= 4385 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.66772e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 4386 E= -74.796718391679 delta_E= 0 |g|= 6.19e-14 |ddm|= 6.33e-15 + CPU time for cycle= 4386 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.11264e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.37992992605875 +cycle= 4387 E= -74.796718391679 delta_E= -1.42e-14 |g|= 6.64e-14 |ddm|= 2.89e-15 + CPU time for cycle= 4387 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.42301e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4388 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.63e-14 |ddm|= 1.13e-14 + CPU time for cycle= 4388 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.67242e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058743 +cycle= 4389 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.73e-14 |ddm|= 1.42e-14 + CPU time for cycle= 4389 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.26397e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 4390 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.57e-14 |ddm|= 8.66e-15 + CPU time for cycle= 4390 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.6526e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4391 E= -74.796718391679 delta_E= 0 |g|= 3.38e-14 |ddm|= 6e-15 + CPU time for cycle= 4391 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85397e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 4392 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.29e-14 |ddm|= 1.29e-14 + CPU time for cycle= 4392 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.02673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4393 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.86e-14 |ddm|= 1.58e-14 + CPU time for cycle= 4393 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83006e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4394 E= -74.796718391679 delta_E= 0 |g|= 2.49e-14 |ddm|= 5.55e-15 + CPU time for cycle= 4394 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.35407e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4395 E= -74.796718391679 delta_E= 0 |g|= 2.15e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4395 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33409e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4396 E= -74.796718391679 delta_E= 0 |g|= 1.61e-14 |ddm|= 3.44e-15 + CPU time for cycle= 4396 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.74373e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4397 E= -74.796718391679 delta_E= 0 |g|= 2.6e-14 |ddm|= 9.55e-15 + CPU time for cycle= 4397 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44068e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4398 E= -74.796718391679 delta_E= 0 |g|= 1.94e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4398 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.03819e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4399 E= -74.796718391679 delta_E= 0 |g|= 4.64e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4399 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09928e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605872 +cycle= 4400 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.29e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4400 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.94232e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4401 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.94e-14 |ddm|= 6.55e-15 + CPU time for cycle= 4401 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.19172e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 4402 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.77e-14 |ddm|= 1.42e-14 + CPU time for cycle= 4402 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.41284e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4403 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 1.75e-14 |ddm|= 1.08e-14 + CPU time for cycle= 4403 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.23312e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4404 E= -74.796718391679 delta_E= -5.68e-14 |g|= 1.45e-14 |ddm|= 9.21e-15 + CPU time for cycle= 4404 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.85365e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 4405 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.26e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4405 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16489e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4406 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.19e-14 |ddm|= 4.44e-15 + CPU time for cycle= 4406 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32558e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4407 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.18e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4407 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.89416e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 4408 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2e-14 |ddm|= 6.11e-15 + CPU time for cycle= 4408 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.32344e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4409 E= -74.796718391679 delta_E= 1.42e-14 |g|= 5.34e-14 |ddm|= 1.05e-14 + CPU time for cycle= 4409 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 4410 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.94e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4410 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81526e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 4411 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.29e-14 |ddm|= 5.77e-15 + CPU time for cycle= 4411 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09378e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4412 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.21e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4412 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 4413 E= -74.796718391679 delta_E= 0 |g|= 4.48e-14 |ddm|= 6.11e-15 + CPU time for cycle= 4413 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.70642e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 4414 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.44e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4414 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.24571e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 4415 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.71e-14 |ddm|= 8.66e-15 + CPU time for cycle= 4415 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45015e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4416 E= -74.796718391679 delta_E= 0 |g|= 3.3e-14 |ddm|= 2.66e-15 + CPU time for cycle= 4416 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.77446e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 4417 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.09e-14 |ddm|= 5.55e-15 + CPU time for cycle= 4417 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.28052e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4418 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.03e-14 |ddm|= 1.04e-14 + CPU time for cycle= 4418 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9451e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4419 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.19e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4419 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.19604e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4420 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.38e-14 |ddm|= 2.33e-15 + CPU time for cycle= 4420 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.578e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4421 E= -74.796718391679 delta_E= 0 |g|= 2.39e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4421 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66537e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605871 +cycle= 4422 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.04e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4422 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54319e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4423 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.35e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4423 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.49552e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4424 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.52e-14 |ddm|= 2.22e-15 + CPU time for cycle= 4424 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02369e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4425 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.12e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4425 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.1244e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058754 +cycle= 4426 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.07e-14 |ddm|= 1.38e-14 + CPU time for cycle= 4426 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.70812e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4427 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.09e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4427 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.93704e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 4428 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.02e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4428 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.36215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 4429 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.85e-14 |ddm|= 4.95e-15 + CPU time for cycle= 4429 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.9782e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605875 +cycle= 4430 E= -74.796718391679 delta_E= 0 |g|= 3.8e-14 |ddm|= 9.1e-15 + CPU time for cycle= 4430 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.67378e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4431 E= -74.796718391679 delta_E= 0 |g|= 1.59e-14 |ddm|= 3.11e-15 + CPU time for cycle= 4431 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80619e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 4432 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.43e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4432 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.87004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4433 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.55e-14 |ddm|= 6.77e-15 + CPU time for cycle= 4433 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50542e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607071 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447468 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607071 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4434 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.26e-14 |ddm|= 1.04e-14 + CPU time for cycle= 4434 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.46284e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4435 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.94e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4435 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.27686e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605871 +cycle= 4436 E= -74.7967183916789 delta_E= 0 |g|= 1.61e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4436 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.19046e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4437 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.02e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4437 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.74421e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 4438 E= -74.796718391679 delta_E= 0 |g|= 1.73e-14 |ddm|= 6.77e-15 + CPU time for cycle= 4438 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.91145e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +cycle= 4439 E= -74.796718391679 delta_E= 0 |g|= 4.14e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4439 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.36778e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4440 E= -74.796718391679 delta_E= 0 |g|= 3.63e-14 |ddm|= 4.77e-15 + CPU time for cycle= 4440 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.59397e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 4441 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.03e-14 |ddm|= 1.33e-14 + CPU time for cycle= 4441 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.10909e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058757 +cycle= 4442 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.42e-14 |ddm|= 2e-14 + CPU time for cycle= 4442 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.84234e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4443 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.63e-14 |ddm|= 4e-15 + CPU time for cycle= 4443 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.70396e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4444 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.65e-14 |ddm|= 2.66e-15 + CPU time for cycle= 4444 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.0242e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058736 +cycle= 4445 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4445 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.50086e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 4446 E= -74.796718391679 delta_E= 0 |g|= 2.17e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4446 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.63761e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4447 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.78e-14 |ddm|= 1.81e-15 + CPU time for cycle= 4447 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.52817e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4448 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.97e-14 |ddm|= 1.29e-14 + CPU time for cycle= 4448 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.08242e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4449 E= -74.796718391679 delta_E= 0 |g|= 2.17e-14 |ddm|= 1.09e-14 + CPU time for cycle= 4449 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.79048e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4450 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.67e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4450 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57376e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 4451 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.61e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4451 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.25022e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4452 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.98e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4452 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.7773e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.3799299260587 +cycle= 4453 E= -74.796718391679 delta_E= 0 |g|= 2.33e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4453 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71905e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4454 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.96e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4454 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.60111e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 4455 E= -74.796718391679 delta_E= -2.84e-14 |g|= 5.28e-14 |ddm|= 8.44e-15 + CPU time for cycle= 4455 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.25042e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4456 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.84e-14 |ddm|= 1.47e-14 + CPU time for cycle= 4456 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.28459e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4457 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.75e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4457 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.64461e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4458 E= -74.7967183916789 delta_E= 0 |g|= 2.3e-14 |ddm|= 2.96e-15 + CPU time for cycle= 4458 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.4936e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4459 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.67e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4459 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.36952e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4460 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.92e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4460 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.88004e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4461 E= -74.7967183916789 delta_E= 0 |g|= 2.82e-14 |ddm|= 2.44e-15 + CPU time for cycle= 4461 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.79723e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773762 Ecoul = 28.379929926058686 +cycle= 4462 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.84e-14 |ddm|= 1.2e-14 + CPU time for cycle= 4462 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.90141e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554697 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554697 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605872 +cycle= 4463 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.49e-14 |ddm|= 8.66e-15 + CPU time for cycle= 4463 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.0948e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 4464 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.92e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4464 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.53673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.3799299260587 +cycle= 4465 E= -74.7967183916789 delta_E= 0 |g|= 3.77e-14 |ddm|= 9.99e-15 + CPU time for cycle= 4465 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.35634e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081331 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4466 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.26e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4466 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.78437e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.19827759808133 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4467 E= -74.796718391679 delta_E= 0 |g|= 2.67e-14 |ddm|= 5.77e-15 + CPU time for cycle= 4467 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.26792e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4468 E= -74.796718391679 delta_E= 0 |g|= 3.75e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4468 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.28827e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 4469 E= -74.796718391679 delta_E= 0 |g|= 2.06e-14 |ddm|= 6.55e-15 + CPU time for cycle= 4469 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.54262e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4470 E= -74.796718391679 delta_E= 0 |g|= 3.23e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4470 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058704 +cycle= 4471 E= -74.796718391679 delta_E= 0 |g|= 3.66e-14 |ddm|= 1.22e-14 + CPU time for cycle= 4471 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.29869e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.3799299260587 +cycle= 4472 E= -74.796718391679 delta_E= 0 |g|= 3.44e-14 |ddm|= 5.88e-15 + CPU time for cycle= 4472 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.33893e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4473 E= -74.796718391679 delta_E= 0 |g|= 5.43e-14 |ddm|= 9.99e-15 + CPU time for cycle= 4473 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=5.97709e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058697 +cycle= 4474 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.12e-14 |ddm|= 1.12e-14 + CPU time for cycle= 4474 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.93315e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058733 +cycle= 4475 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.42e-14 |ddm|= 1.29e-14 + CPU time for cycle= 4475 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.23875e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4476 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.41e-14 |ddm|= 1.02e-14 + CPU time for cycle= 4476 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.51504e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4477 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.65e-14 |ddm|= 9.33e-15 + CPU time for cycle= 4477 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.80609e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 4478 E= -74.796718391679 delta_E= 0 |g|= 2.5e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4478 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.15076e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.3799299260587 +cycle= 4479 E= -74.796718391679 delta_E= 0 |g|= 4.3e-14 |ddm|= 5.44e-15 + CPU time for cycle= 4479 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.7491e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058693 +cycle= 4480 E= -74.796718391679 delta_E= 0 |g|= 3.7e-14 |ddm|= 1.89e-15 + CPU time for cycle= 4480 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.45701e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4481 E= -74.796718391679 delta_E= 0 |g|= 3.22e-14 |ddm|= 6e-15 + CPU time for cycle= 4481 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.09727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4482 E= -74.796718391679 delta_E= 0 |g|= 4.31e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4482 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.17448e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745122 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4483 E= -74.796718391679 delta_E= 0 |g|= 3.91e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4483 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.92038e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4484 E= -74.796718391679 delta_E= 0 |g|= 4.15e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4484 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.21154e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058733 +cycle= 4485 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.17e-14 |ddm|= 4e-15 + CPU time for cycle= 4485 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.6959e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545872 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4486 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.32e-14 |ddm|= 2.66e-15 + CPU time for cycle= 4486 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.98012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4487 E= -74.796718391679 delta_E= 0 |g|= 3.78e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4487 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.83505e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557211 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605873 +cycle= 4488 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.89e-14 |ddm|= 8.44e-15 + CPU time for cycle= 4488 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.88146e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4489 E= -74.796718391679 delta_E= 0 |g|= 3.59e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4489 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.41405e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.37992992605875 +cycle= 4490 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.22e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4490 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.61456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 4491 E= -74.7967183916789 delta_E= 7.11e-14 |g|= 3.61e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4491 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.153e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 4492 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.77e-14 |ddm|= 5.88e-15 + CPU time for cycle= 4492 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.81456e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4493 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.24e-14 |ddm|= 8.22e-15 + CPU time for cycle= 4493 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.97094e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 4494 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.37e-14 |ddm|= 7.55e-15 + CPU time for cycle= 4494 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.12308e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058708 +cycle= 4495 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.73e-14 |ddm|= 1.42e-14 + CPU time for cycle= 4495 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.33891e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 4496 E= -74.7967183916789 delta_E= 0 |g|= 3.03e-14 |ddm|= 5.66e-15 + CPU time for cycle= 4496 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.78296e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4497 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.49e-14 |ddm|= 8.22e-15 + CPU time for cycle= 4497 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89195e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554703 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554703 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.37992992605873 +cycle= 4498 E= -74.7967183916789 delta_E= 5.68e-14 |g|= 2.92e-14 |ddm|= 8.44e-15 + CPU time for cycle= 4498 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.65019e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 4499 E= -74.7967183916789 delta_E= -4.26e-14 |g|= 2.58e-14 |ddm|= 5.77e-15 + CPU time for cycle= 4499 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.85853e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 4500 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.37e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4500 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.01519e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4501 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.33e-14 |ddm|= 2.55e-15 + CPU time for cycle= 4501 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.24288e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4502 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.74e-14 |ddm|= 9.55e-15 + CPU time for cycle= 4502 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.26575e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4503 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.07e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4503 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.28999e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4504 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.59e-14 |ddm|= 4.88e-15 + CPU time for cycle= 4504 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.95799e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4505 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.8e-14 |ddm|= 3.82e-15 + CPU time for cycle= 4505 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.65601e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058715 +cycle= 4506 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.52e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4506 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89023e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605872 +cycle= 4507 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.12e-14 |ddm|= 3e-15 + CPU time for cycle= 4507 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.19973e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 4508 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.24e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4508 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.92752e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773763 Ecoul = 28.379929926058715 +cycle= 4509 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.73e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4509 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=7.62059e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607077 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607077 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 4510 E= -74.7967183916789 delta_E= 0 |g|= 3.2e-14 |ddm|= 3.81e-15 + CPU time for cycle= 4510 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.99542e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473495 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058722 +cycle= 4511 E= -74.7967183916789 delta_E= 0 |g|= 3.57e-14 |ddm|= 3.41e-15 + CPU time for cycle= 4511 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.19299e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4512 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.72e-14 |ddm|= 9.55e-15 + CPU time for cycle= 4512 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.53087e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4513 E= -74.796718391679 delta_E= 0 |g|= 3.48e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4513 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.13634e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058743 +cycle= 4514 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.12e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4514 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.05608e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4515 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.54e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4515 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.92481e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 4516 E= -74.796718391679 delta_E= 0 |g|= 1.55e-14 |ddm|= 4.44e-15 + CPU time for cycle= 4516 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.09646e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4517 E= -74.796718391679 delta_E= 0 |g|= 3.08e-14 |ddm|= 8.1e-15 + CPU time for cycle= 4517 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.93679e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4518 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.96e-14 |ddm|= 2.44e-15 + CPU time for cycle= 4518 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.83454e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4519 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.89e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4519 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98687e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4520 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.21e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4520 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.01563e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4521 E= -74.7967183916789 delta_E= -1.42e-14 |g|= 3.17e-14 |ddm|= 9.33e-15 + CPU time for cycle= 4521 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.63406e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605874 +cycle= 4522 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.38e-14 |ddm|= 1.98e-14 + CPU time for cycle= 4522 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.45368e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4523 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.74e-14 |ddm|= 1.33e-14 + CPU time for cycle= 4523 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.16012e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4524 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.42e-14 |ddm|= 1.78e-15 + CPU time for cycle= 4524 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.94295e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4525 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.31e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4525 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=2.2211e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058704 +cycle= 4526 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.19e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4526 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.10304e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4527 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.13e-14 |ddm|= 3.11e-15 + CPU time for cycle= 4527 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.66949e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4528 E= -74.796718391679 delta_E= 0 |g|= 2.71e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4528 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.59388e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4529 E= -74.796718391679 delta_E= 0 |g|= 2.72e-14 |ddm|= 1.02e-14 + CPU time for cycle= 4529 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.75244e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4530 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 4.57e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4530 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.42224e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 4531 E= -74.7967183916789 delta_E= 0 |g|= 4.34e-14 |ddm|= 6.22e-15 + CPU time for cycle= 4531 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.96399e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4532 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.38e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4532 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71251e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773776 Ecoul = 28.379929926058775 +cycle= 4533 E= -74.796718391679 delta_E= -2.84e-14 |g|= 3.97e-14 |ddm|= 4.44e-15 + CPU time for cycle= 4533 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.52673e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4534 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.34e-14 |ddm|= 1.18e-14 + CPU time for cycle= 4534 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.39296e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058733 +cycle= 4535 E= -74.796718391679 delta_E= 0 |g|= 3.59e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4535 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.11147e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 4536 E= -74.796718391679 delta_E= 0 |g|= 2.51e-14 |ddm|= 5.55e-15 + CPU time for cycle= 4536 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.47309e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4537 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.55e-14 |ddm|= 3.77e-15 + CPU time for cycle= 4537 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.39227e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.379929926058747 +cycle= 4538 E= -74.796718391679 delta_E= 2.84e-14 |g|= 1.36e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4538 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.74715e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.37992992605873 +cycle= 4539 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 2.36e-14 |ddm|= 6.55e-15 + CPU time for cycle= 4539 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.98091e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 4540 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.63e-14 |ddm|= 4.88e-15 + CPU time for cycle= 4540 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.8325e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4541 E= -74.796718391679 delta_E= 0 |g|= 3.2e-14 |ddm|= 2.44e-15 + CPU time for cycle= 4541 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.73265e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773774 Ecoul = 28.379929926058765 +cycle= 4542 E= -74.796718391679 delta_E= -2.84e-14 |g|= 2.48e-14 |ddm|= 7.33e-15 + CPU time for cycle= 4542 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.3888e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724758 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4543 E= -74.796718391679 delta_E= 2.84e-14 |g|= 2.77e-14 |ddm|= 7.77e-15 + CPU time for cycle= 4543 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.53399e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058725 +cycle= 4544 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.41e-14 |ddm|= 1.94e-15 + CPU time for cycle= 4544 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.98317e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4545 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.6e-14 |ddm|= 2.5e-15 + CPU time for cycle= 4545 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.00342e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554698 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554698 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4546 E= -74.796718391679 delta_E= 0 |g|= 2.95e-14 |ddm|= 1.02e-14 + CPU time for cycle= 4546 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.66611e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.37992992605875 +cycle= 4547 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.65e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4547 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.37224e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4548 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.26e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4548 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.07043e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4549 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.04e-14 |ddm|= 3.89e-15 + CPU time for cycle= 4549 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.70767e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745125 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4550 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.67e-14 |ddm|= 1.29e-14 + CPU time for cycle= 4550 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.79287e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4551 E= -74.796718391679 delta_E= 0 |g|= 3.71e-14 |ddm|= 8.66e-15 + CPU time for cycle= 4551 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.86605e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 4552 E= -74.796718391679 delta_E= 0 |g|= 2.12e-14 |ddm|= 8.22e-15 + CPU time for cycle= 4552 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.16811e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058736 +cycle= 4553 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 3.98e-14 |ddm|= 7.88e-15 + CPU time for cycle= 4553 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.44966e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605874 +cycle= 4554 E= -74.7967183916789 delta_E= 0 |g|= 2.41e-14 |ddm|= 2.36e-15 + CPU time for cycle= 4554 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.02754e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058722 +cycle= 4555 E= -74.7967183916789 delta_E= 0 |g|= 4.65e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4555 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.16573e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4556 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.71e-14 |ddm|= 5e-15 + CPU time for cycle= 4556 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.4901e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4557 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.44e-14 |ddm|= 7.99e-15 + CPU time for cycle= 4557 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77404e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4558 E= -74.796718391679 delta_E= 0 |g|= 4.12e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4558 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.80187e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 4559 E= -74.796718391679 delta_E= 0 |g|= 3.08e-14 |ddm|= 2.32e-15 + CPU time for cycle= 4559 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.71599e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058733 +cycle= 4560 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.78e-14 |ddm|= 8.66e-15 + CPU time for cycle= 4560 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.62351e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4561 E= -74.796718391679 delta_E= -4.26e-14 |g|= 3.77e-14 |ddm|= 7.11e-15 + CPU time for cycle= 4561 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.48717e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605871 +cycle= 4562 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.24e-14 |ddm|= 1.27e-14 + CPU time for cycle= 4562 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.99815e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4563 E= -74.796718391679 delta_E= 0 |g|= 4.2e-14 |ddm|= 1.05e-14 + CPU time for cycle= 4563 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87998e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4564 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.44e-14 |ddm|= 8.88e-15 + CPU time for cycle= 4564 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.17392e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4565 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.83e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4565 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.10716e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724766 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605872 +cycle= 4566 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.64e-14 |ddm|= 4.44e-15 + CPU time for cycle= 4566 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.55183e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226067 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058708 +cycle= 4567 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.44e-14 |ddm|= 4e-15 + CPU time for cycle= 4567 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.21562e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4568 E= -74.796718391679 delta_E= -2.84e-14 |g|= 4.96e-14 |ddm|= 2.66e-15 + CPU time for cycle= 4568 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=8.15276e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4569 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.62e-14 |ddm|= 5.44e-15 + CPU time for cycle= 4569 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.25191e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607076 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607076 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226068 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4570 E= -74.796718391679 delta_E= 0 |g|= 3.17e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4570 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.43645e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4571 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 3.99e-14 |ddm|= 2.89e-15 + CPU time for cycle= 4571 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.4312e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724765 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058725 +cycle= 4572 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.07e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4572 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87461e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4573 E= -74.796718391679 delta_E= -1.42e-14 |g|= 3.1e-14 |ddm|= 9.55e-15 + CPU time for cycle= 4573 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.71992e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4574 E= -74.796718391679 delta_E= 2.84e-14 |g|= 3.22e-14 |ddm|= 2.66e-15 + CPU time for cycle= 4574 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.77471e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058722 +cycle= 4575 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.67e-14 |ddm|= 1.04e-14 + CPU time for cycle= 4575 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.87015e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081332 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.37992992605873 +cycle= 4576 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.85e-14 |ddm|= 2.04e-14 + CPU time for cycle= 4576 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.41013e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.1766483177377 Ecoul = 28.37992992605874 +cycle= 4577 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.85e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4577 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.89215e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058757 +cycle= 4578 E= -74.796718391679 delta_E= 1.42e-14 |g|= 4.34e-14 |ddm|= 9.33e-15 + CPU time for cycle= 4578 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.30458e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 4579 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.73e-14 |ddm|= 6.77e-15 + CPU time for cycle= 4579 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.15662e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4580 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.4e-14 |ddm|= 1.78e-15 + CPU time for cycle= 4580 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.57685e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773773 Ecoul = 28.379929926058765 +cycle= 4581 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.16e-14 |ddm|= 9.1e-15 + CPU time for cycle= 4581 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.87003e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4582 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.13e-14 |ddm|= 4.44e-15 + CPU time for cycle= 4582 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.47835e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4583 E= -74.796718391679 delta_E= -2.84e-14 |g|= 1.69e-14 |ddm|= 6.66e-15 + CPU time for cycle= 4583 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.67597e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058736 +cycle= 4584 E= -74.796718391679 delta_E= 0 |g|= 3.96e-14 |ddm|= 6.33e-15 + CPU time for cycle= 4584 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.5747e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607069 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607069 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058747 +cycle= 4585 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.49e-14 |ddm|= 5.11e-15 + CPU time for cycle= 4585 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=4.78805e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61275046660707 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.61275046660707 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058715 +cycle= 4586 E= -74.796718391679 delta_E= -4.26e-14 |g|= 2.35e-14 |ddm|= 3.33e-15 + CPU time for cycle= 4586 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.91952e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4587 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 2.31e-14 |ddm|= 1.04e-14 + CPU time for cycle= 4587 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.37798e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4588 E= -74.796718391679 delta_E= -1.42e-14 |g|= 1.92e-14 |ddm|= 3.11e-15 + CPU time for cycle= 4588 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.15761e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724759 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081337 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058722 +cycle= 4589 E= -74.796718391679 delta_E= 0 |g|= 5.1e-14 |ddm|= 1.75e-14 + CPU time for cycle= 4589 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.78066e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4590 E= -74.796718391679 delta_E= 0 |g|= 3.94e-14 |ddm|= 1.68e-14 + CPU time for cycle= 4590 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.97705e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773764 Ecoul = 28.379929926058736 +cycle= 4591 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 4.58e-14 |ddm|= 1.09e-14 + CPU time for cycle= 4591 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.12404e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605874 +cycle= 4592 E= -74.796718391679 delta_E= -4.26e-14 |g|= 4.37e-14 |ddm|= 5.78e-15 + CPU time for cycle= 4592 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.81162e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4593 E= -74.796718391679 delta_E= 0 |g|= 3.66e-14 |ddm|= 4.66e-15 + CPU time for cycle= 4593 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.48624e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4594 E= -74.796718391679 delta_E= 0 |g|= 3.51e-14 |ddm|= 1.29e-14 + CPU time for cycle= 4594 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.96096e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605875 +cycle= 4595 E= -74.7967183916789 delta_E= 2.84e-14 |g|= 4.28e-14 |ddm|= 1.01e-14 + CPU time for cycle= 4595 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=2.56216e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058743 +cycle= 4596 E= -74.796718391679 delta_E= -5.68e-14 |g|= 3.29e-14 |ddm|= 4e-15 + CPU time for cycle= 4596 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.96046e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4597 E= -74.7967183916789 delta_E= 4.26e-14 |g|= 3.79e-14 |ddm|= 7.22e-15 + CPU time for cycle= 4597 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=3.37066e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4598 E= -74.796718391679 delta_E= -1.42e-14 |g|= 5.2e-14 |ddm|= 3.16e-15 + CPU time for cycle= 4598 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.57005e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226063 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058747 +cycle= 4599 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.49e-14 |ddm|= 5.33e-15 + CPU time for cycle= 4599 0.04 sec, wall time 0.01 sec +diis-norm(errvec)=4.98066e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607075 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607075 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058743 +cycle= 4600 E= -74.796718391679 delta_E= 1.42e-14 |g|= 3.63e-14 |ddm|= 3.22e-15 + CPU time for cycle= 4600 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=2.97821e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058765 +cycle= 4601 E= -74.796718391679 delta_E= 0 |g|= 2.74e-14 |ddm|= 4.44e-15 + CPU time for cycle= 4601 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.07357e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554701 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554701 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773772 Ecoul = 28.379929926058754 +cycle= 4602 E= -74.796718391679 delta_E= -1.42e-14 |g|= 2.98e-14 |ddm|= 3.11e-15 + CPU time for cycle= 4602 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=5.53747e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724764 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473492 LUMO = 0.198277598081336 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.379929926058736 +cycle= 4603 E= -74.796718391679 delta_E= 1.42e-14 |g|= 2.04e-14 |ddm|= 1.51e-14 + CPU time for cycle= 4603 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=4.16872e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.1804308375547 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.1804308375547 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081335 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226064 LUMO = 0.203030300545874 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.37992992605873 +cycle= 4604 E= -74.796718391679 delta_E= 0 |g|= 4.77e-14 |ddm|= 4.22e-15 + CPU time for cycle= 4604 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.91679e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607073 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724763 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607073 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605875 +cycle= 4605 E= -74.7967183916789 delta_E= 1.42e-14 |g|= 2.66e-14 |ddm|= 1.04e-14 + CPU time for cycle= 4605 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=3.43327e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473494 LUMO = 0.198277598081334 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773766 Ecoul = 28.379929926058715 +cycle= 4606 E= -74.796718391679 delta_E= -1.42e-14 |g|= 4.08e-14 |ddm|= 1.15e-14 + CPU time for cycle= 4606 0.05 sec, wall time 0.01 sec +diis-norm(errvec)=6.32057e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.612750466607072 LUMO (Ag) = 0.180430837554699 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447467 LUMO = 0.180430837554699 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.710358056724762 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607072 LUMO = 0.196584792557213 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226066 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773769 Ecoul = 28.37992992605873 +cycle= 4607 E= -74.796718391679 delta_E= 0 |g|= 3.96e-14 |ddm|= 9.78e-16 + CPU time for cycle= 4607 0.05 sec, wall time 0.01 sec +alpha HOMO (B3u) = -0.612750466607074 LUMO (Ag) = 0.180430837554702 +alpha irrep_nelec = [2, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.42234891447466 LUMO = 0.180430837554702 + mo_energy = [-20.71919338 -1.42234891 0.18043084 0.91692142 0.95662609 + 1.6287756 3.38471097 3.46886267 34.13159959] +alpha-B1g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B2g nocc = 0 + mo_energy = [0.94667455 3.44692793] +alpha-B3g nocc = 0 + mo_energy = [0.91692142 3.38471097] +alpha-B1u nocc = 1 HOMO = -0.710358056724761 LUMO = 0.183645384745124 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B2u nocc = 1 HOMO = -0.71035805672476 LUMO = 0.183645384745123 + mo_energy = [-0.71035806 0.18364538 1.24055654 39.1144754 ] +alpha-B3u nocc = 1 HOMO = -0.612750466607074 LUMO = 0.196584792557212 + mo_energy = [-0.61275047 0.19658479 1.29964089 39.15204318] +beta-Ag nocc = 2 HOMO = -1.08182950473493 LUMO = 0.198277598081333 + mo_energy = [-20.63994849 -1.0818295 0.1982776 0.98295852 0.99341312 + 1.72441786 3.55701709 3.58366921 34.18940901] +beta-B1g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B2g nocc = 0 + mo_energy = [0.98481226 3.5628397 ] +beta-B3g nocc = 0 + mo_energy = [0.99341312 3.58366921] +beta-B1u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B2u nocc = 0 + mo_energy = [ 0.06563458 0.26964455 1.43929776 39.1874247 ] +beta-B3u nocc = 1 HOMO = -0.520001598226065 LUMO = 0.203030300545873 + mo_energy = [-0.5200016 0.2030303 1.34389128 39.17388168] +multiplicity = 2.0085115 2S+1 = 3.0056689 +E1 = -103.17664831773767 Ecoul = 28.379929926058715 +Extra cycle E= -74.796718391679 delta_E= 0 |g|= 3.11e-14 |ddm|= 9.78e-16 + CPU time for scf_cycle 221.24 sec, wall time 57.42 sec + CPU time for SCF 221.29 sec, wall time 57.49 sec +converged SCF energy = -74.796718391679 = 2.0085115 2S+1 = 3.0056689 diff --git a/O/NR/PySCF-MRCC/AE/aCV3Z/CC-5-6/mrcc.out b/O/NR/PySCF-MRCC/AE/aCV3Z/CC-5-6/mrcc.out new file mode 100644 index 0000000..ad97b43 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV3Z/CC-5-6/mrcc.out @@ -0,0 +1,726 @@ +Starting run at: Wed 06 Aug 2025 03:32:44 AM EDT + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Version: 25.1.1 + + ************************ 2025-08-06 03:32:44 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVTZ-EMSL +iface=cfour +uncontract=off +calc=CC(5)(6) +ccprog=mrcc +mem=25GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +#rest=1 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvtz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=cc(5)(6) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=25gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=0 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + ispstart= + ispend= + + ************************ 2025-08-06 03:32:45 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.3467E+13 + Probable CPU time per iteration step (hours): 734.67 + Required memory (Mbytes): 57193.6 + Number of intermediates: 164 + Number of intermediates to be stored: 69 + Length of intermediate file (Mbytes): 26091.9 + + ************************ 2025-08-06 03:32:45 ************************* + Executing xmrcc... + + ********************************************************************** + CC(5)(6) calculation + + + Allocation of 25600.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Number of 4 -fold excitations: 14610752 + Number of 5 -fold excitations: 226413226 + Total number of configurations: 241529382 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 14887.6 + + ====================================================================== + + Spin case 1 Alpha: 3 Beta: 3 + Number of excitations: 859456500 + Spin case 2 Alpha: 4 Beta: 2 + Number of excitations: 913224258 + Spin case 3 Alpha: 5 Beta: 1 + Number of excitations: 66462598 + Number of 6 -fold excitations: 1839143356 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 19198.8259 19198.8259 + Integer: 2108.8884 + Total: 21307.7143 21307.7143 + + + ************************ 2025-08-06 03:33:36 ************************* + Executing mrcc... + + ********************************************************************** + CC(5)(6) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 19198.8 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 88 + Number of 2-fold excitations: 8873 + Number of 3-fold excitations: 496442 + Number of 4-fold excitations: 14610752 + Number of 5-fold excitations: 226413226 + Total number of determinants: 241529382 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 14887.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.648373285179 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 2.74497347 + CPU time [min]: 115.388 Wall time [min]: 39.486 + + Iteration 1 CC energy: -74.95701794 Energy decrease: 0.30864466 + ====================================================================== + Norm of residual vector: 0.44176244 + CPU time [min]: 227.127 Wall time [min]: 77.129 + + Iteration 2 CC energy: -75.01278301 Energy decrease: 0.05576507 + ====================================================================== + Norm of residual vector: 0.14257792 + CPU time [min]: 344.099 Wall time [min]: 116.728 + + Iteration 3 CC energy: -75.03935305 Energy decrease: 0.02657004 + ====================================================================== + Norm of residual vector: 0.05159132 + CPU time [min]: 461.424 Wall time [min]: 156.202 + + Iteration 4 CC energy: -75.03151552 Energy decrease: 0.00783753 + ====================================================================== + Norm of residual vector: 0.02019742 + CPU time [min]: 578.710 Wall time [min]: 195.536 + + Iteration 5 CC energy: -75.03626361 Energy decrease: 0.00474809 + ====================================================================== + Norm of residual vector: 0.00990440 + CPU time [min]: 695.858 Wall time [min]: 235.009 + + Iteration 6 CC energy: -75.03619729 Energy decrease: 0.00006632 + ====================================================================== + Norm of residual vector: 0.00488551 + CPU time [min]: 813.751 Wall time [min]: 274.843 + + Iteration 7 CC energy: -75.03630692 Energy decrease: 0.00010963 + ====================================================================== + Norm of residual vector: 0.00228091 + CPU time [min]: 932.322 Wall time [min]: 315.171 + + Iteration 8 CC energy: -75.03605737 Energy decrease: 0.00024956 + ====================================================================== + Norm of residual vector: 0.00106768 + CPU time [min]: 1050.462 Wall time [min]: 355.047 + + Iteration 9 CC energy: -75.03622712 Energy decrease: 0.00016975 + ====================================================================== + Norm of residual vector: 0.00047631 + CPU time [min]: 1172.595 Wall time [min]: 398.078 + + Iteration 10 CC energy: -75.03620422 Energy decrease: 0.00002290 + ====================================================================== + Norm of residual vector: 0.00019130 + CPU time [min]: 1292.411 Wall time [min]: 438.848 + + Iteration 11 CC energy: -75.03619624 Energy decrease: 0.00000799 + ====================================================================== + Norm of residual vector: 0.00007189 + CPU time [min]: 1421.169 Wall time [min]: 483.128 + + Iteration 12 CC energy: -75.03619794 Energy decrease: 0.00000170 + ====================================================================== + Norm of residual vector: 0.00002840 + CPU time [min]: 1553.377 Wall time [min]: 528.411 + + Iteration 13 CC energy: -75.03619883 Energy decrease: 0.00000090 + ====================================================================== + Norm of residual vector: 0.00001254 + CPU time [min]: 1685.454 Wall time [min]: 573.878 + + Iteration 14 CC energy: -75.03619863 Energy decrease: 0.00000020 + ====================================================================== + Norm of residual vector: 0.00000536 + CPU time [min]: 1815.119 Wall time [min]: 618.261 + + Iteration 15 CC energy: -75.03619858 Energy decrease: 0.00000005 + ====================================================================== + Norm of residual vector: 0.00000211 + CPU time [min]: 1935.658 Wall time [min]: 659.743 + + Iteration 16 CC energy: -75.03619858 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000086 + CPU time [min]: 2056.631 Wall time [min]: 701.479 + + Iteration 17 CC energy: -75.03619860 Energy decrease: 0.00000002 + ====================================================================== + + Iteration has converged in 17 steps. + + Final results: + Total CCSDTQP energy [au]: -75.036198599133 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 3 Beta: 3 + Number of excitations: 859456500 + ispcorr1 : 0.000000000000 + ispcorr2 : 0.000000000000 + corr1 : 0.000000000000 + corr2 : 0.000000000000 + CPU time [min]: 9102.159 Wall time [min]: 2503.739 + ====================================================================== + Spin case 2 Alpha: 4 Beta: 2 + Number of excitations: 913224258 + ispcorr1 : 0.000000000000 + ispcorr2 : 0.000000000000 + corr1 : 0.000000000000 + corr2 : 0.000000000000 + CPU time [min]: 15735.869 Wall time [min]: 4184.967 + ====================================================================== + Spin case 3 Alpha: 5 Beta: 1 + Number of excitations: 66462598 + ispcorr1 : 0.000000000000 + ispcorr2 : 0.000000000000 + corr1 : 0.000000000000 + corr2 : 0.000000000000 + CPU time [min]: 16980.115 Wall time [min]: 4500.736 + ====================================================================== + Number of 6-fold excitations: 1839143356 + + T_2^+ contribution [au]: -0.000000000094 + corr1 : -0.000000000094 + corr3 : 0.000000000000 + corr4 : 0.000000000000 + T_2^+ contribution [au]: -0.000000000311 + corr2 : -0.000000000311 + corr3 : 0.000000000000 + corr4 : 0.000000000000 + T_3^+ contribution [au]: -0.000000000703 + T_1^+ * T_2^+ contribution [au]: 0.000000000047 + T_1^+ * contribution [au]: 0.000000000088 + T_2^+ * f_ai contribution [au]: -0.000000000017 + corr2 : -0.000000001014 + corr3 : 0.000000000047 + corr4 : 0.000000000072 + + T_2^+ contribution [au]: 0.000000017509 + corr1 : 0.000000017509 + corr3 : 0.000000000047 + corr4 : 0.000000000072 + T_2^+ contribution [au]: -0.000000003048 + corr2 : -0.000000003048 + corr3 : 0.000000000047 + corr4 : 0.000000000072 + T_3^+ contribution [au]: -0.000000006488 + T_1^+ * T_2^+ contribution [au]: -0.000000008045 + T_1^+ * contribution [au]: -0.000000005307 + T_2^+ * f_ai contribution [au]: -0.000000003452 + corr2 : -0.000000009536 + corr3 : -0.000000007998 + corr4 : -0.000000008687 + + T_2^+ contribution [au]: 0.000000017429 + corr1 : 0.000000017429 + corr3 : -0.000000007998 + corr4 : -0.000000008687 + T_2^+ contribution [au]: -0.000000003126 + corr2 : -0.000000003126 + corr3 : -0.000000007998 + corr4 : -0.000000008687 + T_3^+ contribution [au]: -0.000000006590 + T_1^+ * T_2^+ contribution [au]: -0.000000008073 + T_1^+ * contribution [au]: -0.000000005328 + T_2^+ * f_ai contribution [au]: -0.000000003466 + corr2 : -0.000000009716 + corr3 : -0.000000016071 + corr4 : -0.000000017480 + + CPU time [min]: 17005.507 Wall time [min]: 4544.800 + + Total CC(5)[6] energy [au]: -75.036198581704 + Total CC(5)(6)/A energy [au]: -75.036198607491 + Total CC(5)(6)/B energy [au]: -75.036198608900 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.029451 2b -> 10b + 0.012099 2b -> 14b + -0.010734 2b -> 18b + -0.029569 2b -> 26b + 0.011604 2b -> 30b + -0.669905 3b -> 7b + -0.206164 3b -> 15b + 0.034172 3b -> 31b + 0.014402 2a -> 14a + -0.011602 2a -> 26a + 0.024730 2a -> 30a + 0.020886 3a -> 7a + 0.014071 3a -> 23a + -0.011083 4a -> 16a + 0.010025 4a -> 24a + -0.023642 5a -> 9a + -0.034039 5a -> 17a + 0.014989 5a -> 25a + 0.010425 5a -> 41a + -0.012099 2b 3b -> 4b 11b + 0.010359 2b 3b -> 8b 11b + -0.016447 2b 3b -> 5b 13b + -0.010149 2b 3b -> 6b 15b + 0.014995 2b 3b -> 15b 18b + -0.011604 2b 3b -> 4b 27b + 0.010845 2b 3b -> 8b 27b + -0.016379 2b 3b -> 5b 29b + -0.015398 2a 2b -> 18a 18b + -0.010779 3a 3b -> 10a 14b + -0.010232 3a 3b -> 26a 14b + -0.013832 3a 3b -> 18a 18b + -0.011185 3a 3b -> 10a 30b + -0.018288 3a 3b -> 26a 30b + -0.010804 3a 3b -> 13a 13b + -0.010503 3a 3b -> 29a 13b + -0.010918 3a 3b -> 13a 29b + -0.018267 3a 3b -> 29a 29b + -0.010779 3a 3b -> 11a 11b + -0.010232 3a 3b -> 27a 11b + -0.011185 3a 3b -> 11a 27b + -0.018288 3a 3b -> 27a 27b + -0.020242 3a 3b -> 7a 7b + -0.029167 3a 3b -> 15a 7b + -0.029460 3a 3b -> 7a 15b + -0.052506 3a 3b -> 15a 15b + 0.018500 3a 3b -> 31a 15b + 0.019207 3a 3b -> 15a 31b + -0.018474 3a 3b -> 31a 31b + -0.010173 2a 2b -> 16a 8b + -0.011043 2a 2b -> 16a 16b + 0.015336 2a 2b -> 17a 5b + 0.010178 3a 3b -> 9a 5b + 0.010093 3a 3b -> 17a 5b + -0.012803 5a 3b -> 30a 29b + -0.012757 5a 3b -> 28a 27b + -0.012757 5a 3b -> 29a 30b + 0.020844 5a 3b -> 7a 5b + 0.017563 5a 3b -> 15a 5b + -0.013735 5a 3b -> 9a 7b + -0.022304 5a 3b -> 17a 7b + -0.019273 5a 3b -> 9a 15b + -0.038063 5a 3b -> 17a 15b + 0.015169 5a 3b -> 33a 15b + 0.014418 5a 3b -> 17a 31b + -0.013518 5a 3b -> 33a 31b + -0.012679 4a 3b -> 28a 29b + 0.014183 4a 3b -> 7a 4b + 0.010901 4a 3b -> 15a 4b + -0.013649 4a 3b -> 7a 8b + -0.011790 4a 3b -> 15a 8b + -0.011335 4a 3b -> 15a 16b + -0.013978 4a 3b -> 8a 7b + -0.021999 4a 3b -> 16a 7b + -0.019751 4a 3b -> 8a 15b + -0.037702 4a 3b -> 16a 15b + 0.014973 4a 3b -> 32a 15b + 0.014397 4a 3b -> 16a 31b + -0.013469 4a 3b -> 32a 31b + -0.010715 2a 3b -> 6a 7b + -0.014192 2a 3b -> 18a 7b + -0.017979 2a 3b -> 6a 15b + -0.028415 2a 3b -> 18a 15b + -0.010506 2a 3b -> 34a 15b + 0.012733 2a 3b -> 18a 31b + 0.011108 2a 3b -> 34a 31b + -0.011042 3a 2b -> 18a 15b + -0.016455 2a 3b -> 29a 5b + -0.019910 3a 2b -> 13a 5b + -0.027725 3a 2b -> 29a 5b + -0.011602 2a 3b -> 27a 4b + 0.010741 2a 3b -> 27a 8b + -0.014921 3a 2b -> 11a 4b + -0.019361 3a 2b -> 27a 4b + 0.012839 3a 2b -> 11a 8b + 0.018091 3a 2b -> 27a 8b + 0.010537 3a 2b -> 27a 16b + -0.012036 2a 3b -> 15a 18b + -0.012570 3a 2b -> 15a 6b + -0.020077 3a 2b -> 15a 18b + 0.014921 4a 2b -> 10a 4b + 0.019361 4a 2b -> 26a 4b + 0.011813 4a 2b -> 30a 4b + -0.012928 4a 2b -> 10a 8b + -0.018085 4a 2b -> 26a 8b + -0.011011 4a 2b -> 30a 8b + -0.012067 4a 2b -> 18a 16b + -0.010567 4a 2b -> 26a 16b + -0.020193 4a 2b -> 12a 5b + -0.028456 4a 2b -> 28a 5b + -0.010122 4a 2b -> 44a 5b + -0.012289 4a 2b -> 16a 6b + -0.019709 4a 2b -> 16a 18b + 0.010107 4a 2b -> 32a 18b + 0.013667 5a 2b -> 6a 5b + -0.023316 5a 2b -> 14a 5b + 0.012678 5a 2b -> 18a 5b + -0.032626 5a 2b -> 30a 5b + -0.011734 5a 2b -> 46a 5b + -0.014967 5a 2b -> 12a 4b + -0.020010 5a 2b -> 28a 4b + 0.012936 5a 2b -> 12a 8b + 0.018672 5a 2b -> 28a 8b + 0.010874 5a 2b -> 28a 16b + -0.012434 5a 2b -> 17a 6b + -0.019905 5a 2b -> 17a 18b + 0.010223 5a 2b -> 33a 18b + -0.020050 4a 5a -> 16a 17a + -0.013039 4a 5a -> 28a 30a + -0.011040 3a 5a -> 7a 17a + -0.019944 3a 5a -> 15a 17a + -0.013211 3a 5a -> 29a 30a + -0.010895 3a 4a -> 7a 16a + -0.019755 3a 4a -> 15a 16a + -0.015312 3a 4a -> 26a 27a + 0.010681 2a 3a -> 15a 18a + 0.010793 2a 4a -> 16a 18a + 0.010908 2a 5a -> 17a 18a + + ************************ 2025-08-09 07:18:34 ************************* + Normal termination of mrcc. + ********************************************************************** +Program finished with exit code 0 at: Sat 09 Aug 2025 07:18:34 AM EDT diff --git a/O/NR/PySCF-MRCC/AE/aCV3Z/CC5/mrcc.out b/O/NR/PySCF-MRCC/AE/aCV3Z/CC5/mrcc.out new file mode 100644 index 0000000..698d824 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV3Z/CC5/mrcc.out @@ -0,0 +1,2143 @@ +Starting run at: Thu 07 Aug 2025 08:49:08 AM EDT + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: December 31, 2024 + + ************************ 2025-08-07 08:49:08 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVTZ-EMSL +iface=cfour +uncontract=off +calc=CC(8) +ccprog=mrcc +mem=250GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvtz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=cc(8) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=250gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-08-07 08:49:09 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 142 + Number of diagrams in T^7 equations: 175 + Number of diagrams in T^8 equations: 215 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 5.0584E+16 + Probable CPU time per iteration step (hours): 505842.37 + Required memory (Mbytes): 46930712.1 + Number of intermediates: 303 + Number of intermediates to be stored: 109 + Length of intermediate file (Mbytes): 764374.3 + + ************************ 2025-08-07 08:49:09 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 8 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Number of 4 -fold excitations: 14610752 + Number of 5 -fold excitations: 226413226 + Number of 6 -fold excitations: 1839143356 + Number of 7 -fold excitations: 7305605080 + Number of 8 -fold excitations: 10958090702 + Total number of configurations: 20344368520 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 390743.4 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 28174477.5424 28174477.5424 + Integer: 2109.4171 + Total: 28176586.9595 28176586.9595 + + + ************************ 2025-08-07 08:49:58 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 106 + Number of diagrams in T^6 equations: 142 + Number of diagrams in T^7 equations: 175 + Number of diagrams in T^8 equations: 215 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 30 + Number of restricted diagrams in T^2 equations: 129 + Number of restricted diagrams in T^3 equations: 306 + Number of restricted diagrams in T^4 equations: 674 + Number of restricted diagrams in T^5 equations: 1288 + Number of restricted diagrams in T^6 equations: 2347 + Number of restricted diagrams in T^7 equations: 3972 + Number of restricted diagrams in T^8 equations: 6459 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 5.2854E+16 + Probable CPU time per iteration step (hours): 528544.57 + Required memory (Mbytes): 128181.7 + Number of intermediates: 2885 + Number of intermediates to be stored: 841 + Length of intermediate file (Mbytes): 3206030.6 + + ************************ 2025-08-07 08:50:02 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 8 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Number of 4 -fold excitations: 14610752 + Number of 5 -fold excitations: 226413226 + Number of 6 -fold excitations: 1839143356 + Number of 7 -fold excitations: 7305605080 + Number of 8 -fold excitations: 10958090702 + Total number of configurations: 20344368520 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 2138267.5 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 79773.7689 79773.7689 + Integer: 2261.7506 + Total: 82035.5195 82035.5195 + + + ************************ 2025-08-07 08:53:53 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 299 + Number of restricted diagrams in T^3 equations: 18 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.6109E+08 + Probable CPU time per iteration step (hours): 0.00 + Required memory (Mbytes): 1209.6 + Number of intermediates: 239 + Number of intermediates to be stored: 105 + Length of intermediate file (Mbytes): 23.8 + + ************************ 2025-08-07 08:54:06 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 3 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Total number of configurations: 8962 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 19.6 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 401 + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 20118 + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 39936 + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 4124 + Spin case 5 Alpha: 0 Beta: 3 + Number of excitations: 1342 + Spin case 6 Alpha: 1 Beta: 2 + Number of excitations: 18694 + Spin case 7 Alpha: 1 Beta: 2 + Number of excitations: 42068 + Spin case 8 Alpha: 2 Beta: 1 + Number of excitations: 77336 + Spin case 9 Alpha: 2 Beta: 1 + Number of excitations: 39962 + Spin case 10 Alpha: 3 Beta: 0 + Number of excitations: 12198 + Spin case 11 Alpha: 0 Beta: 3 + Number of excitations: 1317 + Spin case 12 Alpha: 1 Beta: 2 + Number of excitations: 39132 + Spin case 13 Alpha: 1 Beta: 2 + Number of excitations: 20067 + Spin case 14 Alpha: 2 Beta: 1 + Number of excitations: 34378 + Spin case 15 Alpha: 2 Beta: 1 + Number of excitations: 77368 + Spin case 16 Alpha: 3 Beta: 0 + Number of excitations: 11274 + Spin case 17 Alpha: 0 Beta: 3 + Number of excitations: 403 + Spin case 18 Alpha: 1 Beta: 2 + Number of excitations: 18639 + Spin case 19 Alpha: 2 Beta: 1 + Number of excitations: 34405 + Spin case 20 Alpha: 3 Beta: 0 + Number of excitations: 3280 + Number of 3 -fold excitations: 496442 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 52.2023 92.5584 + Integer: 17.6454 + Total: 69.8477 110.2038 + + + ************************ 2025-08-07 08:54:07 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 92.6 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 88 + Number of 2-fold excitations: 8873 + Total number of determinants: 8962 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 19.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.648373285179 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 2.74497347 + CPU time [min]: 0.135 Wall time [min]: 0.057 + + Iteration 1 CC energy: -74.95701794 Energy decrease: 0.30864466 + ====================================================================== + Norm of residual vector: 0.38222395 + CPU time [min]: 0.180 Wall time [min]: 0.069 + + Iteration 2 CC energy: -75.01290440 Energy decrease: 0.05588645 + ====================================================================== + Norm of residual vector: 0.11833324 + CPU time [min]: 0.224 Wall time [min]: 0.080 + + Iteration 3 CC energy: -75.03375299 Energy decrease: 0.02084859 + ====================================================================== + Norm of residual vector: 0.03047272 + CPU time [min]: 0.269 Wall time [min]: 0.091 + + Iteration 4 CC energy: -75.02820345 Energy decrease: 0.00554954 + ====================================================================== + Norm of residual vector: 0.01213240 + CPU time [min]: 0.314 Wall time [min]: 0.102 + + Iteration 5 CC energy: -75.03210964 Energy decrease: 0.00390619 + ====================================================================== + Norm of residual vector: 0.00526135 + CPU time [min]: 0.359 Wall time [min]: 0.114 + + Iteration 6 CC energy: -75.03177906 Energy decrease: 0.00033059 + ====================================================================== + Norm of residual vector: 0.00199389 + CPU time [min]: 0.404 Wall time [min]: 0.125 + + Iteration 7 CC energy: -75.03156665 Energy decrease: 0.00021241 + ====================================================================== + Norm of residual vector: 0.00065896 + CPU time [min]: 0.450 Wall time [min]: 0.136 + + Iteration 8 CC energy: -75.03165785 Energy decrease: 0.00009120 + ====================================================================== + Norm of residual vector: 0.00023627 + CPU time [min]: 0.495 Wall time [min]: 0.148 + + Iteration 9 CC energy: -75.03165001 Energy decrease: 0.00000784 + ====================================================================== + Norm of residual vector: 0.00005930 + CPU time [min]: 0.550 Wall time [min]: 0.204 + + Iteration 10 CC energy: -75.03164631 Energy decrease: 0.00000370 + ====================================================================== + Norm of residual vector: 0.00001832 + CPU time [min]: 0.595 Wall time [min]: 0.216 + + Iteration 11 CC energy: -75.03164913 Energy decrease: 0.00000282 + ====================================================================== + Norm of residual vector: 0.00000518 + CPU time [min]: 0.640 Wall time [min]: 0.227 + + Iteration 12 CC energy: -75.03164875 Energy decrease: 0.00000038 + ====================================================================== + Norm of residual vector: 0.00000156 + CPU time [min]: 0.685 Wall time [min]: 0.238 + + Iteration 13 CC energy: -75.03164886 Energy decrease: 0.00000011 + ====================================================================== + Norm of residual vector: 0.00000046 + CPU time [min]: 0.731 Wall time [min]: 0.250 + + Iteration 14 CC energy: -75.03164881 Energy decrease: 0.00000005 + ====================================================================== + + Iteration has converged in 14 steps. + + Final results: + Total CCSD energy [au]: -75.031648810005 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 401 + CPU time [min]: 0.734 Wall time [min]: 0.251 + ====================================================================== + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 20118 + CPU time [min]: 0.742 Wall time [min]: 0.253 + ====================================================================== + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 39936 + CPU time [min]: 0.751 Wall time [min]: 0.255 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 4124 + CPU time [min]: 0.754 Wall time [min]: 0.256 + ====================================================================== + Spin case 5 Alpha: 0 Beta: 3 + Number of excitations: 1342 + CPU time [min]: 0.757 Wall time [min]: 0.256 + ====================================================================== + Spin case 6 Alpha: 1 Beta: 2 + Number of excitations: 18694 + CPU time [min]: 0.765 Wall time [min]: 0.258 + ====================================================================== + Spin case 7 Alpha: 1 Beta: 2 + Number of excitations: 42068 + CPU time [min]: 0.783 Wall time [min]: 0.263 + ====================================================================== + Spin case 8 Alpha: 2 Beta: 1 + Number of excitations: 77336 + CPU time [min]: 0.809 Wall time [min]: 0.269 + ====================================================================== + Spin case 9 Alpha: 2 Beta: 1 + Number of excitations: 39962 + CPU time [min]: 0.820 Wall time [min]: 0.272 + ====================================================================== + Spin case 10 Alpha: 3 Beta: 0 + Number of excitations: 12198 + CPU time [min]: 0.826 Wall time [min]: 0.274 + ====================================================================== + Spin case 11 Alpha: 0 Beta: 3 + Number of excitations: 1317 + CPU time [min]: 0.829 Wall time [min]: 0.274 + ====================================================================== + Spin case 12 Alpha: 1 Beta: 2 + Number of excitations: 39132 + CPU time [min]: 0.847 Wall time [min]: 0.279 + ====================================================================== + Spin case 13 Alpha: 1 Beta: 2 + Number of excitations: 20067 + CPU time [min]: 0.855 Wall time [min]: 0.281 + ====================================================================== + Spin case 14 Alpha: 2 Beta: 1 + Number of excitations: 34378 + CPU time [min]: 0.865 Wall time [min]: 0.283 + ====================================================================== + Spin case 15 Alpha: 2 Beta: 1 + Number of excitations: 77368 + CPU time [min]: 0.885 Wall time [min]: 0.288 + ====================================================================== + Spin case 16 Alpha: 3 Beta: 0 + Number of excitations: 11274 + CPU time [min]: 0.892 Wall time [min]: 0.290 + ====================================================================== + Spin case 17 Alpha: 0 Beta: 3 + Number of excitations: 403 + CPU time [min]: 0.893 Wall time [min]: 0.290 + ====================================================================== + Spin case 18 Alpha: 1 Beta: 2 + Number of excitations: 18639 + CPU time [min]: 0.900 Wall time [min]: 0.292 + ====================================================================== + Spin case 19 Alpha: 2 Beta: 1 + Number of excitations: 34405 + CPU time [min]: 0.909 Wall time [min]: 0.294 + ====================================================================== + Spin case 20 Alpha: 3 Beta: 0 + Number of excitations: 3280 + CPU time [min]: 0.911 Wall time [min]: 0.295 + ====================================================================== + Number of 3-fold excitations: 496442 + + + CPU time [min]: 0.912 Wall time [min]: 0.295 + + Total CCSD[T] energy [au]: -75.036084098738 + Total CCSD(T) energy [au]: -75.033790777401 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + 0.010451 5a -> 41a + -0.029425 2b -> 10b + 0.012094 2b -> 14b + -0.010766 2b -> 18b + -0.029509 2b -> 26b + 0.011533 2b -> 30b + -0.670090 3b -> 7b + -0.206399 3b -> 15b + 0.034405 3b -> 31b + 0.014369 2a -> 14a + -0.011545 2a -> 26a + 0.024687 2a -> 30a + 0.018668 3a -> 7a + 0.014105 3a -> 23a + -0.011669 4a -> 16a + 0.010043 4a -> 24a + -0.024534 5a -> 9a + -0.034567 5a -> 17a + 0.015039 5a -> 25a + 0.011051 2b 3b -> 11b 4b + 0.011132 2b 3b -> 27b 4b + -0.010424 2a 3b -> 34a 15b + 0.010928 2a 3b -> 34a 31b + -0.010059 4a 2b -> 44a 5b + -0.011649 5a 2b -> 46a 5b + 0.011077 4a 3b -> 7a 4b + -0.011274 2a 3b -> 27a 4b + -0.013539 3a 2b -> 11a 4b + -0.018718 3a 2b -> 27a 4b + 0.013735 4a 2b -> 10a 4b + 0.018791 4a 2b -> 26a 4b + 0.011453 4a 2b -> 30a 4b + -0.013837 5a 2b -> 12a 4b + -0.019415 5a 2b -> 28a 4b + -0.015201 2b 3b -> 5b 13b + 0.014332 2b 3b -> 15b 18b + 0.010414 2b 3b -> 8b 27b + -0.015766 2b 3b -> 5b 29b + -0.015096 2a 2b -> 18a 18b + -0.010122 3a 3b -> 10a 14b + -0.013576 3a 3b -> 18a 18b + -0.010870 3a 3b -> 10a 30b + -0.018029 3a 3b -> 26a 30b + -0.010148 3a 3b -> 13a 13b + -0.010251 3a 3b -> 29a 13b + -0.010663 3a 3b -> 13a 29b + -0.018053 3a 3b -> 29a 29b + -0.010133 3a 3b -> 11a 11b + -0.010001 3a 3b -> 27a 11b + -0.010925 3a 3b -> 11a 27b + -0.018081 3a 3b -> 27a 27b + -0.018130 3a 3b -> 7a 7b + -0.027570 3a 3b -> 15a 7b + -0.027619 3a 3b -> 7a 15b + -0.050825 3a 3b -> 15a 15b + 0.018267 3a 3b -> 31a 15b + 0.018970 3a 3b -> 15a 31b + -0.018145 3a 3b -> 31a 31b + -0.010712 2a 2b -> 16a 16b + 0.014702 2a 2b -> 17a 5b + -0.012597 5a 3b -> 30a 29b + -0.012549 5a 3b -> 28a 27b + -0.012503 5a 3b -> 29a 30b + 0.016922 5a 3b -> 7a 5b + 0.016017 5a 3b -> 15a 5b + -0.012249 5a 3b -> 9a 7b + -0.020915 5a 3b -> 17a 7b + -0.018067 5a 3b -> 9a 15b + -0.036597 5a 3b -> 17a 15b + 0.014887 5a 3b -> 33a 15b + 0.014171 5a 3b -> 17a 31b + -0.013174 5a 3b -> 33a 31b + -0.012470 4a 3b -> 28a 29b + -0.010959 4a 3b -> 7a 8b + -0.010685 4a 3b -> 15a 8b + -0.010742 4a 3b -> 15a 16b + -0.012385 4a 3b -> 8a 7b + -0.020572 4a 3b -> 16a 7b + -0.018442 4a 3b -> 8a 15b + -0.036212 4a 3b -> 16a 15b + 0.014714 4a 3b -> 32a 15b + 0.014160 4a 3b -> 16a 31b + -0.013139 4a 3b -> 32a 31b + -0.010048 2a 3b -> 6a 7b + -0.013804 2a 3b -> 18a 7b + -0.017390 2a 3b -> 6a 15b + -0.027929 2a 3b -> 18a 15b + 0.012597 2a 3b -> 18a 31b + -0.010884 3a 2b -> 18a 15b + -0.016003 2a 3b -> 29a 5b + -0.018232 3a 2b -> 13a 5b + -0.026899 3a 2b -> 29a 5b + 0.010442 2a 3b -> 27a 8b + 0.011787 3a 2b -> 11a 8b + 0.017547 3a 2b -> 27a 8b + 0.010328 3a 2b -> 27a 16b + -0.011961 2a 3b -> 15a 18b + -0.011679 3a 2b -> 15a 6b + -0.019282 3a 2b -> 15a 18b + -0.012028 4a 2b -> 10a 8b + -0.017603 4a 2b -> 26a 8b + -0.010713 4a 2b -> 30a 8b + -0.011706 4a 2b -> 18a 16b + -0.010394 4a 2b -> 26a 16b + -0.018790 4a 2b -> 12a 5b + -0.027700 4a 2b -> 28a 5b + -0.011467 4a 2b -> 16a 6b + -0.018983 4a 2b -> 16a 18b + 0.010047 4a 2b -> 32a 18b + 0.012497 5a 2b -> 6a 5b + -0.021740 5a 2b -> 14a 5b + 0.012279 5a 2b -> 18a 5b + -0.031763 5a 2b -> 30a 5b + 0.012088 5a 2b -> 12a 8b + 0.018171 5a 2b -> 28a 8b + 0.010690 5a 2b -> 28a 16b + -0.011629 5a 2b -> 17a 6b + -0.019193 5a 2b -> 17a 18b + 0.010157 5a 2b -> 33a 18b + -0.018878 4a 5a -> 16a 17a + -0.012734 4a 5a -> 28a 30a + -0.018545 3a 5a -> 15a 17a + -0.012883 3a 5a -> 29a 30a + -0.018341 3a 4a -> 15a 16a + -0.014966 3a 4a -> 26a 27a + 0.010285 2a 3a -> 15a 18a + 0.010404 2a 4a -> 16a 18a + 0.010534 2a 5a -> 17a 18a + + ************************ 2025-08-07 08:54:25 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 830 + Number of restricted diagrams in T^4 equations: 86 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 3.8124E+10 + Probable CPU time per iteration step (hours): 0.38 + Required memory (Mbytes): 1209.6 + Number of intermediates: 534 + Number of intermediates to be stored: 212 + Length of intermediate file (Mbytes): 60.0 + + ************************ 2025-08-07 08:54:28 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 4 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Total number of configurations: 505404 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 47.9 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 57236 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 536180 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 344272 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 13016 + Spin case 5 Alpha: 1 Beta: 3 + Number of excitations: 53163 + Spin case 6 Alpha: 1 Beta: 3 + Number of excitations: 185538 + Spin case 7 Alpha: 2 Beta: 2 + Number of excitations: 1033380 + Spin case 8 Alpha: 2 Beta: 2 + Number of excitations: 1112676 + Spin case 9 Alpha: 3 Beta: 1 + Number of excitations: 1029924 + Spin case 10 Alpha: 3 Beta: 1 + Number of excitations: 344306 + Spin case 11 Alpha: 4 Beta: 0 + Number of excitations: 53451 + Spin case 12 Alpha: 1 Beta: 3 + Number of excitations: 172328 + Spin case 13 Alpha: 1 Beta: 3 + Number of excitations: 185196 + Spin case 14 Alpha: 2 Beta: 2 + Number of excitations: 461096 + Spin case 15 Alpha: 2 Beta: 2 + Number of excitations: 2145184 + Spin case 16 Alpha: 2 Beta: 2 + Number of excitations: 536094 + Spin case 17 Alpha: 3 Beta: 1 + Number of excitations: 953320 + Spin case 18 Alpha: 3 Beta: 1 + Number of excitations: 1029880 + Spin case 19 Alpha: 4 Beta: 0 + Number of excitations: 76464 + Spin case 20 Alpha: 1 Beta: 3 + Number of excitations: 171990 + Spin case 21 Alpha: 1 Beta: 3 + Number of excitations: 57083 + Spin case 22 Alpha: 2 Beta: 2 + Number of excitations: 956918 + Spin case 23 Alpha: 2 Beta: 2 + Number of excitations: 1033092 + Spin case 24 Alpha: 3 Beta: 1 + Number of excitations: 273224 + Spin case 25 Alpha: 3 Beta: 1 + Number of excitations: 953270 + Spin case 26 Alpha: 4 Beta: 0 + Number of excitations: 45644 + Spin case 27 Alpha: 1 Beta: 3 + Number of excitations: 53014 + Spin case 28 Alpha: 2 Beta: 2 + Number of excitations: 461019 + Spin case 29 Alpha: 3 Beta: 1 + Number of excitations: 273256 + Spin case 30 Alpha: 4 Beta: 0 + Number of excitations: 9538 + Number of 4 -fold excitations: 14610752 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 223.9533 223.9533 + Integer: 138.8327 + Total: 362.7860 362.7860 + + + ************************ 2025-08-07 08:54:36 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 224.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 88 + Number of 2-fold excitations: 8873 + Number of 3-fold excitations: 496442 + Total number of determinants: 505404 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 47.9 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.648373285179 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.28048351 + CPU time [min]: 0.661 Wall time [min]: 0.241 + + Iteration 1 CC energy: -75.03164882 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.03716335 + CPU time [min]: 1.032 Wall time [min]: 0.334 + + Iteration 2 CC energy: -75.03524128 Energy decrease: 0.00359246 + ====================================================================== + Norm of residual vector: 0.01314158 + CPU time [min]: 1.405 Wall time [min]: 0.427 + + Iteration 3 CC energy: -75.03558260 Energy decrease: 0.00034133 + ====================================================================== + Norm of residual vector: 0.00449199 + CPU time [min]: 1.779 Wall time [min]: 0.522 + + Iteration 4 CC energy: -75.03590738 Energy decrease: 0.00032478 + ====================================================================== + Norm of residual vector: 0.00228266 + CPU time [min]: 2.161 Wall time [min]: 0.617 + + Iteration 5 CC energy: -75.03598886 Energy decrease: 0.00008148 + ====================================================================== + Norm of residual vector: 0.00099837 + CPU time [min]: 2.541 Wall time [min]: 0.713 + + Iteration 6 CC energy: -75.03604123 Energy decrease: 0.00005236 + ====================================================================== + Norm of residual vector: 0.00048000 + CPU time [min]: 2.923 Wall time [min]: 0.809 + + Iteration 7 CC energy: -75.03605000 Energy decrease: 0.00000878 + ====================================================================== + Norm of residual vector: 0.00021670 + CPU time [min]: 3.304 Wall time [min]: 0.904 + + Iteration 8 CC energy: -75.03604986 Energy decrease: 0.00000014 + ====================================================================== + Norm of residual vector: 0.00007857 + CPU time [min]: 3.692 Wall time [min]: 1.002 + + Iteration 9 CC energy: -75.03604598 Energy decrease: 0.00000388 + ====================================================================== + Norm of residual vector: 0.00002707 + CPU time [min]: 4.083 Wall time [min]: 1.100 + + Iteration 10 CC energy: -75.03604556 Energy decrease: 0.00000042 + ====================================================================== + Norm of residual vector: 0.00000966 + CPU time [min]: 4.477 Wall time [min]: 1.199 + + Iteration 11 CC energy: -75.03604565 Energy decrease: 0.00000009 + ====================================================================== + Norm of residual vector: 0.00000346 + CPU time [min]: 7.368 Wall time [min]: 2.078 + + Iteration 12 CC energy: -75.03604576 Energy decrease: 0.00000011 + ====================================================================== + Norm of residual vector: 0.00000125 + CPU time [min]: 8.126 Wall time [min]: 2.400 + + Iteration 13 CC energy: -75.03604576 Energy decrease: 2.1558E-09 + ====================================================================== + Norm of residual vector: 0.00000049 + CPU time [min]: 8.521 Wall time [min]: 2.499 + + Iteration 14 CC energy: -75.03604575 Energy decrease: 0.00000001 + ====================================================================== + + Iteration has converged in 14 steps. + + Final results: + Total CCSDT energy [au]: -75.036045752807 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 57236 + CPU time [min]: 8.844 Wall time [min]: 2.583 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 536180 + CPU time [min]: 9.687 Wall time [min]: 2.826 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 344272 + CPU time [min]: 10.183 Wall time [min]: 2.965 + ====================================================================== + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 13016 + CPU time [min]: 10.237 Wall time [min]: 2.979 + ====================================================================== + Spin case 5 Alpha: 1 Beta: 3 + Number of excitations: 53163 + CPU time [min]: 10.488 Wall time [min]: 3.047 + ====================================================================== + Spin case 6 Alpha: 1 Beta: 3 + Number of excitations: 185538 + CPU time [min]: 11.316 Wall time [min]: 3.275 + ====================================================================== + Spin case 7 Alpha: 2 Beta: 2 + Number of excitations: 1033380 + CPU time [min]: 12.855 Wall time [min]: 3.725 + ====================================================================== + Spin case 8 Alpha: 2 Beta: 2 + Number of excitations: 1112676 + CPU time [min]: 14.538 Wall time [min]: 4.179 + ====================================================================== + Spin case 9 Alpha: 3 Beta: 1 + Number of excitations: 1029924 + CPU time [min]: 16.119 Wall time [min]: 4.699 + ====================================================================== + Spin case 10 Alpha: 3 Beta: 1 + Number of excitations: 344306 + CPU time [min]: 16.607 Wall time [min]: 4.844 + ====================================================================== + Spin case 11 Alpha: 4 Beta: 0 + Number of excitations: 53451 + CPU time [min]: 16.818 Wall time [min]: 4.904 + ====================================================================== + Spin case 12 Alpha: 1 Beta: 3 + Number of excitations: 172328 + CPU time [min]: 17.716 Wall time [min]: 5.172 + ====================================================================== + Spin case 13 Alpha: 1 Beta: 3 + Number of excitations: 185196 + CPU time [min]: 18.541 Wall time [min]: 5.394 + ====================================================================== + Spin case 14 Alpha: 2 Beta: 2 + Number of excitations: 461096 + CPU time [min]: 19.589 Wall time [min]: 5.819 + ====================================================================== + Spin case 15 Alpha: 2 Beta: 2 + Number of excitations: 2145184 + CPU time [min]: 23.135 Wall time [min]: 6.936 + ====================================================================== + Spin case 16 Alpha: 2 Beta: 2 + Number of excitations: 536094 + CPU time [min]: 23.813 Wall time [min]: 7.122 + ====================================================================== + Spin case 17 Alpha: 3 Beta: 1 + Number of excitations: 953320 + CPU time [min]: 25.319 Wall time [min]: 7.583 + ====================================================================== + Spin case 18 Alpha: 3 Beta: 1 + Number of excitations: 1029880 + CPU time [min]: 26.845 Wall time [min]: 8.011 + ====================================================================== + Spin case 19 Alpha: 4 Beta: 0 + Number of excitations: 76464 + CPU time [min]: 27.145 Wall time [min]: 8.097 + ====================================================================== + Spin case 20 Alpha: 1 Beta: 3 + Number of excitations: 171990 + CPU time [min]: 28.038 Wall time [min]: 8.362 + ====================================================================== + Spin case 21 Alpha: 1 Beta: 3 + Number of excitations: 57083 + CPU time [min]: 28.284 Wall time [min]: 8.427 + ====================================================================== + Spin case 22 Alpha: 2 Beta: 2 + Number of excitations: 956918 + CPU time [min]: 29.732 Wall time [min]: 8.878 + ====================================================================== + Spin case 23 Alpha: 2 Beta: 2 + Number of excitations: 1033092 + CPU time [min]: 31.275 Wall time [min]: 9.348 + ====================================================================== + Spin case 24 Alpha: 3 Beta: 1 + Number of excitations: 273224 + CPU time [min]: 31.655 Wall time [min]: 9.455 + ====================================================================== + Spin case 25 Alpha: 3 Beta: 1 + Number of excitations: 953270 + CPU time [min]: 33.091 Wall time [min]: 9.877 + ====================================================================== + Spin case 26 Alpha: 4 Beta: 0 + Number of excitations: 45644 + CPU time [min]: 33.264 Wall time [min]: 9.927 + ====================================================================== + Spin case 27 Alpha: 1 Beta: 3 + Number of excitations: 53014 + CPU time [min]: 33.545 Wall time [min]: 10.012 + ====================================================================== + Spin case 28 Alpha: 2 Beta: 2 + Number of excitations: 461019 + CPU time [min]: 34.224 Wall time [min]: 10.208 + ====================================================================== + Spin case 29 Alpha: 3 Beta: 1 + Number of excitations: 273256 + CPU time [min]: 34.612 Wall time [min]: 10.314 + ====================================================================== + Spin case 30 Alpha: 4 Beta: 0 + Number of excitations: 9538 + CPU time [min]: 34.650 Wall time [min]: 10.324 + ====================================================================== + Number of 4-fold excitations: 14610752 + + T_2^+ contribution [au]: -0.000062862463 + T_3^+ contribution [au]: -0.000079422801 + T_1^+ * T_2^+ contribution [au]: -0.000015541139 + T_1^+ * contribution [au]: -0.000006090361 + T_2^+ * f_ai contribution [au]: -0.000008338333 + + CPU time [min]: 34.692 Wall time [min]: 10.337 + + Total CCSDT[Q] energy [au]: -75.036108615270 + Total CCSDT(Q)/A energy [au]: -75.036203579209 + Total CCSDT(Q)/B energy [au]: -75.036202466764 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + 0.010425 5a -> 41a + -0.029450 2b -> 10b + 0.012098 2b -> 14b + -0.010720 2b -> 18b + -0.029568 2b -> 26b + 0.011601 2b -> 30b + -0.669767 3b -> 7b + -0.206114 3b -> 15b + 0.034173 3b -> 31b + 0.014399 2a -> 14a + -0.011600 2a -> 26a + 0.024729 2a -> 30a + 0.020924 3a -> 7a + 0.014074 3a -> 23a + -0.011059 4a -> 16a + 0.010026 4a -> 24a + -0.023581 5a -> 9a + -0.034013 5a -> 17a + 0.014991 5a -> 25a + 0.012068 2b 3b -> 11b 4b + 0.011595 2b 3b -> 27b 4b + -0.010504 2a 3b -> 34a 15b + 0.011111 2a 3b -> 34a 31b + -0.010123 4a 2b -> 44a 5b + -0.011735 5a 2b -> 46a 5b + 0.014061 4a 3b -> 7a 4b + 0.010857 4a 3b -> 15a 4b + -0.011591 2a 3b -> 27a 4b + -0.014872 3a 2b -> 11a 4b + -0.019348 3a 2b -> 27a 4b + 0.014884 4a 2b -> 10a 4b + 0.019348 4a 2b -> 26a 4b + 0.011805 4a 2b -> 30a 4b + -0.014936 5a 2b -> 12a 4b + -0.019997 5a 2b -> 28a 4b + 0.010337 2b 3b -> 8b 11b + -0.016411 2b 3b -> 5b 13b + -0.010136 2b 3b -> 6b 15b + 0.014977 2b 3b -> 15b 18b + 0.010836 2b 3b -> 8b 27b + -0.016368 2b 3b -> 5b 29b + -0.015390 2a 2b -> 18a 18b + -0.010766 3a 3b -> 10a 14b + -0.010225 3a 3b -> 26a 14b + -0.013828 3a 3b -> 18a 18b + -0.011177 3a 3b -> 10a 30b + -0.018279 3a 3b -> 26a 30b + -0.010791 3a 3b -> 13a 13b + -0.010495 3a 3b -> 29a 13b + -0.010911 3a 3b -> 13a 29b + -0.018258 3a 3b -> 29a 29b + -0.010767 3a 3b -> 11a 11b + -0.010225 3a 3b -> 27a 11b + -0.011178 3a 3b -> 11a 27b + -0.018279 3a 3b -> 27a 27b + -0.020188 3a 3b -> 7a 7b + -0.029121 3a 3b -> 15a 7b + -0.029423 3a 3b -> 7a 15b + -0.052445 3a 3b -> 15a 15b + 0.018492 3a 3b -> 31a 15b + 0.019198 3a 3b -> 15a 31b + -0.018478 3a 3b -> 31a 31b + -0.010162 2a 2b -> 16a 8b + -0.011037 2a 2b -> 16a 16b + 0.015320 2a 2b -> 17a 5b + 0.010154 3a 3b -> 9a 5b + 0.010076 3a 3b -> 17a 5b + -0.012796 5a 3b -> 30a 29b + -0.012749 5a 3b -> 28a 27b + -0.012750 5a 3b -> 29a 30b + 0.020709 5a 3b -> 7a 5b + 0.017512 5a 3b -> 15a 5b + -0.013699 5a 3b -> 9a 7b + -0.022270 5a 3b -> 17a 7b + -0.019253 5a 3b -> 9a 15b + -0.038017 5a 3b -> 17a 15b + 0.015162 5a 3b -> 33a 15b + 0.014411 5a 3b -> 17a 31b + -0.013521 5a 3b -> 33a 31b + -0.012672 4a 3b -> 28a 29b + -0.013551 4a 3b -> 7a 8b + -0.011754 4a 3b -> 15a 8b + -0.011318 4a 3b -> 15a 16b + -0.013934 4a 3b -> 8a 7b + -0.021961 4a 3b -> 16a 7b + -0.019726 4a 3b -> 8a 15b + -0.037655 4a 3b -> 16a 15b + 0.014965 4a 3b -> 32a 15b + 0.014389 4a 3b -> 16a 31b + -0.013471 4a 3b -> 32a 31b + -0.010703 2a 3b -> 6a 7b + -0.014185 2a 3b -> 18a 7b + -0.017970 2a 3b -> 6a 15b + -0.028395 2a 3b -> 18a 15b + 0.012729 2a 3b -> 18a 31b + -0.011040 3a 2b -> 18a 15b + -0.016441 2a 3b -> 29a 5b + -0.019854 3a 2b -> 13a 5b + -0.027707 3a 2b -> 29a 5b + 0.010732 2a 3b -> 27a 8b + 0.012805 3a 2b -> 11a 8b + 0.018079 3a 2b -> 27a 8b + 0.010531 3a 2b -> 27a 16b + -0.012027 2a 3b -> 15a 18b + -0.012542 3a 2b -> 15a 6b + -0.020055 3a 2b -> 15a 18b + -0.012901 4a 2b -> 10a 8b + -0.018073 4a 2b -> 26a 8b + -0.011005 4a 2b -> 30a 8b + -0.012059 4a 2b -> 18a 16b + -0.010560 4a 2b -> 26a 16b + -0.020154 4a 2b -> 12a 5b + -0.028439 4a 2b -> 28a 5b + -0.012267 4a 2b -> 16a 6b + -0.019690 4a 2b -> 16a 18b + 0.010103 4a 2b -> 32a 18b + 0.013624 5a 2b -> 6a 5b + -0.023272 5a 2b -> 14a 5b + 0.012663 5a 2b -> 18a 5b + -0.032606 5a 2b -> 30a 5b + 0.012914 5a 2b -> 12a 8b + 0.018661 5a 2b -> 28a 8b + 0.010868 5a 2b -> 28a 16b + -0.012413 5a 2b -> 17a 6b + -0.019887 5a 2b -> 17a 18b + 0.010219 5a 2b -> 33a 18b + -0.020012 4a 5a -> 16a 17a + -0.013028 4a 5a -> 28a 30a + -0.010977 3a 5a -> 7a 17a + -0.019899 3a 5a -> 15a 17a + -0.013202 3a 5a -> 29a 30a + -0.010827 3a 4a -> 7a 16a + -0.019708 3a 4a -> 15a 16a + -0.015302 3a 4a -> 26a 27a + 0.010670 2a 3a -> 15a 18a + 0.010784 2a 4a -> 16a 18a + 0.010900 2a 5a -> 17a 18a + + ************************ 2025-08-07 09:04:58 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 77 + Number of diagrams in T^5 equations: 8 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 1956 + Number of restricted diagrams in T^5 equations: 270 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.1419E+12 + Probable CPU time per iteration step (hours): 21.42 + Required memory (Mbytes): 2118.5 + Number of intermediates: 979 + Number of intermediates to be stored: 397 + Length of intermediate file (Mbytes): 2678.6 + + ************************ 2025-08-07 09:05:36 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 5 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Number of 4 -fold excitations: 14610752 + Total number of configurations: 15116156 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 1700.1 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 1547736 + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 4644336 + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 1078405 + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 12366 + Spin case 5 Alpha: 2 Beta: 3 + Number of excitations: 2980776 + Spin case 6 Alpha: 2 Beta: 3 + Number of excitations: 5001604 + Spin case 7 Alpha: 3 Beta: 2 + Number of excitations: 13927852 + Spin case 8 Alpha: 3 Beta: 2 + Number of excitations: 9633176 + Spin case 9 Alpha: 4 Beta: 1 + Number of excitations: 4475772 + Spin case 10 Alpha: 4 Beta: 1 + Number of excitations: 1078573 + Spin case 11 Alpha: 5 Beta: 0 + Number of excitations: 67107 + Spin case 12 Alpha: 2 Beta: 3 + Number of excitations: 1330618 + Spin case 13 Alpha: 2 Beta: 3 + Number of excitations: 9633168 + Spin case 14 Alpha: 2 Beta: 3 + Number of excitations: 5000868 + Spin case 15 Alpha: 3 Beta: 2 + Number of excitations: 12895908 + Spin case 16 Alpha: 3 Beta: 2 + Number of excitations: 28883376 + Spin case 17 Alpha: 3 Beta: 2 + Number of excitations: 4644294 + Spin case 18 Alpha: 4 Beta: 1 + Number of excitations: 6442404 + Spin case 19 Alpha: 4 Beta: 1 + Number of excitations: 4475916 + Spin case 20 Alpha: 5 Beta: 0 + Number of excitations: 133330 + Spin case 21 Alpha: 2 Beta: 3 + Number of excitations: 4300378 + Spin case 22 Alpha: 2 Beta: 3 + Number of excitations: 9631440 + Spin case 23 Alpha: 2 Beta: 3 + Number of excitations: 1547702 + Spin case 24 Alpha: 3 Beta: 2 + Number of excitations: 3685776 + Spin case 25 Alpha: 3 Beta: 2 + Number of excitations: 26742344 + Spin case 26 Alpha: 3 Beta: 2 + Number of excitations: 13928472 + Spin case 27 Alpha: 4 Beta: 1 + Number of excitations: 3824688 + Spin case 28 Alpha: 4 Beta: 1 + Number of excitations: 6442244 + Spin case 29 Alpha: 5 Beta: 0 + Number of excitations: 123084 + Spin case 30 Alpha: 2 Beta: 3 + Number of excitations: 4299594 + Spin case 31 Alpha: 2 Beta: 3 + Number of excitations: 2979912 + Spin case 32 Alpha: 3 Beta: 2 + Number of excitations: 7645216 + Spin case 33 Alpha: 3 Beta: 2 + Number of excitations: 12896670 + Spin case 34 Alpha: 4 Beta: 1 + Number of excitations: 787902 + Spin case 35 Alpha: 4 Beta: 1 + Number of excitations: 3824784 + Spin case 36 Alpha: 5 Beta: 0 + Number of excitations: 52802 + Spin case 37 Alpha: 2 Beta: 3 + Number of excitations: 1330563 + Spin case 38 Alpha: 3 Beta: 2 + Number of excitations: 3685680 + Spin case 39 Alpha: 4 Beta: 1 + Number of excitations: 788058 + Spin case 40 Alpha: 5 Beta: 0 + Number of excitations: 8332 + Number of 5 -fold excitations: 226413226 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 836.3714 836.3714 + Integer: 2126.1466 + Total: 2962.5180 2962.5180 + + + ************************ 2025-08-07 09:07:02 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ(P) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 836.4 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 88 + Number of 2-fold excitations: 8873 + Number of 3-fold excitations: 496442 + Number of 4-fold excitations: 14610752 + Total number of determinants: 15116156 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 1700.1 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.648373285179 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.04750739 + CPU time [min]: 20.431 Wall time [min]: 5.473 + + Iteration 1 CC energy: -75.03604575 Energy decrease: 4.1633E-09 + ====================================================================== + Norm of residual vector: 0.00708146 + CPU time [min]: 36.719 Wall time [min]: 9.700 + + Iteration 2 CC energy: -75.03602565 Energy decrease: 0.00002010 + ====================================================================== + Norm of residual vector: 0.00229585 + CPU time [min]: 53.568 Wall time [min]: 14.065 + + Iteration 3 CC energy: -75.03615545 Energy decrease: 0.00012979 + ====================================================================== + Norm of residual vector: 0.00084891 + CPU time [min]: 70.677 Wall time [min]: 18.475 + + Iteration 4 CC energy: -75.03617537 Energy decrease: 0.00001993 + ====================================================================== + Norm of residual vector: 0.00031608 + CPU time [min]: 88.394 Wall time [min]: 23.224 + + Iteration 5 CC energy: -75.03619100 Energy decrease: 0.00001563 + ====================================================================== + Norm of residual vector: 0.00012454 + CPU time [min]: 105.816 Wall time [min]: 27.783 + + Iteration 6 CC energy: -75.03619277 Energy decrease: 0.00000177 + ====================================================================== + Norm of residual vector: 0.00004849 + CPU time [min]: 123.323 Wall time [min]: 32.405 + + Iteration 7 CC energy: -75.03619504 Energy decrease: 0.00000227 + ====================================================================== + Norm of residual vector: 0.00002516 + CPU time [min]: 140.813 Wall time [min]: 36.976 + + Iteration 8 CC energy: -75.03619543 Energy decrease: 0.00000039 + ====================================================================== + Norm of residual vector: 0.00001237 + CPU time [min]: 158.859 Wall time [min]: 41.736 + + Iteration 9 CC energy: -75.03619574 Energy decrease: 0.00000031 + ====================================================================== + Norm of residual vector: 0.00000514 + CPU time [min]: 175.901 Wall time [min]: 46.114 + + Iteration 10 CC energy: -75.03619562 Energy decrease: 0.00000012 + ====================================================================== + Norm of residual vector: 0.00000187 + CPU time [min]: 193.073 Wall time [min]: 50.486 + + Iteration 11 CC energy: -75.03619556 Energy decrease: 0.00000005 + ====================================================================== + Norm of residual vector: 0.00000067 + CPU time [min]: 210.855 Wall time [min]: 55.156 + + Iteration 12 CC energy: -75.03619556 Energy decrease: 1.6699E-09 + ====================================================================== + + Iteration has converged in 12 steps. + + Final results: + Total CCSDTQ energy [au]: -75.036195560574 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 1547736 + CPU time [min]: 220.555 Wall time [min]: 58.027 + ====================================================================== + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 4644336 + CPU time [min]: 235.756 Wall time [min]: 62.052 + ====================================================================== + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 1078405 + CPU time [min]: 240.599 Wall time [min]: 63.519 + ====================================================================== + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 12366 + CPU time [min]: 240.817 Wall time [min]: 63.580 + ====================================================================== + Spin case 5 Alpha: 2 Beta: 3 + Number of excitations: 2980776 + CPU time [min]: 257.679 Wall time [min]: 68.576 + ====================================================================== + Spin case 6 Alpha: 2 Beta: 3 + Number of excitations: 5001604 + CPU time [min]: 287.508 Wall time [min]: 77.211 + ====================================================================== + Spin case 7 Alpha: 3 Beta: 2 + Number of excitations: 13927852 + CPU time [min]: 333.904 Wall time [min]: 89.452 + ====================================================================== + Spin case 8 Alpha: 3 Beta: 2 + Number of excitations: 9633176 + CPU time [min]: 365.982 Wall time [min]: 100.205 + ====================================================================== + Spin case 9 Alpha: 4 Beta: 1 + Number of excitations: 4475772 + CPU time [min]: 388.218 Wall time [min]: 106.780 + ====================================================================== + Spin case 10 Alpha: 4 Beta: 1 + Number of excitations: 1078573 + CPU time [min]: 393.322 Wall time [min]: 108.391 + ====================================================================== + Spin case 11 Alpha: 5 Beta: 0 + Number of excitations: 67107 + CPU time [min]: 394.647 Wall time [min]: 108.810 + ====================================================================== + Spin case 12 Alpha: 2 Beta: 3 + Number of excitations: 1330618 + CPU time [min]: 402.005 Wall time [min]: 111.092 + ====================================================================== + Spin case 13 Alpha: 2 Beta: 3 + Number of excitations: 9633168 + CPU time [min]: 468.610 Wall time [min]: 129.165 + ====================================================================== + Spin case 14 Alpha: 2 Beta: 3 + Number of excitations: 5000868 + CPU time [min]: 498.485 Wall time [min]: 137.554 + ====================================================================== + Spin case 15 Alpha: 3 Beta: 2 + Number of excitations: 12895908 + CPU time [min]: 544.621 Wall time [min]: 149.703 + ====================================================================== + Spin case 16 Alpha: 3 Beta: 2 + Number of excitations: 28883376 + CPU time [min]: 644.551 Wall time [min]: 180.056 + ====================================================================== + Spin case 17 Alpha: 3 Beta: 2 + Number of excitations: 4644294 + CPU time [min]: 660.515 Wall time [min]: 185.106 + ====================================================================== + Spin case 18 Alpha: 4 Beta: 1 + Number of excitations: 6442404 + CPU time [min]: 691.948 Wall time [min]: 194.952 + ====================================================================== + Spin case 19 Alpha: 4 Beta: 1 + Number of excitations: 4475916 + CPU time [min]: 713.443 Wall time [min]: 207.132 + ====================================================================== + Spin case 20 Alpha: 5 Beta: 0 + Number of excitations: 133330 + CPU time [min]: 716.261 Wall time [min]: 208.010 + ====================================================================== + Spin case 21 Alpha: 2 Beta: 3 + Number of excitations: 4300378 + CPU time [min]: 740.044 Wall time [min]: 214.604 + ====================================================================== + Spin case 22 Alpha: 2 Beta: 3 + Number of excitations: 9631440 + CPU time [min]: 797.935 Wall time [min]: 230.132 + ====================================================================== + Spin case 23 Alpha: 2 Beta: 3 + Number of excitations: 1547702 + CPU time [min]: 805.538 Wall time [min]: 232.304 + ====================================================================== + Spin case 24 Alpha: 3 Beta: 2 + Number of excitations: 3685776 + CPU time [min]: 816.313 Wall time [min]: 235.550 + ====================================================================== + Spin case 25 Alpha: 3 Beta: 2 + Number of excitations: 26742344 + CPU time [min]: 923.327 Wall time [min]: 268.704 + ====================================================================== + Spin case 26 Alpha: 3 Beta: 2 + Number of excitations: 13928472 + CPU time [min]: 972.368 Wall time [min]: 282.281 + ====================================================================== + Spin case 27 Alpha: 4 Beta: 1 + Number of excitations: 3824688 + CPU time [min]: 990.781 Wall time [min]: 288.235 + ====================================================================== + Spin case 28 Alpha: 4 Beta: 1 + Number of excitations: 6442244 + CPU time [min]: 1020.642 Wall time [min]: 297.445 + ====================================================================== + Spin case 29 Alpha: 5 Beta: 0 + Number of excitations: 123084 + CPU time [min]: 1022.998 Wall time [min]: 298.224 + ====================================================================== + Spin case 30 Alpha: 2 Beta: 3 + Number of excitations: 4299594 + CPU time [min]: 1048.110 Wall time [min]: 305.291 + ====================================================================== + Spin case 31 Alpha: 2 Beta: 3 + Number of excitations: 2979912 + CPU time [min]: 1067.108 Wall time [min]: 311.358 + ====================================================================== + Spin case 32 Alpha: 3 Beta: 2 + Number of excitations: 7645216 + CPU time [min]: 1089.805 Wall time [min]: 318.584 + ====================================================================== + Spin case 33 Alpha: 3 Beta: 2 + Number of excitations: 12896670 + CPU time [min]: 1138.960 Wall time [min]: 333.461 + ====================================================================== + Spin case 34 Alpha: 4 Beta: 1 + Number of excitations: 787902 + CPU time [min]: 1142.332 Wall time [min]: 334.506 + ====================================================================== + Spin case 35 Alpha: 4 Beta: 1 + Number of excitations: 3824784 + CPU time [min]: 1160.014 Wall time [min]: 340.110 + ====================================================================== + Spin case 36 Alpha: 5 Beta: 0 + Number of excitations: 52802 + CPU time [min]: 1160.918 Wall time [min]: 340.393 + ====================================================================== + Spin case 37 Alpha: 2 Beta: 3 + Number of excitations: 1330563 + CPU time [min]: 1167.542 Wall time [min]: 342.315 + ====================================================================== + Spin case 38 Alpha: 3 Beta: 2 + Number of excitations: 3685680 + CPU time [min]: 1178.629 Wall time [min]: 345.728 + ====================================================================== + Spin case 39 Alpha: 4 Beta: 1 + Number of excitations: 788058 + CPU time [min]: 1181.939 Wall time [min]: 346.738 + ====================================================================== + Spin case 40 Alpha: 5 Beta: 0 + Number of excitations: 8332 + CPU time [min]: 1182.070 Wall time [min]: 346.777 + ====================================================================== + Number of 5-fold excitations: 226413226 + + T_3^+ contribution [au]: -0.000001132653 + T_1^+ * T_2^+ contribution [au]: -0.000000988924 + T_1^+ * contribution [au]: -0.000000653060 + T_2^+ * f_ai contribution [au]: -0.000000288947 + T_2^+ contribution [au]: -0.000000909704 + + CPU time [min]: 1182.435 Wall time [min]: 346.917 + + Total CCSDTQ[P] energy [au]: -75.036198591855 + Total CCSDTQ(P)/A energy [au]: -75.036198591855 + Total CCSDTQ(P)/B energy [au]: -75.036198544938 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + 0.010425 5a -> 41a + -0.029451 2b -> 10b + 0.012099 2b -> 14b + -0.010733 2b -> 18b + -0.029569 2b -> 26b + 0.011604 2b -> 30b + -0.669898 3b -> 7b + -0.206162 3b -> 15b + 0.034173 3b -> 31b + 0.014402 2a -> 14a + -0.011602 2a -> 26a + 0.024730 2a -> 30a + 0.020893 3a -> 7a + 0.014071 3a -> 23a + -0.011081 4a -> 16a + 0.010025 4a -> 24a + -0.023636 5a -> 9a + -0.034038 5a -> 17a + 0.014989 5a -> 25a + 0.012099 2b 3b -> 11b 4b + 0.011604 2b 3b -> 27b 4b + -0.010506 2a 3b -> 34a 15b + 0.011108 2a 3b -> 34a 31b + -0.010122 4a 2b -> 44a 5b + -0.011734 5a 2b -> 46a 5b + 0.014182 4a 3b -> 7a 4b + 0.010900 4a 3b -> 15a 4b + -0.011601 2a 3b -> 27a 4b + -0.014920 3a 2b -> 11a 4b + -0.019361 3a 2b -> 27a 4b + 0.014921 4a 2b -> 10a 4b + 0.019361 4a 2b -> 26a 4b + 0.011812 4a 2b -> 30a 4b + -0.014968 5a 2b -> 12a 4b + -0.020010 5a 2b -> 28a 4b + 0.010359 2b 3b -> 8b 11b + -0.016447 2b 3b -> 5b 13b + -0.010149 2b 3b -> 6b 15b + 0.014994 2b 3b -> 15b 18b + 0.010844 2b 3b -> 8b 27b + -0.016379 2b 3b -> 5b 29b + -0.015398 2a 2b -> 18a 18b + -0.010779 3a 3b -> 10a 14b + -0.010232 3a 3b -> 26a 14b + -0.013832 3a 3b -> 18a 18b + -0.011185 3a 3b -> 10a 30b + -0.018288 3a 3b -> 26a 30b + -0.010805 3a 3b -> 13a 13b + -0.010503 3a 3b -> 29a 13b + -0.010918 3a 3b -> 13a 29b + -0.018267 3a 3b -> 29a 29b + -0.010779 3a 3b -> 11a 11b + -0.010232 3a 3b -> 27a 11b + -0.011185 3a 3b -> 11a 27b + -0.018288 3a 3b -> 27a 27b + -0.020245 3a 3b -> 7a 7b + -0.029167 3a 3b -> 15a 7b + -0.029461 3a 3b -> 7a 15b + -0.052505 3a 3b -> 15a 15b + 0.018499 3a 3b -> 31a 15b + 0.019207 3a 3b -> 15a 31b + -0.018474 3a 3b -> 31a 31b + -0.010173 2a 2b -> 16a 8b + -0.011043 2a 2b -> 16a 16b + 0.015335 2a 2b -> 17a 5b + 0.010179 3a 3b -> 9a 5b + 0.010093 3a 3b -> 17a 5b + -0.012803 5a 3b -> 30a 29b + -0.012756 5a 3b -> 28a 27b + -0.012756 5a 3b -> 29a 30b + 0.020843 5a 3b -> 7a 5b + 0.017562 5a 3b -> 15a 5b + -0.013737 5a 3b -> 9a 7b + -0.022304 5a 3b -> 17a 7b + -0.019274 5a 3b -> 9a 15b + -0.038062 5a 3b -> 17a 15b + 0.015169 5a 3b -> 33a 15b + 0.014418 5a 3b -> 17a 31b + -0.013518 5a 3b -> 33a 31b + -0.012679 4a 3b -> 28a 29b + -0.013648 4a 3b -> 7a 8b + -0.011789 4a 3b -> 15a 8b + -0.011335 4a 3b -> 15a 16b + -0.013980 4a 3b -> 8a 7b + -0.021999 4a 3b -> 16a 7b + -0.019751 4a 3b -> 8a 15b + -0.037701 4a 3b -> 16a 15b + 0.014972 4a 3b -> 32a 15b + 0.014396 4a 3b -> 16a 31b + -0.013468 4a 3b -> 32a 31b + -0.010717 2a 3b -> 6a 7b + -0.014193 2a 3b -> 18a 7b + -0.017979 2a 3b -> 6a 15b + -0.028414 2a 3b -> 18a 15b + 0.012733 2a 3b -> 18a 31b + -0.011042 3a 2b -> 18a 15b + -0.016454 2a 3b -> 29a 5b + -0.019910 3a 2b -> 13a 5b + -0.027725 3a 2b -> 29a 5b + 0.010740 2a 3b -> 27a 8b + 0.012839 3a 2b -> 11a 8b + 0.018091 3a 2b -> 27a 8b + 0.010536 3a 2b -> 27a 16b + -0.012036 2a 3b -> 15a 18b + -0.012570 3a 2b -> 15a 6b + -0.020077 3a 2b -> 15a 18b + -0.012928 4a 2b -> 10a 8b + -0.018084 4a 2b -> 26a 8b + -0.011011 4a 2b -> 30a 8b + -0.012067 4a 2b -> 18a 16b + -0.010566 4a 2b -> 26a 16b + -0.020194 4a 2b -> 12a 5b + -0.028455 4a 2b -> 28a 5b + -0.012290 4a 2b -> 16a 6b + -0.019708 4a 2b -> 16a 18b + 0.010107 4a 2b -> 32a 18b + 0.013666 5a 2b -> 6a 5b + -0.023316 5a 2b -> 14a 5b + 0.012677 5a 2b -> 18a 5b + -0.032626 5a 2b -> 30a 5b + 0.012936 5a 2b -> 12a 8b + 0.018672 5a 2b -> 28a 8b + 0.010873 5a 2b -> 28a 16b + -0.012434 5a 2b -> 17a 6b + -0.019905 5a 2b -> 17a 18b + 0.010223 5a 2b -> 33a 18b + -0.020050 4a 5a -> 16a 17a + -0.013038 4a 5a -> 28a 30a + -0.011039 3a 5a -> 7a 17a + -0.019943 3a 5a -> 15a 17a + -0.013211 3a 5a -> 29a 30a + -0.010895 3a 4a -> 7a 16a + -0.019753 3a 4a -> 15a 16a + -0.015311 3a 4a -> 26a 27a + 0.010680 2a 3a -> 15a 18a + 0.010792 2a 4a -> 16a 18a + 0.010907 2a 5a -> 17a 18a + + ************************ 2025-08-07 14:53:59 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 81 + Number of diagrams in T^5 equations: 102 + Number of diagrams in T^6 equations: 14 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 2035 + Number of restricted diagrams in T^5 equations: 3948 + Number of restricted diagrams in T^6 equations: 730 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.3359E+13 + Probable CPU time per iteration step (hours): 733.59 + Required memory (Mbytes): 18360.0 + Number of intermediates: 1683 + Number of intermediates to be stored: 699 + Length of intermediate file (Mbytes): 108485.3 + + ************************ 2025-08-07 14:54:40 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 6 ) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 88 + Number of 2 -fold excitations: 8873 + Number of 3 -fold excitations: 496442 + Number of 4 -fold excitations: 14610752 + Number of 5 -fold excitations: 226413226 + Total number of configurations: 241529382 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 61579.3 + + ====================================================================== + + Spin case 1 Alpha: 3 Beta: 3 + Number of excitations: 13414592 + Spin case 2 Alpha: 4 Beta: 2 + Number of excitations: 14517062 + Spin case 3 Alpha: 5 Beta: 1 + Number of excitations: 1032840 + Spin case 4 Alpha: 3 Beta: 3 + Number of excitations: 40246524 + Spin case 5 Alpha: 3 Beta: 3 + Number of excitations: 43341996 + Spin case 6 Alpha: 4 Beta: 2 + Number of excitations: 60374970 + Spin case 7 Alpha: 4 Beta: 2 + Number of excitations: 30117065 + Spin case 8 Alpha: 5 Beta: 1 + Number of excitations: 5598915 + Spin case 9 Alpha: 5 Beta: 1 + Number of excitations: 1032930 + Spin case 10 Alpha: 3 Beta: 3 + Number of excitations: 37264840 + Spin case 11 Alpha: 3 Beta: 3 + Number of excitations: 130020944 + Spin case 12 Alpha: 3 Beta: 3 + Number of excitations: 43340952 + Spin case 13 Alpha: 4 Beta: 2 + Number of excitations: 87058184 + Spin case 14 Alpha: 4 Beta: 2 + Number of excitations: 125230608 + Spin case 15 Alpha: 4 Beta: 2 + Number of excitations: 14515899 + Spin case 16 Alpha: 5 Beta: 1 + Number of excitations: 11182256 + Spin case 17 Alpha: 5 Beta: 1 + Number of excitations: 5599336 + Spin case 18 Alpha: 3 Beta: 3 + Number of excitations: 10646904 + Spin case 19 Alpha: 3 Beta: 3 + Number of excitations: 120388740 + Spin case 20 Alpha: 3 Beta: 3 + Number of excitations: 130024440 + Spin case 21 Alpha: 3 Beta: 3 + Number of excitations: 13414466 + Spin case 22 Alpha: 4 Beta: 2 + Number of excitations: 51601320 + Spin case 23 Alpha: 4 Beta: 2 + Number of excitations: 180550434 + Spin case 24 Alpha: 4 Beta: 2 + Number of excitations: 60373674 + Spin case 25 Alpha: 5 Beta: 1 + Number of excitations: 10321416 + Spin case 26 Alpha: 5 Beta: 1 + Number of excitations: 11182513 + Spin case 27 Alpha: 3 Beta: 3 + Number of excitations: 34398768 + Spin case 28 Alpha: 3 Beta: 3 + Number of excitations: 120392376 + Spin case 29 Alpha: 3 Beta: 3 + Number of excitations: 40248832 + Spin case 30 Alpha: 4 Beta: 2 + Number of excitations: 10600704 + Spin case 31 Alpha: 4 Beta: 2 + Number of excitations: 107030592 + Spin case 32 Alpha: 4 Beta: 2 + Number of excitations: 87060474 + Spin case 33 Alpha: 5 Beta: 1 + Number of excitations: 4403320 + Spin case 34 Alpha: 5 Beta: 1 + Number of excitations: 10321656 + Spin case 35 Alpha: 3 Beta: 3 + Number of excitations: 34398000 + Spin case 36 Alpha: 3 Beta: 3 + Number of excitations: 37267126 + Spin case 37 Alpha: 4 Beta: 2 + Number of excitations: 21993066 + Spin case 38 Alpha: 4 Beta: 2 + Number of excitations: 51600456 + Spin case 39 Alpha: 5 Beta: 1 + Number of excitations: 691810 + Spin case 40 Alpha: 5 Beta: 1 + Number of excitations: 4403690 + Spin case 41 Alpha: 3 Beta: 3 + Number of excitations: 10647000 + Spin case 42 Alpha: 4 Beta: 2 + Number of excitations: 10599750 + Spin case 43 Alpha: 5 Beta: 1 + Number of excitations: 691916 + Number of 6 -fold excitations: 1839143356 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 14691.9413 14691.9413 + Integer: 2182.9144 + Total: 16874.8557 16874.8557 + + + ************************ 2025-08-07 14:57:01 ************************* + Executing mrcc... + + ********************************************************************** + CC(5)(6) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 14691.9 Mbytes of memory... + Number of spinorbitals: 118 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 56 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 88 + Number of 2-fold excitations: 8873 + Number of 3-fold excitations: 496442 + Number of 4-fold excitations: 14610752 + Number of 5-fold excitations: 226413226 + Total number of determinants: 241529382 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 61579.3 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.648373285179 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00779076 + CPU time [min]: 343.185 Wall time [min]: 107.021 + + Iteration 1 CC energy: -75.03619557 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00129894 + CPU time [min]: 682.427 Wall time [min]: 210.863 + + Iteration 2 CC energy: -75.03619556 Energy decrease: 1.7866E-09 + ====================================================================== diff --git a/O/NR/PySCF-MRCC/AE/aCV3Z/CC5/pyscf.out b/O/NR/PySCF-MRCC/AE/aCV3Z/CC5/pyscf.out new file mode 100644 index 0000000..01e1e07 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV3Z/CC5/pyscf.out @@ -0,0 +1,15652 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Neutral/AE/aCV3Z/CC-8/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCVTZ-EMSL.gbs', 'O') + }, + charge = 0, + spin = 2, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 4000, +) +mf = mol.UHF().set(conv_tol=1e-14,max_cycle=9999,ddm_tol=1e-14,direct_scf_tol=1e-14,chkfile=name+'.chk',init_guess='atom',irrep_nelec={'Ag': 4, 'B3u':2 , 'B2u':1 ,'B1u':1 }) +mf.kernel() + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nc31420.narval.calcul.quebec', release='4.18.0-553.34.1.el8_10.x86_64', version='#1 SMP Wed Jan 8 14:44:18 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Sat Feb 8 09:21:28 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 8 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 2 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [1 /1 ] 21.032 1 +[INPUT] 0 0 [10 /2 ] 15330 0.000508 -0.000115 + 2299 0.003929 -0.000895 + 522.4 0.020243 -0.004636 + 147.3 0.079181 -0.018724 + 47.55 0.230687 -0.058463 + 16.76 0.433118 -0.136463 + 6.207 0.35026 -0.17574 + 1.752 0.042728 0.160934 + 0.6882 -0.008154 0.603418 + 0.2384 0.002381 0.378765 +[INPUT] 0 0 [1 /1 ] 7.845 1 +[INPUT] 0 0 [1 /1 ] 1.752 1 +[INPUT] 0 0 [1 /1 ] 0.2384 1 +[INPUT] 0 0 [1 /1 ] 0.07376 1 +[INPUT] 1 0 [1 /1 ] 57.437 1 +[INPUT] 1 0 [1 /1 ] 15.159 1 +[INPUT] 1 0 [1 /1 ] 0.7156 1 +[INPUT] 1 0 [5 /1 ] 34.46 0.015928 + 7.749 0.09974 + 2.28 0.310492 + 0.7156 0.491026 + 0.214 0.336337 +[INPUT] 1 0 [1 /1 ] 0.214 1 +[INPUT] 1 0 [1 /1 ] 0.05974 1 +[INPUT] 2 0 [1 /1 ] 15.858 1 +[INPUT] 2 0 [1 /1 ] 2.314 1 +[INPUT] 2 0 [1 /1 ] 0.645 1 +[INPUT] 2 0 [1 /1 ] 0.214 1 +[INPUT] 3 0 [1 /1 ] 1.428 1 +[INPUT] 3 0 [1 /1 ] 0.5 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 15 +num. orbitals of irrep B1g = 4 +num. orbitals of irrep B2g = 4 +num. orbitals of irrep B3g = 4 +num. orbitals of irrep Au = 2 +num. orbitals of irrep B1u = 10 +num. orbitals of irrep B2u = 10 +num. orbitals of irrep B3u = 10 +number of shells = 18 +number of NR pGTOs = 79 +number of NR cGTOs = 59 +basis = {'O': [[0, [21.032, 1.0]], [0, [15330.0, 0.000508, -0.000115], [2299.0, 0.003929, -0.000895], [522.4, 0.020243, -0.004636], [147.3, 0.079181, -0.018724], [47.55, 0.230687, -0.058463], [16.76, 0.433118, -0.136463], [6.207, 0.35026, -0.17574], [1.752, 0.042728, 0.160934], [0.6882, -0.008154, 0.603418], [0.2384, 0.002381, 0.378765]], [0, [7.845, 1.0]], [0, [1.752, 1.0]], [0, [0.2384, 1.0]], [0, [0.07376, 1.0]], [1, [57.437, 1.0]], [1, [15.159, 1.0]], [1, [0.7156, 1.0]], [1, [34.46, 0.015928], [7.749, 0.09974], [2.28, 0.310492], [0.7156, 0.491026], [0.214, 0.336337]], [1, [0.214, 1.0]], [1, [0.05974, 1.0]], [2, [15.858, 1.0]], [2, [2.314, 1.0]], [2, [0.645, 1.0]], [2, [0.214, 1.0]], [3, [1.428, 1.0]], [3, [0.5, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [21.032] +bas 1, expnt(s) = [1.533e+04 2.299e+03 5.224e+02 1.473e+02 4.755e+01 1.676e+01 6.207e+00 + 1.752e+00 6.882e-01 2.384e-01] +bas 2, expnt(s) = [7.845] +bas 3, expnt(s) = [1.752] +bas 4, expnt(s) = [0.2384] +bas 5, expnt(s) = [0.07376] +bas 6, expnt(s) = [57.437] +bas 7, expnt(s) = [15.159] +bas 8, expnt(s) = [0.7156] +bas 9, expnt(s) = [34.46 7.749 2.28 0.7156 0.214 ] +bas 10, expnt(s) = [0.214] +bas 11, expnt(s) = [0.05974] +bas 12, expnt(s) = [15.858] +bas 13, expnt(s) = [2.314] +bas 14, expnt(s) = [0.645] +bas 15, expnt(s) = [0.214] +bas 16, expnt(s) = [1.428] +bas 17, expnt(s) = [0.5] +CPU time: 1.27 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 1 1 0 24 25 0] + [ 0 0 10 2 0 26 36 0] + [ 0 0 1 1 0 56 57 0] + [ 0 0 1 1 0 58 59 0] + [ 0 0 1 1 0 60 61 0] + [ 0 0 1 1 0 62 63 0] + [ 0 1 1 1 0 64 65 0] + [ 0 1 1 1 0 66 67 0] + [ 0 1 1 1 0 68 69 0] + [ 0 1 5 1 0 70 75 0] + [ 0 1 1 1 0 80 81 0] + [ 0 1 1 1 0 82 83 0] + [ 0 2 1 1 0 84 85 0] + [ 0 2 1 1 0 86 87 0] + [ 0 2 1 1 0 88 89 0] + [ 0 2 1 1 0 90 91 0] + [ 0 3 1 1 0 92 93 0] + [ 0 3 1 1 0 94 95 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 2.10320000e+01 2.48127817e+01 1.53300000e+04 2.29900000e+03 + 5.22400000e+02 1.47300000e+02 4.75500000e+01 1.67600000e+01 + 6.20700000e+00 1.75200000e+00 6.88200000e-01 2.38400000e-01 + 1.76821499e+00 3.29572524e+00 5.58845801e+00 8.45839150e+00 + 1.05536030e+01 9.06413748e+00 3.47989863e+00 1.64390941e-01 + -1.55658001e-02 2.05236134e-03 -4.00285362e-01 -7.50745117e-01 + -1.27985584e+00 -2.00016556e+00 -2.67460246e+00 -2.85585187e+00 + -1.74601184e+00 6.19175316e-01 1.15191256e+00 3.26486164e-01 + 7.84500000e+00 1.18429456e+01 1.75200000e+00 3.84738459e+00 + 2.38400000e-01 8.61975084e-01 7.37600000e-02 3.57586163e-01 + 5.74370000e+01 4.61290040e+02 1.51590000e+01 8.72614818e+01 + 7.15600000e-01 1.92009319e+00 3.44600000e+01 7.74900000e+00 + 2.28000000e+00 7.15600000e-01 2.14000000e-01 3.87962258e+00 + 3.76192887e+00 2.53777499e+00 9.42815131e-01 1.42815716e-01 + 2.14000000e-01 4.24621137e-01 5.97400000e-02 8.61620286e-02 + 1.58580000e+01 3.28824456e+02 2.31400000e+00 1.13283134e+01 + 6.45000000e-01 1.21132000e+00 2.14000000e-01 1.75692608e-01 + 1.42800000e+00 4.39692268e+00 5.00000000e-01 4.14660695e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-14 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-14 +SCF max_cycles = 9999 +direct_scf = True +direct_scf_tol = 1e-14 +chkfile to save SCF result = out.chk +max_memory 4000 MB (current use 90 MB) +number electrons alpha = 5 beta = 3 +irrep_nelec {'Ag': 4, 'B3u': 2, 'B2u': 1, 'B1u': 1} +Freeze 8 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 592.9846288913116 +Set gradient conv threshold to 1e-07 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = AtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmpylz33eif +max_memory 4000 MB (current use 90 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999645577852298 +E1 = -103.08564136277478 E_coul = 28.80377187906809 +init E= -74.2818694837067 +l = 0 e_0 = -20.7013869 +l = 0 e_1 = -1.26317647 +l = 0 e_2 = 0.156151805 +l = 0 e_3 = 1.09561719 +l = 0 e_4 = 5.12599563 +l = 0 e_5 = 27.9523001 +l = 0 e_6 = 148.236535 +l = 1 e_0 = -0.390334606 +l = 1 e_1 = 0.162880429 +l = 1 e_2 = 0.915691472 +l = 1 e_3 = 3.99524755 +l = 1 e_4 = 25.897018 +l = 1 e_5 = 138.102977 +l = 2 e_0 = 0.641295473 +l = 2 e_1 = 2.11192226 +l = 2 e_2 = 6.91589745 +l = 2 e_3 = 43.7877657 +l = 3 e_0 = 2.02343898 +l = 3 e_1 = 6.39933653 + CPU time for initialize scf 0.18 sec, wall time 0.35 sec +l = 0 e_0 = -20.7013869 +l = 0 e_1 = -1.26317647 +l = 0 e_2 = 0.156151805 +l = 0 e_3 = 1.09561719 +l = 0 e_4 = 5.12599563 +l = 0 e_5 = 27.9523001 +l = 0 e_6 = 148.236535 +l = 1 e_0 = -0.390334606 +l = 1 e_1 = 0.162880429 +l = 1 e_2 = 0.915691472 +l = 1 e_3 = 3.99524755 +l = 1 e_4 = 25.897018 +l = 1 e_5 = 138.102977 +l = 2 e_0 = 0.641295473 +l = 2 e_1 = 2.11192226 +l = 2 e_2 = 6.91589745 +l = 2 e_3 = 43.7877657 +l = 3 e_0 = 2.02343898 +l = 3 e_1 = 6.39933653 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.36501171028166 E_coul = 28.074371713629592 +cycle= 1 E= -74.2906399966521 delta_E= -0.00877 |g|= 0 |ddm|= 0.148 + CPU time for cycle= 1 0.01 sec, wall time 0.00 sec +diis-norm(errvec)=0.137835 +diis-c [-0.0189986 1. ] +l = 0 e_0 = -20.8797622 +l = 0 e_1 = -1.33411451 +l = 0 e_2 = 0.150003946 +l = 0 e_3 = 1.06542537 +l = 0 e_4 = 5.04403284 +l = 0 e_5 = 27.8009588 +l = 0 e_6 = 148.051321 +l = 1 e_0 = -0.447732774 +l = 1 e_1 = 0.159636662 +l = 1 e_2 = 0.88935001 +l = 1 e_3 = 3.91237537 +l = 1 e_4 = 25.7375937 +l = 1 e_5 = 137.91533 +l = 2 e_0 = 0.631709556 +l = 2 e_1 = 2.07390693 +l = 2 e_2 = 6.82648025 +l = 2 e_3 = 43.6211211 +l = 3 e_0 = 2.00640443 +l = 3 e_1 = 6.33872015 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.74175688767602 E_coul = 28.449817438810864 +cycle= 2 E= -74.2919394488652 delta_E= -0.0013 |g|= 0 |ddm|= 0.065 + CPU time for cycle= 2 0.04 sec, wall time 0.03 sec +diis-norm(errvec)=0.0599662 +diis-c [-3.06929537e-04 2.95515653e-01 7.04484347e-01] +l = 0 e_0 = -20.8137564 +l = 0 e_1 = -1.31128506 +l = 0 e_2 = 0.152010353 +l = 0 e_3 = 1.07498096 +l = 0 e_4 = 5.07274457 +l = 0 e_5 = 27.8565549 +l = 0 e_6 = 148.119986 +l = 1 e_0 = -0.425904026 +l = 1 e_1 = 0.160974502 +l = 1 e_2 = 0.899396795 +l = 1 e_3 = 3.94322655 +l = 1 e_4 = 25.7963435 +l = 1 e_5 = 137.984766 +l = 2 e_0 = 0.635151756 +l = 2 e_1 = 2.08773076 +l = 2 e_2 = 6.85936681 +l = 2 e_3 = 43.6829532 +l = 3 e_0 = 2.0124609 +l = 3 e_1 = 6.3606902 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.60753353288969 E_coul = 28.315195824745118 +cycle= 3 E= -74.2923377081446 delta_E= -0.000398 |g|= 0 |ddm|= 0.0269 + CPU time for cycle= 3 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=0.00671987 +diis-c [-7.69710191e-07 -1.01683703e-01 -1.17555732e-01 1.21923944e+00] +l = 0 e_0 = -20.8171434 +l = 0 e_1 = -1.31344527 +l = 0 e_2 = 0.151811039 +l = 0 e_3 = 1.07408766 +l = 0 e_4 = 5.07086922 +l = 0 e_5 = 27.853512 +l = 0 e_6 = 148.116887 +l = 1 e_0 = -0.426811671 +l = 1 e_1 = 0.160932576 +l = 1 e_2 = 0.898960093 +l = 1 e_3 = 3.9417426 +l = 1 e_4 = 25.793244 +l = 1 e_5 = 137.981474 +l = 2 e_0 = 0.63494843 +l = 2 e_1 = 2.08700954 +l = 2 e_2 = 6.85767183 +l = 2 e_3 = 43.6796759 +l = 3 e_0 = 2.0121122 +l = 3 e_1 = 6.35953424 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61554213519807 E_coul = 28.323200033981685 +cycle= 4 E= -74.2923421012164 delta_E= -4.39e-06 |g|= 0 |ddm|= 0.00613 + CPU time for cycle= 4 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=0.000176746 +diis-c [-4.64011104e-09 4.21903688e-03 5.56247569e-03 -7.05628345e-02 + 1.06078132e+00] +l = 0 e_0 = -20.8172436 +l = 0 e_1 = -1.31351182 +l = 0 e_2 = 0.151790743 +l = 0 e_3 = 1.07404265 +l = 0 e_4 = 5.0707935 +l = 0 e_5 = 27.8534136 +l = 0 e_6 = 148.116803 +l = 1 e_0 = -0.426853641 +l = 1 e_1 = 0.160924342 +l = 1 e_2 = 0.898923147 +l = 1 e_3 = 3.94167386 +l = 1 e_4 = 25.7931469 +l = 1 e_5 = 137.981384 +l = 2 e_0 = 0.634925589 +l = 2 e_1 = 2.08696386 +l = 2 e_2 = 6.85759629 +l = 2 e_3 = 43.6795724 +l = 3 e_0 = 2.01207707 +l = 3 e_1 = 6.35947096 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61575658078351 E_coul = 28.32341447481379 +cycle= 5 E= -74.2923421059697 delta_E= -4.75e-09 |g|= 0 |ddm|= 0.000243 + CPU time for cycle= 5 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=1.13033e-05 +diis-c [-1.40151513e-11 -1.21950157e-04 -2.98223099e-04 4.49908501e-03 + -1.68368929e-01 1.16429002e+00] +l = 0 e_0 = -20.8172435 +l = 0 e_1 = -1.31351439 +l = 0 e_2 = 0.151789016 +l = 0 e_3 = 1.07404104 +l = 0 e_4 = 5.07079225 +l = 0 e_5 = 27.8534136 +l = 0 e_6 = 148.116802 +l = 1 e_0 = -0.426855006 +l = 1 e_1 = 0.160923806 +l = 1 e_2 = 0.898921282 +l = 1 e_3 = 3.94167258 +l = 1 e_4 = 25.7931469 +l = 1 e_5 = 137.981384 +l = 2 e_0 = 0.634923422 +l = 2 e_1 = 2.08696174 +l = 2 e_2 = 6.85759518 +l = 2 e_3 = 43.6795727 +l = 3 e_0 = 2.01207415 +l = 3 e_1 = 6.35946892 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6157379332827 E_coul = 28.32339582725033 +cycle= 6 E= -74.2923421060324 delta_E= -6.27e-11 |g|= 0 |ddm|= 2.14e-05 + CPU time for cycle= 6 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=1.79631e-06 +diis-c [-1.67076430e-13 -1.62261641e-05 1.01368728e-05 -1.12012633e-05 + 6.13111778e-03 -8.02536949e-02 1.07413987e+00] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.31351529 +l = 0 e_2 = 0.151788849 +l = 0 e_3 = 1.07404056 +l = 0 e_4 = 5.07079123 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855765 +l = 1 e_1 = 0.160923735 +l = 1 e_2 = 0.898920834 +l = 1 e_3 = 3.94167157 +l = 1 e_4 = 25.7931455 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.63492316 +l = 2 e_1 = 2.08696111 +l = 2 e_2 = 6.85759405 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207373 +l = 3 e_1 = 6.35946799 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056461579 E_coul = 28.32339845858304 +cycle= 7 E= -74.2923421060327 delta_E= -3.69e-13 |g|= 0 |ddm|= 1.16e-06 + CPU time for cycle= 7 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=4.74642e-08 +diis-c [-3.15678410e-16 2.30595943e-06 1.09373628e-06 -2.25025685e-05 + 2.99419079e-04 1.90272622e-03 -1.02891495e-01 1.10070845e+00] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855777 +l = 1 e_1 = 0.160923733 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574057048084 E_coul = 28.323398464448236 +cycle= 8 E= -74.2923421060326 delta_E= 1.42e-13 |g|= 0 |ddm|= 3.68e-08 + CPU time for cycle= 8 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=3.39372e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.36352771e-17 1.07776736e-06 5.40540767e-07 -1.08380838e-05 + 1.56755599e-04 7.56228016e-04 -4.65554634e-02 4.95451802e-01 + 5.50199898e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923733 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056794092 E_coul = 28.32339846190827 +cycle= 9 E= -74.2923421060326 delta_E= -4.26e-14 |g|= 0 |ddm|= 9.17e-10 + CPU time for cycle= 9 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=1.69485e-09 +Linear dependence found in DIIS error vectors. +diis-c [-7.87672157e-16 3.53304304e-01 -4.73948750e-07 2.34508017e-06 + 2.83313845e-05 6.55015536e-04 -2.74515532e-02 3.20324646e-01 + 3.53137386e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056493632 E_coul = 28.323398458903664 +cycle= 10 E= -74.2923421060326 delta_E= 0 |g|= 0 |ddm|= 8.27e-10 + CPU time for cycle= 10 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=8.0621e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.37921323e-16 2.56670897e-01 2.56566705e-01 -1.65379037e-06 + 1.71880373e-04 -8.13379710e-04 -1.14550110e-02 2.42262725e-01 + 2.56597837e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056598265 E_coul = 28.32339845994994 +cycle= 11 E= -74.2923421060327 delta_E= -5.68e-14 |g|= 0 |ddm|= 2.82e-10 + CPU time for cycle= 11 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=8.54693e-10 +Linear dependence found in DIIS error vectors. +diis-c [-7.61900617e-16 2.03905921e-01 2.03806388e-01 2.03847692e-01 + 8.44204625e-05 -3.48276572e-04 -8.95862874e-03 1.93782533e-01 + 2.03879951e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056391345 E_coul = 28.323398457880764 +cycle= 12 E= -74.2923421060327 delta_E= 1.42e-14 |g|= 0 |ddm|= 8.01e-10 + CPU time for cycle= 12 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=1.24358e-09 +Linear dependence found in DIIS error vectors. +diis-c [-7.49377490e-16 1.67393293e-01 1.67244842e-01 1.67292437e-01 + 1.67180726e-01 2.20474439e-05 -1.85573426e-03 1.65208690e-01 + 1.67513699e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855775 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920827 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923156 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056334416 E_coul = 28.323398457311544 +cycle= 13 E= -74.2923421060326 delta_E= 7.11e-14 |g|= 0 |ddm|= 1.05e-09 + CPU time for cycle= 13 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=1.75619e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.08646232e-16 1.43423038e-01 1.43294636e-01 1.43335670e-01 + 1.43238672e-01 1.43217633e-01 -1.57914287e-03 1.41543110e-01 + 1.43526384e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855775 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920827 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923156 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056390766 E_coul = 28.32339845787511 +cycle= 14 E= -74.2923421060325 delta_E= 7.11e-14 |g|= 0 |ddm|= 1.47e-10 + CPU time for cycle= 14 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=1.43771e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.1157153e-16 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056645502 E_coul = 28.323398460422393 +cycle= 15 E= -74.2923421060326 delta_E= -7.11e-14 |g|= 0 |ddm|= 5.01e-10 + CPU time for cycle= 15 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=1.12052e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056528916 E_coul = 28.32339845925658 +cycle= 16 E= -74.2923421060326 delta_E= 4.26e-14 |g|= 0 |ddm|= 7.94e-10 + CPU time for cycle= 16 0.02 sec, wall time 0.00 sec +diis-norm(errvec)=2.06911e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056564152 E_coul = 28.32339845960881 +cycle= 17 E= -74.2923421060327 delta_E= -1.28e-13 |g|= 0 |ddm|= 7.35e-11 + CPU time for cycle= 17 0.02 sec, wall time 0.00 sec +l = 0 e_0 = -20.817245 +l = 0 e_1 = -1.3135153 +l = 0 e_2 = 0.151788846 +l = 0 e_3 = 1.07404055 +l = 0 e_4 = 5.07079122 +l = 0 e_5 = 27.8534122 +l = 0 e_6 = 148.116801 +l = 1 e_0 = -0.426855776 +l = 1 e_1 = 0.160923734 +l = 1 e_2 = 0.898920826 +l = 1 e_3 = 3.94167156 +l = 1 e_4 = 25.7931454 +l = 1 e_5 = 137.981382 +l = 2 e_0 = 0.634923155 +l = 2 e_1 = 2.0869611 +l = 2 e_2 = 6.85759404 +l = 2 e_3 = 43.6795712 +l = 3 e_0 = 2.01207372 +l = 3 e_1 = 6.35946797 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.61574056538285 E_coul = 28.323398459350127 +Extra cycle E= -74.2923421060327 delta_E= -1.42e-14 |g|= 0 |ddm|= 7.35e-11 + CPU time for scf_cycle 0.50 sec, wall time 0.46 sec + CPU time for SCF 0.51 sec, wall time 0.46 sec +Atomic HF for atom O converged. SCF energy = -74.2923421060327 + +Atom O, E = -74.292342106 +Nelec from initial guess = (np.float64(4.000000000000003), np.float64(4.000000000000003)) +E1 = -102.61574056538285 Ecoul = 28.32339845935012 +init E= -74.2923421060327 + CPU time for initialize scf 0.64 sec, wall time 0.79 sec +alpha HOMO (B1u) = -0.426855775697605 LUMO (Ag) = 0.151788846292753 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.31351530066841 LUMO = 0.151788846292753 + mo_energy = [-20.81724497 -1.3135153 0.15178885 0.63492316 0.63492316 + 1.07404055 2.0869611 2.0869611 5.07079122 6.85759404 + 6.85759404 27.8534122 43.67957123 43.67957123 148.11680074] +alpha-B1g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +alpha-B2g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +alpha-B3g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +alpha-Au nocc = 0 + mo_energy = [2.01207372 6.35946797] +alpha-B1u nocc = 1 HOMO = -0.426855775697605 LUMO = 0.160923733530454 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +alpha-B2u nocc = 1 HOMO = -0.426855775697609 LUMO = 0.160923733530454 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +alpha-B3u nocc = 1 HOMO = -0.42685577569761 LUMO = 0.160923733530453 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +beta-Ag nocc = 2 HOMO = -1.31351530066841 LUMO = 0.151788846292753 + mo_energy = [-20.81724497 -1.3135153 0.15178885 0.63492316 0.63492316 + 1.07404055 2.0869611 2.0869611 5.07079122 6.85759404 + 6.85759404 27.8534122 43.67957123 43.67957123 148.11680074] +beta-B1g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +beta-B2g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +beta-B3g nocc = 0 + mo_energy = [ 0.63492316 2.0869611 6.85759404 43.67957123] +beta-Au nocc = 0 + mo_energy = [2.01207372 6.35946797] +beta-B1u nocc = 0 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +beta-B2u nocc = 0 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +beta-B3u nocc = 1 HOMO = -0.42685577569761 LUMO = 0.160923733530453 + mo_energy = [ -0.42685578 0.16092373 0.89892083 2.01207372 2.01207372 + 3.94167156 6.35946797 6.35946797 25.79314545 137.98138222] +multiplicity = 2 2S+1 = 3 +E1 = -102.6157405655081 Ecoul = 27.825936529452058 +cycle= 1 E= -74.789804036056 delta_E= -0.497 |g|= 0.204 |ddm|= 0.602 + CPU time for cycle= 1 0.08 sec, wall time 0.10 sec +diis-norm(errvec)=0.288769 +diis-c [-0.08338737 1. ] +alpha HOMO (B3u) = -0.660150974550074 LUMO (Ag) = 0.14343340379262 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.46719497777983 LUMO = 0.14343340379262 + mo_energy = [-2.08495688e+01 -1.46719498e+00 1.43433404e-01 6.06413198e-01 + 6.30547088e-01 1.04583498e+00 2.00587309e+00 2.06637829e+00 + 5.03144994e+00 6.75734716e+00 6.84307309e+00 2.78317260e+01 + 4.36274649e+01 4.36842265e+01 1.48111127e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.62459794 2.05086463 6.82093387 43.66996194] +alpha-B2g nocc = 0 + mo_energy = [ 0.62459794 2.05086463 6.82093387 43.66996194] +alpha-B3g nocc = 0 + mo_energy = [ 0.6064132 2.00587309 6.75734716 43.62746488] +alpha-Au nocc = 0 + mo_energy = [1.9965516 6.32504135] +alpha-B1u nocc = 1 HOMO = -0.738042321449271 LUMO = 0.150604305285194 + mo_energy = [ -0.73804232 0.15060431 0.84683537 1.97334156 2.01064289 + 3.86433851 6.27943505 6.35273023 25.74847446 137.96659956] +alpha-B2u nocc = 1 HOMO = -0.738042321449267 LUMO = 0.150604305285193 + mo_energy = [ -0.73804232 0.15060431 0.84683537 1.97334156 2.01064289 + 3.86433851 6.27943505 6.35273023 25.74847446 137.96659956] +alpha-B3u nocc = 1 HOMO = -0.660150974550074 LUMO = 0.159515424783715 + mo_energy = [ -0.66015097 0.15951542 0.88546539 1.9965516 2.01537379 + 3.93468521 6.32504135 6.36202054 25.80383601 137.99290845] +beta-Ag nocc = 2 HOMO = -1.16273798051405 LUMO = 0.159696250109747 + mo_energy = [-20.78513811 -1.16273798 0.15969625 0.65028942 0.65132056 + 1.10284778 2.12876851 2.14869459 5.11007546 6.91369777 + 6.91845672 27.87503883 43.69312221 43.71360641 148.12247564] +beta-B1g nocc = 0 + mo_energy = [ 0.65028432 2.13306793 6.91462608 43.70846564] +beta-B2g nocc = 0 + mo_energy = [ 0.65028432 2.13306793 6.91462608 43.70846564] +beta-B3g nocc = 0 + mo_energy = [ 0.65132056 2.14869459 6.91845672 43.69312221] +beta-Au nocc = 0 + mo_energy = [2.02753714 6.3939533 ] +beta-B1u nocc = 0 + mo_energy = [2.87302090e-02 1.98942002e-01 9.71801649e-01 2.01681502e+00 + 2.03401929e+00 4.01031141e+00 6.37579313e+00 6.40489024e+00 + 2.58171989e+01 1.37981891e+02] +beta-B2u nocc = 0 + mo_energy = [2.87302090e-02 1.98942002e-01 9.71801649e-01 2.01681502e+00 + 2.03401929e+00 4.01031141e+00 6.37579313e+00 6.40489024e+00 + 2.58171989e+01 1.37981891e+02] +beta-B3u nocc = 1 HOMO = -0.582554070564404 LUMO = 0.163005169842082 + mo_energy = [ -0.58255407 0.16300517 0.90791727 2.02753714 2.03618504 + 3.97092004 6.3939533 6.40854249 25.82376238 137.99840885] +multiplicity = 2.0024889 2S+1 = 3.0016588 +E1 = -103.35726927260251 Ecoul = 28.547108996592637 +cycle= 2 E= -74.8101602760099 delta_E= -0.0204 |g|= 0.0781 |ddm|= 0.128 + CPU time for cycle= 2 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=0.110459 +diis-c [-0.01179334 0.07018656 0.92981344] +alpha HOMO (B3u) = -0.60349591310903 LUMO (Ag) = 0.151531531267286 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.40855506181635 LUMO = 0.151531531267286 + mo_energy = [-20.68621386 -1.40855506 0.15153153 0.62092055 0.64386913 + 1.07451974 2.04188408 2.10569973 5.10704251 6.83699962 + 6.92735526 27.97324092 43.78188028 43.84083463 148.27846114] +alpha-B1g nocc = 0 + mo_energy = [ 0.63812606 2.08912439 6.90391442 43.82601457] +alpha-B2g nocc = 0 + mo_energy = [ 0.63812606 2.08912439 6.90391442 43.82601457] +alpha-B3g nocc = 0 + mo_energy = [ 0.62092055 2.04188408 6.83699962 43.78188028] +alpha-Au nocc = 0 + mo_energy = [2.01696849 6.38415485] +alpha-B1u nocc = 1 HOMO = -0.695015403662645 LUMO = 0.153585899609641 + mo_energy = [ -0.6950154 0.1535859 0.86900115 1.99427769 2.0307803 + 3.93820056 6.33747469 6.41253827 25.89477253 138.13687571] +alpha-B2u nocc = 1 HOMO = -0.695015403662646 LUMO = 0.15358589960964 + mo_energy = [ -0.6950154 0.1535859 0.86900115 1.99427769 2.0307803 + 3.93820056 6.33747469 6.41253827 25.89477253 138.13687571] +alpha-B3u nocc = 1 HOMO = -0.60349591310903 LUMO = 0.162449488381771 + mo_energy = [ -0.60349591 0.16244949 0.91025822 2.01696849 2.03542505 + 4.01305432 6.38415485 6.42206991 25.95291267 138.1640494 ] +beta-Ag nocc = 2 HOMO = -1.08515873885777 LUMO = 0.16519754499539 + mo_energy = [-20.61515092 -1.08515874 0.16519754 0.6580657 0.65863945 + 1.13462641 2.16694336 2.19134137 5.19556289 7.00574212 + 7.01791801 28.02198595 43.85562719 43.87430316 148.29071973] +beta-B1g nocc = 0 + mo_energy = [ 0.65783887 2.1720351 7.00842886 43.86961597] +beta-B2g nocc = 0 + mo_energy = [ 0.65783887 2.1720351 7.00842886 43.86961597] +beta-B3g nocc = 0 + mo_energy = [ 0.65863945 2.19134137 7.01791801 43.85562719] +beta-Au nocc = 0 + mo_energy = [2.04415515 6.45769442] +beta-B1u nocc = 0 + mo_energy = [6.61902550e-02 2.27032029e-01 1.01647302e+00 2.03426903e+00 + 2.05011642e+00 4.10297309e+00 6.44227766e+00 6.46696560e+00 + 2.59722661e+01 1.38153725e+02] +beta-B2u nocc = 0 + mo_energy = [6.61902550e-02 2.27032029e-01 1.01647302e+00 2.03426903e+00 + 2.05011642e+00 4.10297309e+00 6.44227766e+00 6.46696560e+00 + 2.59722661e+01 1.38153725e+02] +beta-B3u nocc = 1 HOMO = -0.526823030780653 LUMO = 0.165874193060133 + mo_energy = [ -0.52682303 0.16587419 0.93358743 2.04415515 2.05210043 + 4.05220933 6.45769442 6.47005851 25.97542634 138.16992203] +multiplicity = 2.0051429 2S+1 = 3.0034266 +E1 = -103.19402922285082 Ecoul = 28.38152327016214 +cycle= 3 E= -74.8125059526887 delta_E= -0.00235 |g|= 0.0241 |ddm|= 0.0604 + CPU time for cycle= 3 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=0.0340464 +diis-c [-6.34603824e-04 -8.61837395e-02 -2.73148988e-02 1.11349864e+00] +alpha HOMO (B3u) = -0.60800531105551 LUMO (Ag) = 0.152509525241681 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41573580110722 LUMO = 0.152509525241681 + mo_energy = [-20.70814378 -1.4157358 0.15250953 0.62254805 0.64583405 + 1.07412296 2.03910429 2.10479599 5.10045081 6.82810959 + 6.91870457 27.9568193 43.76415413 43.82121397 148.25403118] +alpha-B1g nocc = 0 + mo_energy = [ 0.63994309 2.08760061 6.89514545 43.80686199] +alpha-B2g nocc = 0 + mo_energy = [ 0.63994309 2.08760061 6.89514545 43.80686199] +alpha-B3g nocc = 0 + mo_energy = [ 0.62254805 2.03910429 6.82810959 43.76415413] +alpha-Au nocc = 0 + mo_energy = [2.01840759 6.38059604] +alpha-B1u nocc = 1 HOMO = -0.707189159645071 LUMO = 0.153395688190768 + mo_energy = [ -0.70718916 0.15339569 0.86644751 1.99532448 2.03252213 + 3.92936537 6.33384716 6.40909626 25.87708653 138.11322267] +alpha-B2u nocc = 1 HOMO = -0.707189159645074 LUMO = 0.153395688190766 + mo_energy = [ -0.70718916 0.15339569 0.86644751 1.99532448 2.03252213 + 3.92936537 6.33384716 6.40909626 25.87708653 138.11322267] +alpha-B3u nocc = 1 HOMO = -0.60800531105551 LUMO = 0.162680944471228 + mo_energy = [ -0.60800531 0.16268094 0.90953537 2.01840759 2.03728136 + 4.00545822 6.38059604 6.41868142 25.93413515 138.13929565] +beta-Ag nocc = 2 HOMO = -1.08058527550701 LUMO = 0.165669077073304 + mo_energy = [-20.63410465 -1.08058528 0.16566908 0.65722781 0.65834898 + 1.13656684 2.16542709 2.19175313 5.19377562 7.00125591 + 7.0149646 28.00829865 43.83943403 43.85652793 148.26736204] +beta-B1g nocc = 0 + mo_energy = [ 0.65711923 2.17107814 7.00439884 43.85223653] +beta-B2g nocc = 0 + mo_energy = [ 0.65711923 2.17107814 7.00439884 43.85223653] +beta-B3g nocc = 0 + mo_energy = [ 0.65834898 2.19175313 7.0149646 43.83943403] +beta-Au nocc = 0 + mo_energy = [2.04411788 6.45625284] +beta-B1u nocc = 0 + mo_energy = [6.54183341e-02 2.26922815e-01 1.01610713e+00 2.03449785e+00 + 2.04987155e+00 4.09759691e+00 6.44203794e+00 6.46473270e+00 + 2.59568987e+01 1.38130969e+02] +beta-B2u nocc = 0 + mo_energy = [6.54183341e-02 2.26922815e-01 1.01610713e+00 2.03449785e+00 + 2.04987155e+00 4.09759691e+00 6.44203794e+00 6.46473270e+00 + 2.59568987e+01 1.38130969e+02] +beta-B3u nocc = 1 HOMO = -0.527584591956976 LUMO = 0.166326285839545 + mo_energy = [ -0.52758459 0.16632629 0.93458608 2.04411788 2.0517776 + 4.04764929 6.45625284 6.46755048 25.95899409 138.14610781] +multiplicity = 2.0073548 2S+1 = 3.0048992 +E1 = -103.22962247447742 Ecoul = 28.41661500604335 +cycle= 4 E= -74.8130074684341 delta_E= -0.000502 |g|= 0.0083 |ddm|= 0.0284 + CPU time for cycle= 4 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=0.0117316 +diis-c [-5.59736198e-05 3.31652002e-02 -1.07833679e-03 -5.90203574e-01 + 1.55811671e+00] +alpha HOMO (B3u) = -0.61030371906998 LUMO (Ag) = 0.152502569415936 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41873422995803 LUMO = 0.152502569415936 + mo_energy = [-20.71024702 -1.41873423 0.15250257 0.62273969 0.64634856 + 1.07338506 2.03816879 2.10413192 5.09837188 6.82573097 + 6.91584348 27.95512737 43.76339526 43.81943324 148.25320731] +alpha-B1g nocc = 0 + mo_energy = [ 0.64035055 2.08683433 6.892391 43.80533277] +alpha-B2g nocc = 0 + mo_energy = [ 0.64035055 2.08683433 6.892391 43.80533277] +alpha-B3g nocc = 0 + mo_energy = [ 0.62273969 2.03816879 6.82573097 43.76339526] +alpha-Au nocc = 0 + mo_energy = [2.01837614 6.37909729] +alpha-B1u nocc = 1 HOMO = -0.710547471878793 LUMO = 0.153079900303283 + mo_energy = [ -0.71054747 0.1530799 0.86501336 1.99501913 2.03269832 + 3.92712747 6.33248336 6.40756015 25.87590076 138.11272488] +alpha-B2u nocc = 1 HOMO = -0.710547471878789 LUMO = 0.153079900303281 + mo_energy = [ -0.71054747 0.1530799 0.86501336 1.99501913 2.03269832 + 3.92712747 6.33248336 6.40756015 25.87590076 138.11272488] +alpha-B3u nocc = 1 HOMO = -0.61030371906998 LUMO = 0.162672982388921 + mo_energy = [ -0.61030372 0.16267298 0.90881479 2.01837614 2.0375349 + 4.00334769 6.37909729 6.41714112 25.93215713 138.13825092] +beta-Ag nocc = 2 HOMO = -1.0780000150177 LUMO = 0.165586844018659 + mo_energy = [-20.63281154 -1.07800002 0.16558684 0.65626245 0.65763557 + 1.13687906 2.16471192 2.19092762 5.1944225 7.00183821 + 7.01506495 28.00876651 43.83979499 43.85641743 148.26774639] +beta-B1g nocc = 0 + mo_energy = [ 0.65627188 2.17053489 7.00492955 43.85224276] +beta-B2g nocc = 0 + mo_energy = [ 0.65627188 2.17053489 7.00492955 43.85224276] +beta-B3g nocc = 0 + mo_energy = [ 0.65763557 2.19092762 7.01506495 43.83979499] +beta-Au nocc = 0 + mo_energy = [2.04322879 6.45560559] +beta-B1u nocc = 0 + mo_energy = [6.48856997e-02 2.26922420e-01 1.01617685e+00 2.03349110e+00 + 2.04901145e+00 4.09746179e+00 6.44134615e+00 6.46406714e+00 + 2.59572655e+01 1.38131410e+02] +beta-B2u nocc = 0 + mo_energy = [6.48856997e-02 2.26922420e-01 1.01617685e+00 2.03349110e+00 + 2.04901145e+00 4.09746179e+00 6.44134615e+00 6.46406714e+00 + 2.59572655e+01 1.38131410e+02] +beta-B3u nocc = 1 HOMO = -0.524219135739725 LUMO = 0.166726202128086 + mo_energy = [ -0.52421914 0.1667262 0.93606999 2.04322879 2.05092127 + 4.04889165 6.45560559 6.46687128 25.95929808 138.14615924] +multiplicity = 2.0086718 2S+1 = 3.0057757 +E1 = -103.23295694836949 Ecoul = 28.419868621363307 +cycle= 5 E= -74.8130883270062 delta_E= -8.09e-05 |g|= 0.00227 |ddm|= 0.0134 + CPU time for cycle= 5 0.07 sec, wall time 0.08 sec +diis-norm(errvec)=0.00321335 +diis-c [-2.04725052e-06 -3.37815920e-03 4.79873781e-04 1.36674741e-01 + -6.29690371e-01 1.49591392e+00] +alpha HOMO (B3u) = -0.611377852276375 LUMO (Ag) = 0.152529418753628 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41946006838747 LUMO = 0.152529418753628 + mo_energy = [-20.71014111 -1.41946007 0.15252942 0.62283255 0.64655236 + 1.07328859 2.03824195 2.10402353 5.09815571 6.8257236 + 6.91534173 27.95527415 43.76387182 43.81951206 148.25347801] +alpha-B1g nocc = 0 + mo_energy = [ 0.64053103 2.08678018 6.8920294 43.80551397] +alpha-B2g nocc = 0 + mo_energy = [ 0.64053103 2.08678018 6.8920294 43.80551397] +alpha-B3g nocc = 0 + mo_energy = [ 0.62283255 2.03824195 6.8257236 43.76387182] +alpha-Au nocc = 0 + mo_energy = [2.01846713 6.37906075] +alpha-B1u nocc = 1 HOMO = -0.711014823582943 LUMO = 0.15306811087261 + mo_energy = [ -0.71101482 0.15306811 0.86489818 1.99505923 2.03281707 + 3.92706591 6.33260209 6.4074185 25.87620939 138.11310374] +alpha-B2u nocc = 1 HOMO = -0.711014823582953 LUMO = 0.153068110872611 + mo_energy = [ -0.71101482 0.15306811 0.86489818 1.99505923 2.03281707 + 3.92706591 6.33260209 6.4074185 25.87620939 138.11310374] +alpha-B3u nocc = 1 HOMO = -0.611377852276375 LUMO = 0.162670095173732 + mo_energy = [ -0.61137785 0.1626701 0.90855527 2.01846713 2.0376624 + 4.0029041 6.37906075 6.41696219 25.932092 138.13844323] +beta-Ag nocc = 2 HOMO = -1.07721300790764 LUMO = 0.165516001288501 + mo_energy = [-20.6319523 -1.07721301 0.165516 0.65598253 0.65748982 + 1.13699848 2.16491865 2.19091438 5.19496864 7.002715 + 7.01559877 28.00945224 43.84052217 43.85709379 148.2682529 ] +beta-B1g nocc = 0 + mo_energy = [ 0.65601561 2.17065633 7.00570642 43.85293233] +beta-B2g nocc = 0 + mo_energy = [ 0.65601561 2.17065633 7.00570642 43.85293233] +beta-B3g nocc = 0 + mo_energy = [ 0.65748982 2.19091438 7.01559877 43.84052217] +beta-Au nocc = 0 + mo_energy = [2.04305441 6.45583259] +beta-B1u nocc = 0 + mo_energy = [6.48692089e-02 2.27028354e-01 1.01636081e+00 2.03332637e+00 + 2.04883533e+00 4.09786837e+00 6.44154218e+00 6.46432522e+00 + 2.59579081e+01 1.38131956e+02] +beta-B2u nocc = 0 + mo_energy = [6.48692089e-02 2.27028354e-01 1.01636081e+00 2.03332637e+00 + 2.04883533e+00 4.09786837e+00 6.44154218e+00 6.46432522e+00 + 2.59579081e+01 1.38131956e+02] +beta-B3u nocc = 1 HOMO = -0.522181625355132 LUMO = 0.166884263826483 + mo_energy = [ -0.52218163 0.16688426 0.93680213 2.04305441 2.05074499 + 4.04992893 6.45583259 6.46714175 25.96004884 138.14661273] +multiplicity = 2.0091485 2S+1 = 3.0060928 +E1 = -103.2314574809316 Ecoul = 28.41836214241603 +cycle= 6 E= -74.8130953385156 delta_E= -7.01e-06 |g|= 0.000432 |ddm|= 0.00521 + CPU time for cycle= 6 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=0.000611635 +diis-c [-1.11775166e-07 5.32358943e-04 9.28236558e-04 -3.44217367e-02 + 1.77939622e-01 -5.89030983e-01 1.44405250e+00] +alpha HOMO (B3u) = -0.61177275868032 LUMO (Ag) = 0.152534312104826 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41960348774201 LUMO = 0.152534312104826 + mo_energy = [-20.71025693 -1.41960349 0.15253431 0.62282583 0.64658548 + 1.07326206 2.03821085 2.1039397 5.09806225 6.82566141 + 6.91514699 27.95516347 43.76376402 43.81934942 148.25341487] +alpha-B1g nocc = 0 + mo_energy = [ 0.640558 2.08671647 6.89187299 43.80536559] +alpha-B2g nocc = 0 + mo_energy = [ 0.640558 2.08671647 6.89187299 43.80536559] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282583 2.03821085 6.82566141 43.76376402] +alpha-Au nocc = 0 + mo_energy = [2.01846318 6.37898962] +alpha-B1u nocc = 1 HOMO = -0.711054945367881 LUMO = 0.153065472024461 + mo_energy = [ -0.71105495 0.15306547 0.86488421 1.99504572 2.03281528 + 3.9270093 6.33256002 6.40732577 25.87610951 138.11303049] +alpha-B2u nocc = 1 HOMO = -0.71105494536788 LUMO = 0.153065472024459 + mo_energy = [ -0.71105495 0.15306547 0.86488421 1.99504572 2.03281528 + 3.9270093 6.33256002 6.40732577 25.87610951 138.11303049] +alpha-B3u nocc = 1 HOMO = -0.61177275868032 LUMO = 0.162649821500236 + mo_energy = [ -0.61177276 0.16264982 0.9084225 2.01846318 2.03766064 + 4.0026805 6.37898962 6.41686144 25.93191561 138.13835653] +beta-Ag nocc = 2 HOMO = -1.07720055107528 LUMO = 0.16548912565943 + mo_energy = [-20.63203665 -1.07720055 0.16548913 0.6559174 0.6574743 + 1.1369688 2.16492602 2.1908837 5.19493671 7.00276035 + 7.01553995 28.00937035 43.84041877 43.85704446 148.26817675] +beta-B1g nocc = 0 + mo_energy = [ 0.65595704 2.17064474 7.00572499 43.85286961] +beta-B2g nocc = 0 + mo_energy = [ 0.65595704 2.17064474 7.00572499 43.85286961] +beta-B3g nocc = 0 + mo_energy = [ 0.6574743 2.1908837 7.01553995 43.84041877] +beta-Au nocc = 0 + mo_energy = [2.04301427 6.45580656] +beta-B1u nocc = 0 + mo_energy = [6.48433111e-02 2.27008933e-01 1.01633119e+00 2.03330662e+00 + 2.04878645e+00 4.09781691e+00 6.44150239e+00 6.46431034e+00 + 2.59578199e+01 1.38131870e+02] +beta-B2u nocc = 0 + mo_energy = [6.48433111e-02 2.27008933e-01 1.01633119e+00 2.03330662e+00 + 2.04878645e+00 4.09781691e+00 6.44150239e+00 6.46431034e+00 + 2.59578199e+01 1.38131870e+02] +beta-B3u nocc = 1 HOMO = -0.521878573315488 LUMO = 0.166900603076295 + mo_energy = [ -0.52187857 0.1669006 0.93688636 2.04301427 2.05069379 + 4.05001679 6.45580656 6.46713113 25.9600293 138.14654305] +multiplicity = 2.0092529 2S+1 = 3.0061623 +E1 = -103.23145011468193 Ecoul = 28.418354502370377 +cycle= 7 E= -74.8130956123116 delta_E= -2.74e-07 |g|= 8.54e-05 |ddm|= 0.000853 + CPU time for cycle= 7 0.07 sec, wall time 0.10 sec +diis-norm(errvec)=0.000120825 +diis-c [-2.23533594e-09 1.72417499e-05 -5.75747089e-04 5.81676899e-03 + -3.35974952e-02 1.39862610e-01 -5.29568854e-01 1.41804548e+00] +alpha HOMO (B3u) = -0.611830560436875 LUMO (Ag) = 0.152539508304614 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959571871687 LUMO = 0.152539508304614 + mo_energy = [-20.71024275 -1.41959572 0.15253951 0.6228266 0.64659746 + 1.07327046 2.03821517 2.10394358 5.09807405 6.82567728 + 6.91514581 27.95518022 43.76378065 43.81936589 148.25342695] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056735 2.08672017 6.89187588 43.80538203] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056735 2.08672017 6.89187588 43.80538203] +alpha-B3g nocc = 0 + mo_energy = [ 0.6228266 2.03821517 6.82567728 43.76378065] +alpha-Au nocc = 0 + mo_energy = [2.01846917 6.37899696] +alpha-B1u nocc = 1 HOMO = -0.711034024083248 LUMO = 0.153068004662418 + mo_energy = [ -0.71103402 0.153068 0.8648952 1.99504878 2.03282339 + 3.92702577 6.33256724 6.4073339 25.87612704 138.113043 ] +alpha-B2u nocc = 1 HOMO = -0.711034024083246 LUMO = 0.153068004662418 + mo_energy = [ -0.71103402 0.153068 0.8648952 1.99504878 2.03282339 + 3.92702577 6.33256724 6.4073339 25.87612704 138.113043 ] +alpha-B3u nocc = 1 HOMO = -0.611830560436875 LUMO = 0.162645985673057 + mo_energy = [ -0.61183056 0.16264599 0.90840369 2.01846917 2.03766953 + 4.00266272 6.37899696 6.41686998 25.93192474 138.13837269] +beta-Ag nocc = 2 HOMO = -1.07717853918611 LUMO = 0.165489408290013 + mo_energy = [-20.6320142 -1.07717854 0.16548941 0.65591213 0.65747871 + 1.13697604 2.16493471 2.19089294 5.19495275 7.0027908 + 7.0155476 28.00939083 43.84043082 43.85707878 148.26818921] +beta-B1g nocc = 0 + mo_energy = [ 0.65595478 2.17065555 7.00575038 43.85289835] +beta-B2g nocc = 0 + mo_energy = [ 0.65595478 2.17065555 7.00575038 43.85289835] +beta-B3g nocc = 0 + mo_energy = [ 0.65747871 2.19089294 7.0155476 43.84043082] +beta-Au nocc = 0 + mo_energy = [2.04301779 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48493545e-02 2.27015209e-01 1.01633862e+00 2.03331453e+00 + 2.04878687e+00 4.09782826e+00 6.44150993e+00 6.46432649e+00 + 2.59578339e+01 1.38131881e+02] +beta-B2u nocc = 0 + mo_energy = [6.48493545e-02 2.27015209e-01 1.01633862e+00 2.03331453e+00 + 2.04878687e+00 4.09782826e+00 6.44150993e+00 6.46432649e+00 + 2.59578339e+01 1.38131881e+02] +beta-B3u nocc = 1 HOMO = -0.521843795586655 LUMO = 0.166902284871347 + mo_energy = [ -0.5218438 0.16690228 0.93690064 2.04301779 2.0506931 + 4.05004817 6.45581973 6.46714819 25.96006519 138.14656446] +multiplicity = 2.009271 2S+1 = 3.0061743 +E1 = -103.23141741773202 Ecoul = 28.41832179746503 +cycle= 8 E= -74.813095620267 delta_E= -7.96e-09 |g|= 8.98e-06 |ddm|= 0.000194 + CPU time for cycle= 8 0.07 sec, wall time 0.10 sec +diis-norm(errvec)=1.26958e-05 +diis-c [-3.30791264e-11 -1.38695716e-05 1.27666775e-04 -7.04781714e-04 + 4.70091827e-03 -2.18515815e-02 1.03494314e-01 -3.50051624e-01 + 1.26429896e+00] +alpha HOMO (B3u) = -0.61183225669593 LUMO (Ag) = 0.152539461681439 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195947923818 LUMO = 0.152539461681439 + mo_energy = [-20.71024316 -1.41959479 0.15253946 0.62282624 0.64659762 + 1.07327058 2.03821574 2.10394454 5.09807421 6.82567805 + 6.91514623 27.95517985 43.76378024 43.81936651 148.25342628] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672084 6.89187635 43.80538239] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672084 6.89187635 43.80538239] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282624 2.03821574 6.82567805 43.76378024] +alpha-Au nocc = 0 + mo_energy = [2.01846932 6.37899746] +alpha-B1u nocc = 1 HOMO = -0.711031057067844 LUMO = 0.153068394779128 + mo_energy = [ -0.71103106 0.15306839 0.86489656 1.99504896 2.03282367 + 3.9270271 6.33256747 6.40733466 25.87612705 138.11304229] +alpha-B2u nocc = 1 HOMO = -0.711031057067847 LUMO = 0.153068394779126 + mo_energy = [ -0.71103106 0.15306839 0.86489656 1.99504896 2.03282367 + 3.9270271 6.33256747 6.40733466 25.87612705 138.11304229] +alpha-B3u nocc = 1 HOMO = -0.61183225669593 LUMO = 0.16264568656687 + mo_energy = [ -0.61183226 0.16264569 0.90840276 2.01846932 2.03766988 + 4.00266204 6.37899746 6.41687085 25.93192513 138.13837277] +beta-Ag nocc = 2 HOMO = -1.07717781771493 LUMO = 0.165490082563866 + mo_energy = [-20.63201417 -1.07717782 0.16549008 0.65591259 0.65747943 + 1.13697675 2.16493393 2.19089313 5.19495304 7.00279055 + 7.01554659 28.00939086 43.84042935 43.85707897 148.2681894 ] +beta-B1g nocc = 0 + mo_energy = [ 0.65595561 2.17065527 7.00574982 43.85289812] +beta-B2g nocc = 0 + mo_energy = [ 0.65595561 2.17065527 7.00574982 43.85289812] +beta-B3g nocc = 0 + mo_energy = [ 0.65747943 2.19089313 7.01554659 43.84042935] +beta-Au nocc = 0 + mo_energy = [2.04301846 6.45581951] +beta-B1u nocc = 0 + mo_energy = [6.48494570e-02 2.27015228e-01 1.01633879e+00 2.03331543e+00 + 2.04878721e+00 4.09782769e+00 6.44150948e+00 6.46432640e+00 + 2.59578330e+01 1.38131881e+02] +beta-B2u nocc = 0 + mo_energy = [6.48494570e-02 2.27015228e-01 1.01633879e+00 2.03331543e+00 + 2.04878721e+00 4.09782769e+00 6.44150948e+00 6.46432640e+00 + 2.59578330e+01 1.38131881e+02] +beta-B3u nocc = 1 HOMO = -0.521847960656184 LUMO = 0.166901737790422 + mo_energy = [ -0.52184796 0.16690174 0.93689901 2.04301846 2.0506933 + 4.05004707 6.45581951 6.46714814 25.9600655 138.14656509] +multiplicity = 2.0092707 2S+1 = 3.0061741 +E1 = -103.23142110236233 Ecoul = 28.418325482002544 +cycle= 9 E= -74.8130956203598 delta_E= -9.28e-11 |g|= 1.1e-06 |ddm|= 9.54e-06 + CPU time for cycle= 9 0.07 sec, wall time 0.09 sec +diis-norm(errvec)=1.55383e-06 +diis-c [-3.77989050e-13 1.24078317e+00 -1.92939469e-05 1.14427898e-04 + -6.09906136e-04 2.69060326e-03 -1.31642057e-02 4.96396826e-02 + -2.79434477e-01] +alpha HOMO (B3u) = -0.611831986528677 LUMO (Ag) = 0.152539412060416 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959448636161 LUMO = 0.152539412060416 + mo_energy = [-20.71024271 -1.41959449 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394482 5.09807449 6.82567843 + 6.9151467 27.95518028 43.76378068 43.81936715 148.25342671] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.8918768 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.8918768 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378068] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030307344026 LUMO = 0.153068418109091 + mo_energy = [ -0.71103031 0.15306842 0.86489678 1.99504909 2.03282375 + 3.92702756 6.33256773 6.40733503 25.87612751 138.1130427 ] +alpha-B2u nocc = 1 HOMO = -0.711030307344025 LUMO = 0.153068418109092 + mo_energy = [ -0.71103031 0.15306842 0.86489678 1.99504909 2.03282375 + 3.92702756 6.33256773 6.40733503 25.87612751 138.1130427 ] +alpha-B3u nocc = 1 HOMO = -0.611831986528677 LUMO = 0.162645634611272 + mo_energy = [ -0.61183199 0.16264563 0.90840277 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.93192571 138.13837331] +beta-Ag nocc = 2 HOMO = -1.07717758737406 LUMO = 0.165490220008898 + mo_energy = [-20.63201366 -1.07717759 0.16549022 0.65591275 0.65747954 + 1.136977 2.16493399 2.19089327 5.1949534 7.00279082 + 7.01554684 28.00939135 43.84042967 43.85707948 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065533 7.00575009 43.85289859] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065533 7.00575009 43.85289859] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089327 7.01554684 43.84042967] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495608e-02 2.27015315e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782792e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495608e-02 2.27015315e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782792e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848618468796 LUMO = 0.166901693377753 + mo_energy = [ -0.52184862 0.16690169 0.93689894 2.04301858 2.05069341 + 4.05004719 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142148908046 Ecoul = 28.418325868719073 +cycle= 10 E= -74.8130956203614 delta_E= -1.61e-12 |g|= 7.9e-08 |ddm|= 1.59e-06 + CPU time for cycle= 10 0.07 sec, wall time 0.12 sec +diis-norm(errvec)=1.11749e-07 +diis-c [-3.76145825e-15 -1.14067548e-01 1.10519692e+00 3.79188615e-06 + -2.44462459e-05 9.00529453e-05 -3.02987743e-04 4.44806319e-04 + 8.65941593e-03] +alpha HOMO (B3u) = -0.611832003905034 LUMO (Ag) = 0.15253940892555 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449780045 LUMO = 0.15253940892555 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807448 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936714 148.25342669] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538297] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538297] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030298360433 LUMO = 0.153068419445819 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282375 + 3.92702756 6.33256773 6.40733503 25.87612749 138.11304268] +alpha-B2u nocc = 1 HOMO = -0.711030298360435 LUMO = 0.153068419445818 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282375 + 3.92702756 6.33256773 6.40733503 25.87612749 138.11304268] +alpha-B3u nocc = 1 HOMO = -0.611832003905034 LUMO = 0.162645631873132 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.0026624 6.37899779 6.41687122 25.9319257 138.13837329] +beta-Ag nocc = 2 HOMO = -1.07717757286559 LUMO = 0.165490221982099 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042965 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289857] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289857] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042965] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581972] +beta-B1u nocc = 0 + mo_energy = [6.48495579e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782790e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495579e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782790e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848624296492 LUMO = 0.16690168914817 + mo_energy = [ -0.52184862 0.16690169 0.93689892 2.04301858 2.05069341 + 4.05004717 6.45581972 6.46714839 25.96006599 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156452808 Ecoul = 28.418325944166636 +cycle= 11 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 7.32e-09 |ddm|= 1.09e-07 + CPU time for cycle= 11 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=1.03501e-08 +Linear dependence found in DIIS error vectors. +diis-c [-1.25600140e-15 -5.07147799e-02 4.97148079e-01 5.49659197e-01 + -1.19456797e-06 8.23140346e-06 -5.85596544e-05 7.53586226e-05 + 3.88366748e-03] +alpha HOMO (B3u) = -0.61183200463241 LUMO (Ag) = 0.152539409223573 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449709741 LUMO = 0.152539409223573 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936714 148.25342669] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030298262631 LUMO = 0.153068419554432 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030298262632 LUMO = 0.15306841955443 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200463241 LUMO = 0.162645631873068 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.0026624 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717757109136 LUMO = 0.165490222101627 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042965 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042965] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495582e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495582e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848622270118 LUMO = 0.16690168920151 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156405385 Ecoul = 28.418325943692416 +cycle= 12 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 4.42e-09 |ddm|= 5.32e-09 + CPU time for cycle= 12 0.07 sec, wall time 0.12 sec +diis-norm(errvec)=6.25409e-09 +Linear dependence found in DIIS error vectors. +diis-c [-5.84109415e-16 -3.33316068e-02 3.21350886e-01 3.54248444e-01 + 3.55063674e-01 1.51957748e-06 -2.48990426e-05 1.42594853e-05 + 2.67772343e-03] +alpha HOMO (B3u) = -0.611832005203563 LUMO (Ag) = 0.152539409196164 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449716705 LUMO = 0.152539409196164 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807448 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936714 148.25342669] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538297] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538297] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030298246787 LUMO = 0.153068419560782 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282375 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304268] +alpha-B2u nocc = 1 HOMO = -0.711030298246784 LUMO = 0.153068419560779 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282375 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304268] +alpha-B3u nocc = 1 HOMO = -0.611832005203563 LUMO = 0.162645631842847 + mo_energy = [ -0.61183201 0.16264563 0.90840276 2.01846943 2.03766996 + 4.0026624 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717757164699 LUMO = 0.165490222061068 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042965 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042965] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495580e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782790e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495580e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782790e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848622453744 LUMO = 0.166901689162893 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156476146 Ecoul = 28.418325944400074 +cycle= 13 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 3.35e-09 |ddm|= 1.27e-09 + CPU time for cycle= 13 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=4.73209e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.44857793e-16 -2.53090163e-02 2.37219719e-01 2.61566304e-01 + 2.62184696e-01 2.62247175e-01 -9.94693485e-06 -1.97465491e-05 + 2.12081522e-03] +alpha HOMO (B3u) = -0.611832005279082 LUMO (Ag) = 0.152539409246357 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449708796 LUMO = 0.152539409246357 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936714 148.25342669] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030298310291 LUMO = 0.153068419561307 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282375 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030298310292 LUMO = 0.153068419561306 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282375 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832005279082 LUMO = 0.162645631850882 + mo_energy = [ -0.61183201 0.16264563 0.90840276 2.01846943 2.03766996 + 4.0026624 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717757105738 LUMO = 0.165490222100329 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042965 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042965] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495580e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495580e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848621954648 LUMO = 0.16690168920317 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156449586 Ecoul = 28.418325944134466 +cycle= 14 E= -74.8130956203614 delta_E= 0 |g|= 2.71e-09 |ddm|= 1.84e-09 + CPU time for cycle= 14 0.07 sec, wall time 0.05 sec +diis-norm(errvec)=3.82838e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.02382545e-16 -2.11868861e-02 1.87301606e-01 2.07560534e-01 + 2.08047560e-01 2.08119047e-01 2.08213691e-01 -6.25475772e-05 + 2.00699663e-03] +alpha HOMO (B3u) = -0.611832004922234 LUMO (Ag) = 0.152539409292408 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449669628 LUMO = 0.152539409292408 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936714 148.25342669] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030298157142 LUMO = 0.153068419579387 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030298157146 LUMO = 0.153068419579386 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004922234 LUMO = 0.162645631865389 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.0026624 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717757093244 LUMO = 0.165490222143628 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042965 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042965] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495581e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495581e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848622231798 LUMO = 0.166901689176624 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156462289 Ecoul = 28.41832594426151 +cycle= 15 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 2.35e-09 |ddm|= 1.25e-09 + CPU time for cycle= 15 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=3.32246e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.07928287e-15 -1.53809332e-02 1.56565992e-01 1.71273932e-01 + 1.71508307e-01 1.71570593e-01 1.71623037e-01 1.71658700e-01 + 1.18037189e-03] +alpha HOMO (B3u) = -0.611832003182663 LUMO (Ag) = 0.152539409270508 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449589773 LUMO = 0.152539409270508 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936714 148.25342669] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297736966 LUMO = 0.153068419586766 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297736963 LUMO = 0.153068419586764 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832003182663 LUMO = 0.162645631947882 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717757094102 LUMO = 0.165490222233869 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042965 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042965] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495582e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495582e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848623136657 LUMO = 0.166901689113876 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215636936 Ecoul = 28.41832594333225 +cycle= 16 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 2.72e-09 |ddm|= 3.9e-09 + CPU time for cycle= 16 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=3.84512e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.32465116e-16 -6.65787308e-03 1.37788284e-01 1.44776607e-01 + 1.44796765e-01 1.44807714e-01 1.44812249e-01 1.44824459e-01 + 1.44851794e-01] +alpha HOMO (B3u) = -0.611832003970844 LUMO (Ag) = 0.152539409365683 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449548529 LUMO = 0.152539409365683 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.25342669] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297173474 LUMO = 0.153068419647385 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297173476 LUMO = 0.153068419647383 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832003970844 LUMO = 0.162645631887967 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775707505 LUMO = 0.165490222266001 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042965 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042965] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495583e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495583e-02 2.27015311e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848623038759 LUMO = 0.166901689094595 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215628582 Ecoul = 28.4183259424968 +cycle= 17 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 2.79e-09 |ddm|= 3.17e-09 + CPU time for cycle= 17 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=3.94143e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 2.74188440e-16 1.48031462e-01 -2.64054930e-02 1.39868881e-01 + 1.45017718e-01 1.47229968e-01 1.48378811e-01 1.48923419e-01 + 1.48955235e-01] +alpha HOMO (B3u) = -0.611832004111422 LUMO (Ag) = 0.152539409424057 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449513959 LUMO = 0.152539409424057 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378067 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378067] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030296630344 LUMO = 0.153068419660222 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030296630343 LUMO = 0.15306841966022 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004111422 LUMO = 0.162645631868721 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694449 LUMO = 0.165490222301192 + mo_energy = [-20.63201366 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495586e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495586e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848621205053 LUMO = 0.166901689193321 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215608827 Ecoul = 28.418325940521385 +cycle= 18 E= -74.8130956203613 delta_E= 8.53e-14 |g|= 9.27e-10 |ddm|= 3.25e-09 + CPU time for cycle= 18 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=1.31126e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004269557 LUMO (Ag) = 0.152539409431728 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449535706 LUMO = 0.152539409431728 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378067 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378067] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029700716 LUMO = 0.153068419640458 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297007161 LUMO = 0.153068419640458 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004269557 LUMO = 0.162645631884144 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775696777 LUMO = 0.165490222247984 + mo_energy = [-20.63201366 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495585e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495585e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848621158651 LUMO = 0.16690168921054 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156112326 Ecoul = 28.418325940761797 +cycle= 19 E= -74.8130956203615 delta_E= -1.42e-13 |g|= 8.83e-10 |ddm|= 5.58e-10 + CPU time for cycle= 19 0.07 sec, wall time 0.13 sec +diis-norm(errvec)=1.24881e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004397427 LUMO (Ag) = 0.152539409441715 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449538712 LUMO = 0.152539409441715 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378067 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378067] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297052202 LUMO = 0.153068419641344 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297052201 LUMO = 0.153068419641343 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004397427 LUMO = 0.162645631879963 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756964337 LUMO = 0.165490222249754 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495585e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495585e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862111227 LUMO = 0.166901689212075 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156138361 Ecoul = 28.41832594102221 +cycle= 20 E= -74.8130956203614 delta_E= 5.68e-14 |g|= 6.86e-10 |ddm|= 2.65e-10 + CPU time for cycle= 20 0.07 sec, wall time 0.11 sec +diis-norm(errvec)=9.70043e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200444828 LUMO (Ag) = 0.152539409444677 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449539355 LUMO = 0.152539409444677 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297067244 LUMO = 0.15306841964247 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297067238 LUMO = 0.15306841964247 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200444828 LUMO = 0.162645631877986 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756965997 LUMO = 0.165490222251191 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848621138117 LUMO = 0.166901689208763 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156155565 Ecoul = 28.41832594119433 +cycle= 21 E= -74.8130956203613 delta_E= 7.11e-14 |g|= 6.01e-10 |ddm|= 1.33e-10 + CPU time for cycle= 21 0.07 sec, wall time 0.11 sec +diis-norm(errvec)=8.50089e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004497162 LUMO (Ag) = 0.152539409447569 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449541638 LUMO = 0.152539409447569 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029710299 LUMO = 0.153068419642425 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297102989 LUMO = 0.153068419642423 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004497162 LUMO = 0.162645631876723 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756966522 LUMO = 0.165490222252906 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848621161038 LUMO = 0.166901689207025 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156174907 Ecoul = 28.41832594138775 +cycle= 22 E= -74.8130956203613 delta_E= 0 |g|= 5.41e-10 |ddm|= 1.07e-10 + CPU time for cycle= 22 0.07 sec, wall time 0.08 sec +diis-norm(errvec)=7.65178e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004526413 LUMO (Ag) = 0.152539409449289 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449542389 LUMO = 0.152539409449289 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029712041 LUMO = 0.153068419643165 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297120408 LUMO = 0.153068419643166 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004526413 LUMO = 0.162645631875562 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756968775 LUMO = 0.165490222254368 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848621205067 LUMO = 0.166901689203228 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156191162 Ecoul = 28.418325941550336 +cycle= 23 E= -74.8130956203613 delta_E= 4.26e-14 |g|= 5.21e-10 |ddm|= 1.33e-10 + CPU time for cycle= 23 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=7.36887e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004574193 LUMO (Ag) = 0.152539409450189 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449544442 LUMO = 0.152539409450189 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297141975 LUMO = 0.153068419643316 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297141973 LUMO = 0.153068419643316 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004574193 LUMO = 0.162645631873692 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756970517 LUMO = 0.165490222254149 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848621223625 LUMO = 0.16690168920143 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156204909 Ecoul = 28.418325941687677 +cycle= 24 E= -74.8130956203614 delta_E= -1.42e-13 |g|= 4.92e-10 |ddm|= 5.55e-11 + CPU time for cycle= 24 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=6.95733e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004706773 LUMO (Ag) = 0.152539409455024 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449548545 LUMO = 0.152539409455024 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297160839 LUMO = 0.153068419643882 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297160835 LUMO = 0.153068419643882 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004706773 LUMO = 0.162645631867722 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756967832 LUMO = 0.16549022225087 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848621141261 LUMO = 0.166901689206162 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156211055 Ecoul = 28.418325941749174 +cycle= 25 E= -74.8130956203614 delta_E= 4.26e-14 |g|= 3.85e-10 |ddm|= 2.76e-10 + CPU time for cycle= 25 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=5.44684e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004781228 LUMO (Ag) = 0.152539409457495 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449552637 LUMO = 0.152539409457495 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297195793 LUMO = 0.153068419641951 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297195794 LUMO = 0.153068419641951 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004781228 LUMO = 0.162645631866062 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756964163 LUMO = 0.165490222247374 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848621049974 LUMO = 0.166901689212813 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215621418 Ecoul = 28.41832594178043 +cycle= 26 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 2.82e-10 |ddm|= 2.05e-10 + CPU time for cycle= 26 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=3.98332e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004788994 LUMO (Ag) = 0.152539409460942 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449551933 LUMO = 0.152539409460942 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297194889 LUMO = 0.153068419641916 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297194888 LUMO = 0.153068419641915 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004788994 LUMO = 0.162645631866596 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756961594 LUMO = 0.165490222246619 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848621007114 LUMO = 0.166901689215666 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156208903 Ecoul = 28.41832594172769 +cycle= 27 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 2.53e-10 |ddm|= 7.53e-11 + CPU time for cycle= 27 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=3.57645e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004799413 LUMO (Ag) = 0.152539409463392 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955125 LUMO = 0.152539409463392 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029718777 LUMO = 0.153068419642439 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297187772 LUMO = 0.15306841964244 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004799413 LUMO = 0.162645631866216 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756959385 LUMO = 0.165490222247433 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620979893 LUMO = 0.166901689217035 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156206549 Ecoul = 28.418325941704126 +cycle= 28 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 2.29e-10 |ddm|= 4.1e-11 + CPU time for cycle= 28 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=3.24061e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004808783 LUMO (Ag) = 0.152539409465185 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449550828 LUMO = 0.152539409465185 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297182877 LUMO = 0.153068419642812 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297182874 LUMO = 0.153068419642812 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004808783 LUMO = 0.162645631865865 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756957759 LUMO = 0.165490222247908 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620958798 LUMO = 0.166901689218114 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156204824 Ecoul = 28.418325941686795 +cycle= 29 E= -74.8130956203615 delta_E= -8.53e-14 |g|= 2.11e-10 |ddm|= 3.07e-11 + CPU time for cycle= 29 0.07 sec, wall time 0.12 sec +diis-norm(errvec)=2.9884e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004820449 LUMO (Ag) = 0.152539409466714 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449550742 LUMO = 0.152539409466714 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297180826 LUMO = 0.153068419643018 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297180825 LUMO = 0.153068419643018 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004820449 LUMO = 0.162645631865461 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756956287 LUMO = 0.165490222248113 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620937729 LUMO = 0.166901689219328 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156203481 Ecoul = 28.418325941673466 +cycle= 30 E= -74.8130956203613 delta_E= 1.14e-13 |g|= 1.93e-10 |ddm|= 3.61e-11 + CPU time for cycle= 30 0.07 sec, wall time 0.10 sec +diis-norm(errvec)=2.72859e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200483459 LUMO (Ag) = 0.152539409467931 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449550945 LUMO = 0.152539409467931 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297180926 LUMO = 0.153068419643102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297180929 LUMO = 0.153068419643101 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200483459 LUMO = 0.162645631864958 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756955084 LUMO = 0.165490222247989 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620917627 LUMO = 0.166901689220547 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156202613 Ecoul = 28.418325941664747 +cycle= 31 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 1.74e-10 |ddm|= 3.94e-11 + CPU time for cycle= 31 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=2.46713e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004852026 LUMO (Ag) = 0.152539409468962 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449551482 LUMO = 0.152539409468962 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297183721 LUMO = 0.153068419643029 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029718372 LUMO = 0.153068419643029 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004852026 LUMO = 0.162645631864367 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756953984 LUMO = 0.165490222247542 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620896257 LUMO = 0.166901689221958 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156202093 Ecoul = 28.418325941659468 +cycle= 32 E= -74.8130956203615 delta_E= -7.11e-14 |g|= 1.53e-10 |ddm|= 4.82e-11 + CPU time for cycle= 32 0.07 sec, wall time 0.05 sec +diis-norm(errvec)=2.16981e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004871212 LUMO (Ag) = 0.152539409469812 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449552255 LUMO = 0.152539409469812 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297188581 LUMO = 0.153068419642841 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297188583 LUMO = 0.15306841964284 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004871212 LUMO = 0.162645631863735 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756953004 LUMO = 0.165490222246897 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620874941 LUMO = 0.166901689223457 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201904 Ecoul = 28.4183259416577 +cycle= 33 E= -74.8130956203613 delta_E= 1.14e-13 |g|= 1.31e-10 |ddm|= 5.26e-11 + CPU time for cycle= 33 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.85686e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004884862 LUMO (Ag) = 0.152539409470354 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449552939 LUMO = 0.152539409470354 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297193852 LUMO = 0.153068419642587 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029719385 LUMO = 0.153068419642588 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004884862 LUMO = 0.162645631863375 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756952319 LUMO = 0.165490222246341 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620859523 LUMO = 0.166901689224605 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156202047 Ecoul = 28.418325941659084 +cycle= 34 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 1.15e-10 |ddm|= 3.92e-11 + CPU time for cycle= 34 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.62564e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004895185 LUMO (Ag) = 0.152539409470745 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449553443 LUMO = 0.152539409470745 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297197724 LUMO = 0.153068419642432 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297197727 LUMO = 0.153068419642431 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004895185 LUMO = 0.162645631863072 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756951911 LUMO = 0.165490222245955 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862084977 LUMO = 0.166901689225335 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156202356 Ecoul = 28.41832594166221 +cycle= 35 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 1.04e-10 |ddm|= 2.58e-11 + CPU time for cycle= 35 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.46986e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004904191 LUMO (Ag) = 0.152539409471082 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449553848 LUMO = 0.152539409471082 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297200481 LUMO = 0.153068419642328 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297200483 LUMO = 0.153068419642329 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004904191 LUMO = 0.162645631862777 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756951501 LUMO = 0.165490222245674 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620840888 LUMO = 0.166901689225976 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156202516 Ecoul = 28.418325941663724 +cycle= 36 E= -74.8130956203614 delta_E= -9.95e-14 |g|= 9.41e-11 |ddm|= 2.29e-11 + CPU time for cycle= 36 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.3306e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004912323 LUMO (Ag) = 0.152539409471404 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449554216 LUMO = 0.152539409471404 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297202918 LUMO = 0.153068419642229 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297202922 LUMO = 0.153068419642229 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004912323 LUMO = 0.162645631862514 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756951106 LUMO = 0.16549022224541 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620832348 LUMO = 0.166901689226594 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156202533 Ecoul = 28.41832594166398 +cycle= 37 E= -74.8130956203614 delta_E= 8.53e-14 |g|= 8.48e-11 |ddm|= 2.22e-11 + CPU time for cycle= 37 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.19991e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004919834 LUMO (Ag) = 0.152539409471697 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955456 LUMO = 0.152539409471697 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297205159 LUMO = 0.153068419642129 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297205156 LUMO = 0.153068419642129 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004919834 LUMO = 0.162645631862271 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756950717 LUMO = 0.165490222245132 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620824022 LUMO = 0.166901689227205 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620247 Ecoul = 28.41832594166331 +cycle= 38 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 7.6e-11 |ddm|= 2.18e-11 + CPU time for cycle= 38 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.07461e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004926674 LUMO (Ag) = 0.152539409471956 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449554876 LUMO = 0.152539409471956 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297207181 LUMO = 0.153068419642035 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297207182 LUMO = 0.153068419642034 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004926674 LUMO = 0.162645631862055 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756950346 LUMO = 0.165490222244882 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620816129 LUMO = 0.166901689227787 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156202351 Ecoul = 28.418325941662097 +cycle= 39 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 6.77e-11 |ddm|= 2.08e-11 + CPU time for cycle= 39 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=9.57263e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004932808 LUMO (Ag) = 0.152539409472188 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449555159 LUMO = 0.152539409472188 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297209024 LUMO = 0.153068419641943 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297209023 LUMO = 0.153068419641942 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004932808 LUMO = 0.162645631861863 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756950003 LUMO = 0.165490222244653 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862080881 LUMO = 0.166901689228333 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156202194 Ecoul = 28.418325941660573 +cycle= 40 E= -74.8130956203614 delta_E= 5.68e-14 |g|= 6.01e-11 |ddm|= 1.94e-11 + CPU time for cycle= 40 0.07 sec, wall time 0.08 sec +diis-norm(errvec)=8.49299e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004938103 LUMO (Ag) = 0.152539409472404 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449555411 LUMO = 0.152539409472404 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297210651 LUMO = 0.15306841964186 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029721065 LUMO = 0.15306841964186 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004938103 LUMO = 0.162645631861701 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756949698 LUMO = 0.165490222244445 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620802352 LUMO = 0.166901689228818 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156202036 Ecoul = 28.41832594165904 +cycle= 41 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 5.33e-11 |ddm|= 1.72e-11 + CPU time for cycle= 41 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=7.54198e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004942483 LUMO (Ag) = 0.152539409472585 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449555622 LUMO = 0.152539409472585 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297212031 LUMO = 0.153068419641789 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297212033 LUMO = 0.153068419641789 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004942483 LUMO = 0.162645631861569 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694944 LUMO = 0.165490222244293 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620796952 LUMO = 0.166901689229226 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201904 Ecoul = 28.418325941657713 +cycle= 42 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 4.77e-11 |ddm|= 1.45e-11 + CPU time for cycle= 42 0.07 sec, wall time 0.12 sec +diis-norm(errvec)=6.74696e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004946308 LUMO (Ag) = 0.152539409472726 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449555806 LUMO = 0.152539409472726 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297213231 LUMO = 0.153068419641727 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297213232 LUMO = 0.153068419641727 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004946308 LUMO = 0.162645631861447 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694922 LUMO = 0.165490222244157 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620792331 LUMO = 0.166901689229572 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201817 Ecoul = 28.418325941656725 +cycle= 43 E= -74.8130956203615 delta_E= -1.28e-13 |g|= 4.28e-11 |ddm|= 1.25e-11 + CPU time for cycle= 43 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=6.05796e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004949826 LUMO (Ag) = 0.15253940947285 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955598 LUMO = 0.15253940947285 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297214359 LUMO = 0.153068419641668 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297214358 LUMO = 0.153068419641669 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004949826 LUMO = 0.162645631861337 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756949025 LUMO = 0.165490222244007 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620788179 LUMO = 0.166901689229888 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201715 Ecoul = 28.418325941655816 +cycle= 44 E= -74.8130956203613 delta_E= 1.14e-13 |g|= 3.84e-11 |ddm|= 1.14e-11 + CPU time for cycle= 44 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=5.43071e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004953039 LUMO (Ag) = 0.152539409472958 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955614 LUMO = 0.152539409472958 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297215424 LUMO = 0.153068419641614 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297215426 LUMO = 0.153068419641614 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004953039 LUMO = 0.162645631861236 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756948855 LUMO = 0.165490222243883 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620784419 LUMO = 0.166901689230176 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201648 Ecoul = 28.418325941655123 +cycle= 45 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 3.43e-11 |ddm|= 1.04e-11 + CPU time for cycle= 45 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=4.85775e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004955952 LUMO (Ag) = 0.152539409473042 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955629 LUMO = 0.152539409473042 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297216424 LUMO = 0.153068419641564 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297216419 LUMO = 0.153068419641563 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004955952 LUMO = 0.162645631861147 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756948698 LUMO = 0.165490222243777 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620781025 LUMO = 0.166901689230443 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201587 Ecoul = 28.418325941654555 +cycle= 46 E= -74.8130956203613 delta_E= 4.26e-14 |g|= 3.07e-11 |ddm|= 9.49e-12 + CPU time for cycle= 46 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=4.33705e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004958562 LUMO (Ag) = 0.152539409473136 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449556427 LUMO = 0.152539409473136 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297217331 LUMO = 0.153068419641515 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297217328 LUMO = 0.153068419641515 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004958562 LUMO = 0.162645631861066 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756948563 LUMO = 0.165490222243664 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620777988 LUMO = 0.166901689230678 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201538 Ecoul = 28.418325941653997 +cycle= 47 E= -74.8130956203614 delta_E= -8.53e-14 |g|= 2.74e-11 |ddm|= 8.55e-12 + CPU time for cycle= 47 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=3.86951e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004960875 LUMO (Ag) = 0.152539409473207 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449556546 LUMO = 0.152539409473207 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297218145 LUMO = 0.153068419641473 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297218146 LUMO = 0.153068419641473 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004960875 LUMO = 0.162645631860994 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694844 LUMO = 0.165490222243571 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620775294 LUMO = 0.166901689230886 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201484 Ecoul = 28.418325941653524 +cycle= 48 E= -74.8130956203613 delta_E= 7.11e-14 |g|= 2.44e-11 |ddm|= 7.62e-12 + CPU time for cycle= 48 0.07 sec, wall time 0.14 sec +diis-norm(errvec)=3.45274e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004962908 LUMO (Ag) = 0.152539409473263 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449556652 LUMO = 0.152539409473263 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297218863 LUMO = 0.153068419641435 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297218869 LUMO = 0.153068419641434 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004962908 LUMO = 0.162645631860932 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756948333 LUMO = 0.165490222243491 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620772909 LUMO = 0.166901689231071 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201443 Ecoul = 28.418325941653087 +cycle= 49 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 2.18e-11 |ddm|= 6.75e-12 + CPU time for cycle= 49 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=3.08539e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004964703 LUMO (Ag) = 0.152539409473325 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449556748 LUMO = 0.152539409473325 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297219503 LUMO = 0.153068419641401 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297219504 LUMO = 0.1530684196414 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004964703 LUMO = 0.162645631860877 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756948241 LUMO = 0.165490222243418 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620770806 LUMO = 0.166901689231235 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201402 Ecoul = 28.41832594165271 +cycle= 50 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 1.95e-11 |ddm|= 5.97e-12 + CPU time for cycle= 50 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=2.76009e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004966295 LUMO (Ag) = 0.15253940947337 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449556831 LUMO = 0.15253940947337 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297220069 LUMO = 0.15306841964137 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297220076 LUMO = 0.15306841964137 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004966295 LUMO = 0.162645631860828 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756948152 LUMO = 0.16549022224334 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620768928 LUMO = 0.166901689231385 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201365 Ecoul = 28.418325941652327 +cycle= 51 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 1.74e-11 |ddm|= 5.35e-12 + CPU time for cycle= 51 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=2.46793e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004967727 LUMO (Ag) = 0.152539409473413 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449556908 LUMO = 0.152539409473413 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297220576 LUMO = 0.153068419641343 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722058 LUMO = 0.153068419641343 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004967727 LUMO = 0.162645631860783 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756948075 LUMO = 0.165490222243305 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620767237 LUMO = 0.166901689231515 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620133 Ecoul = 28.418325941651965 +cycle= 52 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 1.56e-11 |ddm|= 4.82e-12 + CPU time for cycle= 52 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=2.20629e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004969006 LUMO (Ag) = 0.152539409473451 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449556975 LUMO = 0.152539409473451 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297221037 LUMO = 0.153068419641319 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297221037 LUMO = 0.153068419641318 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004969006 LUMO = 0.162645631860743 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756948007 LUMO = 0.165490222243235 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620765716 LUMO = 0.166901689231633 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201298 Ecoul = 28.418325941651684 +cycle= 53 E= -74.8130956203613 delta_E= 4.26e-14 |g|= 1.39e-11 |ddm|= 4.33e-12 + CPU time for cycle= 53 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.97029e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004970147 LUMO (Ag) = 0.152539409473484 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557036 LUMO = 0.152539409473484 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297221447 LUMO = 0.153068419641297 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722145 LUMO = 0.153068419641295 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004970147 LUMO = 0.162645631860709 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947945 LUMO = 0.16549022224319 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620764358 LUMO = 0.166901689231742 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620128 Ecoul = 28.41832594165144 +cycle= 54 E= -74.8130956203614 delta_E= -7.11e-14 |g|= 1.24e-11 |ddm|= 3.88e-12 + CPU time for cycle= 54 0.07 sec, wall time 0.04 sec +diis-norm(errvec)=1.7606e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004971161 LUMO (Ag) = 0.152539409473507 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557092 LUMO = 0.152539409473507 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297221817 LUMO = 0.153068419641276 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297221818 LUMO = 0.153068419641275 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004971161 LUMO = 0.162645631860678 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694789 LUMO = 0.165490222243152 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620763146 LUMO = 0.166901689231838 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201251 Ecoul = 28.41832594165116 +cycle= 55 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 1.11e-11 |ddm|= 3.47e-12 + CPU time for cycle= 55 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.57289e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004972069 LUMO (Ag) = 0.152539409473546 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557141 LUMO = 0.152539409473546 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297222151 LUMO = 0.153068419641258 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722215 LUMO = 0.153068419641256 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004972069 LUMO = 0.162645631860651 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947842 LUMO = 0.165490222243104 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862076207 LUMO = 0.166901689231924 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201233 Ecoul = 28.418325941650956 +cycle= 56 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 9.93e-12 |ddm|= 3.1e-12 + CPU time for cycle= 56 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.40464e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004972873 LUMO (Ag) = 0.152539409473567 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557185 LUMO = 0.152539409473567 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297222441 LUMO = 0.153068419641241 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297222444 LUMO = 0.153068419641242 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004972873 LUMO = 0.162645631860627 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947799 LUMO = 0.165490222243076 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620761107 LUMO = 0.166901689232 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201209 Ecoul = 28.41832594165073 +cycle= 57 E= -74.8130956203614 delta_E= 0 |g|= 8.88e-12 |ddm|= 2.76e-12 + CPU time for cycle= 57 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=1.256e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004973588 LUMO (Ag) = 0.152539409473593 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557223 LUMO = 0.152539409473593 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297222704 LUMO = 0.153068419641228 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297222705 LUMO = 0.153068419641229 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004973588 LUMO = 0.162645631860604 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694776 LUMO = 0.165490222243046 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620760251 LUMO = 0.166901689232069 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201192 Ecoul = 28.418325941650547 +cycle= 58 E= -74.8130956203614 delta_E= 0 |g|= 7.94e-12 |ddm|= 2.47e-12 + CPU time for cycle= 58 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.12223e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004974233 LUMO (Ag) = 0.152539409473608 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557257 LUMO = 0.152539409473608 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297222942 LUMO = 0.153068419641215 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297222946 LUMO = 0.153068419641214 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004974233 LUMO = 0.162645631860586 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947727 LUMO = 0.165490222243009 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620759489 LUMO = 0.16690168923213 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201176 Ecoul = 28.418325941650405 +cycle= 59 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 7.09e-12 |ddm|= 2.2e-12 + CPU time for cycle= 59 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=1.00353e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004974808 LUMO (Ag) = 0.15253940947362 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557289 LUMO = 0.15253940947362 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297223155 LUMO = 0.153068419641203 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297223158 LUMO = 0.153068419641202 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004974808 LUMO = 0.162645631860568 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947696 LUMO = 0.165490222242993 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620758804 LUMO = 0.166901689232184 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620116 Ecoul = 28.418325941650235 +cycle= 60 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 6.34e-12 |ddm|= 1.97e-12 + CPU time for cycle= 60 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=8.95994e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004975322 LUMO (Ag) = 0.152539409473643 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557316 LUMO = 0.152539409473643 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297223344 LUMO = 0.153068419641192 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297223347 LUMO = 0.153068419641193 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004975322 LUMO = 0.162645631860552 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947665 LUMO = 0.165490222242961 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620758191 LUMO = 0.166901689232232 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201142 Ecoul = 28.41832594165011 +cycle= 61 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 5.66e-12 |ddm|= 1.77e-12 + CPU time for cycle= 61 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=8.00137e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004975776 LUMO (Ag) = 0.152539409473663 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557341 LUMO = 0.152539409473663 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297223518 LUMO = 0.153068419641184 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297223522 LUMO = 0.153068419641183 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004975776 LUMO = 0.162645631860537 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694764 LUMO = 0.165490222242964 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620757646 LUMO = 0.166901689232275 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201136 Ecoul = 28.41832594165001 +cycle= 62 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 5.06e-12 |ddm|= 1.58e-12 + CPU time for cycle= 62 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=7.14927e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004976188 LUMO (Ag) = 0.152539409473681 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557365 LUMO = 0.152539409473681 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297223667 LUMO = 0.153068419641174 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297223676 LUMO = 0.153068419641174 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004976188 LUMO = 0.162645631860527 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947621 LUMO = 0.165490222242938 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620757154 LUMO = 0.166901689232311 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620112 Ecoul = 28.418325941649876 +cycle= 63 E= -74.8130956203613 delta_E= 1.42e-14 |g|= 4.52e-12 |ddm|= 1.42e-12 + CPU time for cycle= 63 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=6.38857e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004976551 LUMO (Ag) = 0.152539409473676 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557384 LUMO = 0.152539409473676 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297223807 LUMO = 0.153068419641167 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722381 LUMO = 0.153068419641167 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004976551 LUMO = 0.162645631860515 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.077177569476 LUMO = 0.165490222242921 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620756723 LUMO = 0.166901689232349 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201115 Ecoul = 28.41832594164979 +cycle= 64 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 4.03e-12 |ddm|= 1.26e-12 + CPU time for cycle= 64 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=5.70729e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497688 LUMO (Ag) = 0.152539409473679 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557401 LUMO = 0.152539409473679 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297223931 LUMO = 0.153068419641162 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297223933 LUMO = 0.153068419641161 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497688 LUMO = 0.162645631860504 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947583 LUMO = 0.165490222242899 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620756335 LUMO = 0.166901689232377 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201106 Ecoul = 28.418325941649726 +cycle= 65 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 3.61e-12 |ddm|= 1.12e-12 + CPU time for cycle= 65 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=5.10257e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497717 LUMO (Ag) = 0.152539409473688 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557416 LUMO = 0.152539409473688 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722404 LUMO = 0.153068419641154 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224041 LUMO = 0.153068419641154 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497717 LUMO = 0.162645631860496 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947568 LUMO = 0.165490222242882 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620755988 LUMO = 0.166901689232404 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.231421562011 Ecoul = 28.418325941649655 +cycle= 66 E= -74.8130956203613 delta_E= 0 |g|= 3.22e-12 |ddm|= 1e-12 + CPU time for cycle= 66 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=4.54922e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004977431 LUMO (Ag) = 0.152539409473697 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557431 LUMO = 0.152539409473697 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224139 LUMO = 0.15306841964115 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224139 LUMO = 0.153068419641149 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004977431 LUMO = 0.162645631860488 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947552 LUMO = 0.165490222242891 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620755679 LUMO = 0.16690168923243 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201098 Ecoul = 28.41832594164964 +cycle= 67 E= -74.8130956203613 delta_E= 0 |g|= 2.88e-12 |ddm|= 8.9e-13 + CPU time for cycle= 67 0.07 sec, wall time 0.08 sec +diis-norm(errvec)=4.07082e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004977658 LUMO (Ag) = 0.152539409473717 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557444 LUMO = 0.152539409473717 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722422 LUMO = 0.153068419641144 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224225 LUMO = 0.153068419641144 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004977658 LUMO = 0.162645631860481 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947542 LUMO = 0.165490222242877 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620755398 LUMO = 0.166901689232453 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201087 Ecoul = 28.418325941649524 +cycle= 68 E= -74.8130956203613 delta_E= 0 |g|= 2.57e-12 |ddm|= 8.14e-13 + CPU time for cycle= 68 0.07 sec, wall time 0.14 sec +diis-norm(errvec)=3.63877e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004977865 LUMO (Ag) = 0.15253940947372 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557456 LUMO = 0.15253940947372 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224299 LUMO = 0.153068419641141 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224304 LUMO = 0.153068419641139 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004977865 LUMO = 0.162645631860476 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947529 LUMO = 0.165490222242867 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620755156 LUMO = 0.166901689232473 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201081 Ecoul = 28.418325941649492 +cycle= 69 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 2.3e-12 |ddm|= 7.07e-13 + CPU time for cycle= 69 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=3.25294e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004978051 LUMO (Ag) = 0.152539409473705 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557467 LUMO = 0.152539409473705 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722437 LUMO = 0.153068419641136 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224375 LUMO = 0.153068419641136 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004978051 LUMO = 0.162645631860468 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947519 LUMO = 0.165490222242867 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620754931 LUMO = 0.166901689232493 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201081 Ecoul = 28.418325941649478 +cycle= 70 E= -74.8130956203613 delta_E= -2.84e-14 |g|= 2.05e-12 |ddm|= 6.51e-13 + CPU time for cycle= 70 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=2.90178e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004978216 LUMO (Ag) = 0.152539409473725 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557475 LUMO = 0.152539409473725 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224435 LUMO = 0.153068419641134 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224438 LUMO = 0.153068419641133 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004978216 LUMO = 0.162645631860464 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694751 LUMO = 0.165490222242834 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620754731 LUMO = 0.166901689232505 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201081 Ecoul = 28.418325941649428 +cycle= 71 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 1.83e-12 |ddm|= 5.75e-13 + CPU time for cycle= 71 0.07 sec, wall time 0.08 sec +diis-norm(errvec)=2.59176e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004978363 LUMO (Ag) = 0.15253940947373 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557484 LUMO = 0.15253940947373 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722449 LUMO = 0.153068419641131 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224489 LUMO = 0.15306841964113 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004978363 LUMO = 0.16264563186046 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947503 LUMO = 0.16549022224284 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620754556 LUMO = 0.166901689232521 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201061 Ecoul = 28.41832594164935 +cycle= 72 E= -74.8130956203613 delta_E= 1.28e-13 |g|= 1.64e-12 |ddm|= 5.12e-13 + CPU time for cycle= 72 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=2.31643e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004978496 LUMO (Ag) = 0.152539409473735 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955749 LUMO = 0.152539409473735 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224541 LUMO = 0.153068419641128 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722454 LUMO = 0.153068419641127 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004978496 LUMO = 0.162645631860457 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947498 LUMO = 0.165490222242826 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620754399 LUMO = 0.166901689232534 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201061 Ecoul = 28.418325941649314 +cycle= 73 E= -74.8130956203613 delta_E= -4.26e-14 |g|= 1.47e-12 |ddm|= 4.56e-13 + CPU time for cycle= 73 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=2.07285e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004978615 LUMO (Ag) = 0.152539409473735 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557497 LUMO = 0.152539409473735 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224585 LUMO = 0.153068419641124 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224586 LUMO = 0.153068419641125 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004978615 LUMO = 0.162645631860454 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947491 LUMO = 0.165490222242835 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075426 LUMO = 0.166901689232547 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201064 Ecoul = 28.418325941649325 +cycle= 74 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 1.31e-12 |ddm|= 4.03e-13 + CPU time for cycle= 74 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.85516e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004978711 LUMO (Ag) = 0.152539409473742 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557501 LUMO = 0.152539409473742 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224623 LUMO = 0.153068419641123 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224623 LUMO = 0.153068419641122 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004978711 LUMO = 0.162645631860451 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947483 LUMO = 0.165490222242826 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620754132 LUMO = 0.166901689232554 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201057 Ecoul = 28.41832594164924 +cycle= 75 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 1.17e-12 |ddm|= 3.76e-13 + CPU time for cycle= 75 0.07 sec, wall time 0.04 sec +diis-norm(errvec)=1.6567e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497881 LUMO (Ag) = 0.152539409473738 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557509 LUMO = 0.152539409473738 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722466 LUMO = 0.153068419641121 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722466 LUMO = 0.153068419641121 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497881 LUMO = 0.162645631860448 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947479 LUMO = 0.165490222242828 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620754019 LUMO = 0.166901689232563 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201055 Ecoul = 28.41832594164923 +cycle= 76 E= -74.8130956203613 delta_E= 0 |g|= 1.05e-12 |ddm|= 3.27e-13 + CPU time for cycle= 76 0.07 sec, wall time 0.13 sec +diis-norm(errvec)=1.47926e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004978893 LUMO (Ag) = 0.152539409473739 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557513 LUMO = 0.152539409473739 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224692 LUMO = 0.153068419641119 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722469 LUMO = 0.153068419641119 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004978893 LUMO = 0.162645631860444 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947474 LUMO = 0.165490222242819 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753917 LUMO = 0.166901689232572 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.4183259416492 +cycle= 77 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 9.38e-13 |ddm|= 2.92e-13 + CPU time for cycle= 77 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=1.3206e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004978964 LUMO (Ag) = 0.152539409473747 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557517 LUMO = 0.152539409473747 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224723 LUMO = 0.153068419641117 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722472 LUMO = 0.153068419641117 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004978964 LUMO = 0.162645631860443 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947472 LUMO = 0.165490222242812 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753828 LUMO = 0.16690168923258 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.41832594164918 +cycle= 78 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 8.43e-13 |ddm|= 2.66e-13 + CPU time for cycle= 78 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.19016e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979034 LUMO (Ag) = 0.15253940947375 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557519 LUMO = 0.15253940947375 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224751 LUMO = 0.153068419641115 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224747 LUMO = 0.153068419641115 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979034 LUMO = 0.162645631860441 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947467 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753751 LUMO = 0.166901689232586 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201055 Ecoul = 28.418325941649194 +cycle= 79 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 7.49e-13 |ddm|= 2.22e-13 + CPU time for cycle= 79 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.06136e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979095 LUMO (Ag) = 0.15253940947376 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557523 LUMO = 0.15253940947376 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224771 LUMO = 0.153068419641114 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224768 LUMO = 0.153068419641113 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979095 LUMO = 0.162645631860439 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947463 LUMO = 0.165490222242822 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753678 LUMO = 0.166901689232591 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201055 Ecoul = 28.41832594164917 +cycle= 80 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 6.71e-13 |ddm|= 2.46e-13 + CPU time for cycle= 80 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=9.58972e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979145 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557526 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224793 LUMO = 0.153068419641112 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224791 LUMO = 0.153068419641112 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979145 LUMO = 0.162645631860437 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947459 LUMO = 0.165490222242811 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753611 LUMO = 0.166901689232596 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201055 Ecoul = 28.418325941649204 +cycle= 81 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 6.06e-13 |ddm|= 1.83e-13 + CPU time for cycle= 81 0.07 sec, wall time 0.14 sec +diis-norm(errvec)=8.54412e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979193 LUMO (Ag) = 0.152539409473759 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557529 LUMO = 0.152539409473759 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224806 LUMO = 0.153068419641111 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224809 LUMO = 0.153068419641112 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979193 LUMO = 0.162645631860436 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947456 LUMO = 0.16549022224281 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753556 LUMO = 0.166901689232601 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.418325941649172 +cycle= 82 E= -74.8130956203614 delta_E= 0 |g|= 5.41e-13 |ddm|= 1.58e-13 + CPU time for cycle= 82 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=7.63034e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979236 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955753 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224825 LUMO = 0.153068419641111 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224825 LUMO = 0.153068419641111 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979236 LUMO = 0.162645631860435 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947456 LUMO = 0.1654902222428 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753505 LUMO = 0.166901689232609 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201051 Ecoul = 28.41832594164916 +cycle= 83 E= -74.8130956203614 delta_E= 0 |g|= 4.88e-13 |ddm|= 1.54e-13 + CPU time for cycle= 83 0.07 sec, wall time 0.06 sec +diis-norm(errvec)=6.83787e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979271 LUMO (Ag) = 0.152539409473756 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557533 LUMO = 0.152539409473756 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224839 LUMO = 0.15306841964111 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224839 LUMO = 0.15306841964111 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979271 LUMO = 0.162645631860433 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947455 LUMO = 0.165490222242808 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075346 LUMO = 0.166901689232608 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.418325941649147 +cycle= 84 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 4.28e-13 |ddm|= 1.26e-13 + CPU time for cycle= 84 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=6.02024e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979306 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557536 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224854 LUMO = 0.15306841964111 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722485 LUMO = 0.153068419641109 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979306 LUMO = 0.162645631860434 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947452 LUMO = 0.165490222242796 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075342 LUMO = 0.166901689232612 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.4183259416491 +cycle= 85 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 3.84e-13 |ddm|= 1.15e-13 + CPU time for cycle= 85 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=5.51522e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979335 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557536 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224862 LUMO = 0.15306841964111 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224864 LUMO = 0.153068419641109 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979335 LUMO = 0.162645631860433 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694745 LUMO = 0.165490222242787 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753382 LUMO = 0.166901689232614 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.418325941649158 +cycle= 86 E= -74.8130956203614 delta_E= 0 |g|= 3.46e-13 |ddm|= 1.03e-13 + CPU time for cycle= 86 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=5.03018e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979361 LUMO (Ag) = 0.152539409473775 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557538 LUMO = 0.152539409473775 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224874 LUMO = 0.153068419641109 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224872 LUMO = 0.153068419641108 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979361 LUMO = 0.162645631860431 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947446 LUMO = 0.165490222242811 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753348 LUMO = 0.166901689232619 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649087 +cycle= 87 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 3.44e-13 |ddm|= 1.01e-13 + CPU time for cycle= 87 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=4.72701e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979389 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955754 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224885 LUMO = 0.153068419641109 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224882 LUMO = 0.153068419641108 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979389 LUMO = 0.16264563186043 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947447 LUMO = 0.165490222242784 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753318 LUMO = 0.166901689232619 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649137 +cycle= 88 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 2.88e-13 |ddm|= 8.83e-14 + CPU time for cycle= 88 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=3.95123e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979404 LUMO (Ag) = 0.152539409473782 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557541 LUMO = 0.152539409473782 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224892 LUMO = 0.153068419641108 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224891 LUMO = 0.153068419641107 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979404 LUMO = 0.16264563186043 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947445 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753293 LUMO = 0.166901689232622 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649123 +cycle= 89 E= -74.8130956203614 delta_E= 0 |g|= 2.62e-13 |ddm|= 7.28e-14 + CPU time for cycle= 89 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=3.61757e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979426 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557542 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224899 LUMO = 0.153068419641107 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224899 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979426 LUMO = 0.162645631860429 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947445 LUMO = 0.165490222242801 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753269 LUMO = 0.166901689232626 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.4183259416491 +cycle= 90 E= -74.8130956203614 delta_E= 0 |g|= 2.28e-13 |ddm|= 1.07e-13 + CPU time for cycle= 90 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=3.34542e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979442 LUMO (Ag) = 0.152539409473753 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557543 LUMO = 0.152539409473753 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224908 LUMO = 0.153068419641107 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224907 LUMO = 0.153068419641107 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979442 LUMO = 0.162645631860429 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947444 LUMO = 0.165490222242804 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075325 LUMO = 0.166901689232625 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201045 Ecoul = 28.418325941649123 +cycle= 91 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 2.08e-13 |ddm|= 6.06e-14 + CPU time for cycle= 91 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=3.09119e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979459 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557545 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224912 LUMO = 0.153068419641107 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224911 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979459 LUMO = 0.162645631860428 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947443 LUMO = 0.165490222242787 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753232 LUMO = 0.166901689232629 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649137 +cycle= 92 E= -74.8130956203613 delta_E= 0 |g|= 1.81e-13 |ddm|= 1.42e-13 + CPU time for cycle= 92 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=2.64436e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979474 LUMO (Ag) = 0.152539409473763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557542 LUMO = 0.152539409473763 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224918 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224919 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979474 LUMO = 0.162645631860429 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947443 LUMO = 0.165490222242789 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753212 LUMO = 0.166901689232631 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649123 +cycle= 93 E= -74.8130956203613 delta_E= 0 |g|= 1.94e-13 |ddm|= 1.39e-13 + CPU time for cycle= 93 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=2.56359e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979485 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557545 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224921 LUMO = 0.153068419641107 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722492 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979485 LUMO = 0.162645631860428 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947442 LUMO = 0.165490222242796 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753195 LUMO = 0.16690168923263 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201038 Ecoul = 28.41832594164908 +cycle= 94 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 1.61e-13 |ddm|= 1.13e-13 + CPU time for cycle= 94 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=2.2374e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979497 LUMO (Ag) = 0.152539409473772 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557547 LUMO = 0.152539409473772 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224926 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224922 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979497 LUMO = 0.162645631860427 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947442 LUMO = 0.165490222242796 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753185 LUMO = 0.166901689232631 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164911 +cycle= 95 E= -74.8130956203613 delta_E= -2.84e-14 |g|= 1.61e-13 |ddm|= 1.17e-13 + CPU time for cycle= 95 0.07 sec, wall time 0.06 sec +diis-norm(errvec)=2.14184e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979505 LUMO (Ag) = 0.15253940947376 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557545 LUMO = 0.15253940947376 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224929 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224925 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979505 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947442 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753174 LUMO = 0.166901689232634 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201035 Ecoul = 28.418325941649066 +cycle= 96 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 1.75e-13 |ddm|= 9.44e-14 + CPU time for cycle= 96 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=2.69225e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979515 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224932 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224932 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979515 LUMO = 0.162645631860427 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694744 LUMO = 0.165490222242801 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753161 LUMO = 0.166901689232633 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649094 +cycle= 97 E= -74.8130956203613 delta_E= -2.84e-14 |g|= 1.23e-13 |ddm|= 9.39e-14 + CPU time for cycle= 97 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.64856e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979524 LUMO (Ag) = 0.152539409473771 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.152539409473771 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224935 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224934 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979524 LUMO = 0.162645631860427 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947439 LUMO = 0.16549022224279 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753148 LUMO = 0.166901689232636 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620104 Ecoul = 28.418325941649066 +cycle= 98 E= -74.8130956203613 delta_E= -2.84e-14 |g|= 1.25e-13 |ddm|= 1e-13 + CPU time for cycle= 98 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.73541e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979529 LUMO (Ag) = 0.152539409473768 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557547 LUMO = 0.152539409473768 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224936 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224935 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979529 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947439 LUMO = 0.165490222242798 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753143 LUMO = 0.166901689232635 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201034 Ecoul = 28.418325941649027 +cycle= 99 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 1.33e-13 |ddm|= 1.69e-13 + CPU time for cycle= 99 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.92886e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979534 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557547 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224941 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224939 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979534 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694744 LUMO = 0.165490222242779 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753132 LUMO = 0.166901689232635 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164908 +cycle= 100 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 1.13e-13 |ddm|= 7.17e-14 + CPU time for cycle= 100 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=2.09263e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979543 LUMO (Ag) = 0.152539409473771 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473771 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722494 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224941 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979543 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947439 LUMO = 0.165490222242783 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753127 LUMO = 0.166901689232634 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201035 Ecoul = 28.41832594164905 +cycle= 101 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 8.79e-14 |ddm|= 8.99e-14 + CPU time for cycle= 101 0.07 sec, wall time 0.11 sec +diis-norm(errvec)=1.18623e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979551 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224945 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224944 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979551 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947439 LUMO = 0.165490222242792 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753123 LUMO = 0.166901689232635 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.4183259416491 +cycle= 102 E= -74.8130956203613 delta_E= -2.84e-14 |g|= 9.32e-14 |ddm|= 6.66e-14 + CPU time for cycle= 102 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.54979e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979552 LUMO (Ag) = 0.15253940947375 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.15253940947375 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224945 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224943 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979552 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947439 LUMO = 0.165490222242795 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753117 LUMO = 0.166901689232634 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620104 Ecoul = 28.418325941649066 +cycle= 103 E= -74.8130956203613 delta_E= 0 |g|= 8.89e-14 |ddm|= 7.29e-14 + CPU time for cycle= 103 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.31785e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979556 LUMO (Ag) = 0.15253940947376 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.15253940947376 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224946 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722495 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979556 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.1654902222428 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753112 LUMO = 0.166901689232636 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201037 Ecoul = 28.41832594164906 +cycle= 104 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 1.02e-13 |ddm|= 1.55e-14 + CPU time for cycle= 104 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.5643e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979559 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224949 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224949 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979559 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242786 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075311 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201048 Ecoul = 28.418325941649066 +cycle= 105 E= -74.8130956203614 delta_E= -1.14e-13 |g|= 9.19e-14 |ddm|= 1.87e-13 + CPU time for cycle= 105 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.41537e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979561 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224952 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224952 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979561 LUMO = 0.162645631860427 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242793 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753104 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.41832594164909 +cycle= 106 E= -74.8130956203614 delta_E= 4.26e-14 |g|= 8.75e-14 |ddm|= 1.25e-13 + CPU time for cycle= 106 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.43368e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979563 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224951 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722495 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979563 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947439 LUMO = 0.165490222242788 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753105 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649115 +cycle= 107 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 8.36e-14 |ddm|= 1.33e-13 + CPU time for cycle= 107 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=1.81413e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979566 LUMO (Ag) = 0.152539409473763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.152539409473763 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224953 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224949 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979566 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.16549022224278 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753098 LUMO = 0.166901689232637 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.41832594164908 +cycle= 108 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 9.08e-14 |ddm|= 7.35e-14 + CPU time for cycle= 108 0.07 sec, wall time 0.07 sec +diis-norm(errvec)=1.44188e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497957 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224953 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224954 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497957 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947439 LUMO = 0.165490222242795 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753096 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649115 +cycle= 109 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 7.43e-14 |ddm|= 7.7e-14 + CPU time for cycle= 109 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=9.15959e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979568 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224951 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224951 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979568 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242792 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753094 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.41832594164908 +cycle= 110 E= -74.8130956203613 delta_E= 4.26e-14 |g|= 1.14e-13 |ddm|= 7.41e-14 + CPU time for cycle= 110 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.4165e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497957 LUMO (Ag) = 0.152539409473779 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473779 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224953 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722495 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497957 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242784 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753094 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201035 Ecoul = 28.418325941649037 +cycle= 111 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 1.34e-13 |ddm|= 5.63e-14 + CPU time for cycle= 111 0.07 sec, wall time 0.10 sec +diis-norm(errvec)=1.30555e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979573 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979573 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242793 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753088 LUMO = 0.166901689232643 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649087 +cycle= 112 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 6.93e-14 |ddm|= 2.53e-14 + CPU time for cycle= 112 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=9.73301e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979574 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224955 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224953 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979574 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.1654902222428 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753085 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201037 Ecoul = 28.418325941649034 +cycle= 113 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 9.91e-14 |ddm|= 7.87e-14 + CPU time for cycle= 113 0.07 sec, wall time 0.08 sec +diis-norm(errvec)=1.95891e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979578 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224955 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224954 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979578 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.16549022224278 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753086 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201045 Ecoul = 28.418325941649087 +cycle= 114 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 1.03e-13 |ddm|= 6.63e-14 + CPU time for cycle= 114 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.87578e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979579 LUMO (Ag) = 0.152539409473759 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473759 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979579 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753085 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649066 +cycle= 115 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 5.18e-14 |ddm|= 4.11e-14 + CPU time for cycle= 115 0.07 sec, wall time 0.09 sec +diis-norm(errvec)=1.18737e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979581 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979581 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242795 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753085 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649087 +cycle= 116 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 8.37e-14 |ddm|= 5.36e-14 + CPU time for cycle= 116 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.12701e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497958 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497958 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753086 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649087 +cycle= 117 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 8.57e-14 |ddm|= 5.67e-14 + CPU time for cycle= 117 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.04043e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979579 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979579 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242772 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753083 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.4183259416491 +cycle= 118 E= -74.8130956203614 delta_E= -7.11e-14 |g|= 7.79e-14 |ddm|= 7.26e-14 + CPU time for cycle= 118 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.1113e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753079 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201035 Ecoul = 28.418325941649048 +cycle= 119 E= -74.8130956203613 delta_E= 8.53e-14 |g|= 8.05e-14 |ddm|= 4.97e-14 + CPU time for cycle= 119 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=1.3136e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979583 LUMO (Ag) = 0.152539409473777 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473777 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979583 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242785 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075308 LUMO = 0.166901689232637 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649087 +cycle= 120 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 1.09e-13 |ddm|= 1.09e-13 + CPU time for cycle= 120 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.75596e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.152539409473768 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473768 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242807 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753079 LUMO = 0.166901689232637 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649115 +cycle= 121 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 6.28e-14 |ddm|= 9.21e-15 + CPU time for cycle= 121 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.46564e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242779 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753077 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649115 +cycle= 122 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 6.98e-14 |ddm|= 1.1e-14 + CPU time for cycle= 122 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=9.41904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979581 LUMO (Ag) = 0.152539409473757 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473757 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979581 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.1654902222428 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649123 +cycle= 123 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 8.8e-14 |ddm|= 4.4e-14 + CPU time for cycle= 123 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.33043e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979584 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979584 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947434 LUMO = 0.165490222242788 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.41832594164908 +cycle= 124 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 6.98e-14 |ddm|= 7.05e-14 + CPU time for cycle= 124 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.01334e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979584 LUMO (Ag) = 0.152539409473757 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473757 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224954 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979584 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242807 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753077 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649087 +cycle= 125 E= -74.8130956203614 delta_E= 4.26e-14 |g|= 8.87e-14 |ddm|= 1.09e-13 + CPU time for cycle= 125 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=7.91206e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979582 LUMO (Ag) = 0.152539409473759 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473759 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224955 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979582 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242789 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201035 Ecoul = 28.41832594164903 +cycle= 126 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 8.82e-14 |ddm|= 1.11e-13 + CPU time for cycle= 126 0.07 sec, wall time 0.13 sec +diis-norm(errvec)=9.77668e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979586 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224954 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979586 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242787 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.41832594164904 +cycle= 127 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 8.3e-14 |ddm|= 5.35e-14 + CPU time for cycle= 127 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=1.10421e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.152539409473763 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224955 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947434 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201037 Ecoul = 28.418325941649023 +cycle= 128 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 1.02e-13 |ddm|= 6.66e-14 + CPU time for cycle= 128 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=1.65189e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.15253940947375 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.15253940947375 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242788 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201048 Ecoul = 28.418325941649115 +cycle= 129 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 1.19e-13 |ddm|= 6.82e-14 + CPU time for cycle= 129 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=2.34945e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242778 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753077 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620104 Ecoul = 28.41832594164906 +cycle= 130 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 1.29e-13 |ddm|= 2.91e-14 + CPU time for cycle= 130 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.76198e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242794 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201038 Ecoul = 28.418325941649062 +cycle= 131 E= -74.8130956203613 delta_E= 1.42e-14 |g|= 1.04e-13 |ddm|= 6.55e-14 + CPU time for cycle= 131 0.07 sec, wall time 0.05 sec +diis-norm(errvec)=1.21814e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557553 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242788 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164908 +cycle= 132 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 7.59e-14 |ddm|= 6.84e-14 + CPU time for cycle= 132 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.23143e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224964 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.16549022224278 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232636 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164907 +cycle= 133 E= -74.8130956203614 delta_E= 0 |g|= 9.96e-14 |ddm|= 2.39e-14 + CPU time for cycle= 133 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.2016e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473752 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473752 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860422 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242809 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201038 Ecoul = 28.418325941649073 +cycle= 134 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 1e-13 |ddm|= 1.12e-13 + CPU time for cycle= 134 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.86932e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473752 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473752 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242794 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201034 Ecoul = 28.41832594164903 +cycle= 135 E= -74.8130956203613 delta_E= 0 |g|= 6.7e-14 |ddm|= 5.26e-14 + CPU time for cycle= 135 0.07 sec, wall time 0.09 sec +diis-norm(errvec)=1.1084e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979591 LUMO (Ag) = 0.152539409473768 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473768 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224964 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979591 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201038 Ecoul = 28.418325941649066 +cycle= 136 E= -74.8130956203613 delta_E= 0 |g|= 1.21e-13 |ddm|= 1.59e-14 + CPU time for cycle= 136 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.59108e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979592 LUMO (Ag) = 0.152539409473757 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473757 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979592 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242778 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201042 Ecoul = 28.41832594164908 +cycle= 137 E= -74.8130956203613 delta_E= -2.84e-14 |g|= 9.3e-14 |ddm|= 1.15e-14 + CPU time for cycle= 137 0.07 sec, wall time 0.05 sec +diis-norm(errvec)=1.54299e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224964 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.16549022224279 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232637 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201051 Ecoul = 28.41832594164911 +cycle= 138 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 1.35e-13 |ddm|= 8.67e-14 + CPU time for cycle= 138 0.07 sec, wall time 0.06 sec +diis-norm(errvec)=1.59495e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979592 LUMO (Ag) = 0.152539409473758 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473758 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979592 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242786 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649094 +cycle= 139 E= -74.8130956203614 delta_E= 0 |g|= 7.82e-14 |ddm|= 9.35e-14 + CPU time for cycle= 139 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=8.93751e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242778 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201048 Ecoul = 28.418325941649066 +cycle= 140 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 6.28e-14 |ddm|= 3.75e-14 + CPU time for cycle= 140 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.6335e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242792 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649087 +cycle= 141 E= -74.8130956203614 delta_E= 7.11e-14 |g|= 7.63e-14 |ddm|= 5.06e-14 + CPU time for cycle= 141 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.25649e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242784 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649112 +cycle= 142 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 1.34e-13 |ddm|= 3.93e-14 + CPU time for cycle= 142 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=1.03665e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473763 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242774 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753069 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620104 Ecoul = 28.41832594164905 +cycle= 143 E= -74.8130956203613 delta_E= 4.26e-14 |g|= 7.06e-14 |ddm|= 7.37e-14 + CPU time for cycle= 143 0.07 sec, wall time 0.04 sec +diis-norm(errvec)=1.55315e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242799 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.41832594164911 +cycle= 144 E= -74.8130956203614 delta_E= -8.53e-14 |g|= 8.51e-14 |ddm|= 3.04e-14 + CPU time for cycle= 144 0.07 sec, wall time 0.13 sec +diis-norm(errvec)=1.38906e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473759 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473759 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224955 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242787 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.418325941649115 +cycle= 145 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 9.31e-14 |ddm|= 3.59e-14 + CPU time for cycle= 145 0.07 sec, wall time 0.12 sec +diis-norm(errvec)=1.50335e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224955 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242792 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753069 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649062 +cycle= 146 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 5.57e-14 |ddm|= 7.42e-14 + CPU time for cycle= 146 0.07 sec, wall time 0.13 sec +diis-norm(errvec)=1.31687e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473773 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473773 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224955 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242798 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753071 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201048 Ecoul = 28.418325941649087 +cycle= 147 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 7.03e-14 |ddm|= 3.12e-14 + CPU time for cycle= 147 0.07 sec, wall time 0.12 sec +diis-norm(errvec)=1.35646e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753068 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201051 Ecoul = 28.41832594164911 +cycle= 148 E= -74.8130956203614 delta_E= 0 |g|= 8.99e-14 |ddm|= 3.11e-14 + CPU time for cycle= 148 0.07 sec, wall time 0.06 sec +diis-norm(errvec)=1.00619e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473772 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473772 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224955 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242783 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075307 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201048 Ecoul = 28.41832594164908 +cycle= 149 E= -74.8130956203614 delta_E= 0 |g|= 7.93e-14 |ddm|= 7.27e-14 + CPU time for cycle= 149 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=7.62319e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242798 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164905 +cycle= 150 E= -74.8130956203614 delta_E= 0 |g|= 8.72e-14 |ddm|= 2.09e-14 + CPU time for cycle= 150 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=1.23843e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.0771775694744 LUMO = 0.165490222242793 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232637 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.4183259416491 +cycle= 151 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 1.24e-13 |ddm|= 4.01e-14 + CPU time for cycle= 151 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.07406e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.16549022224279 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649073 +cycle= 152 E= -74.8130956203613 delta_E= 8.53e-14 |g|= 1.36e-13 |ddm|= 6.94e-14 + CPU time for cycle= 152 0.07 sec, wall time 0.10 sec +diis-norm(errvec)=2.78456e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.16549022224278 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649083 +cycle= 153 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 5.22e-14 |ddm|= 3.73e-14 + CPU time for cycle= 153 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=8.75018e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979584 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557554 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979584 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242783 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649073 +cycle= 154 E= -74.8130956203613 delta_E= 1.42e-14 |g|= 6.11e-14 |ddm|= 5.22e-14 + CPU time for cycle= 154 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.14031e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242808 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232637 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649073 +cycle= 155 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 6.32e-14 |ddm|= 3.11e-14 + CPU time for cycle= 155 0.07 sec, wall time 0.04 sec +diis-norm(errvec)=1.49934e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979586 LUMO (Ag) = 0.152539409473763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557553 LUMO = 0.152539409473763 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224954 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979586 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242789 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.4183259416491 +cycle= 156 E= -74.8130956203614 delta_E= 0 |g|= 9.21e-14 |ddm|= 1.82e-14 + CPU time for cycle= 156 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=2.48068e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224954 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242798 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201037 Ecoul = 28.418325941649037 +cycle= 157 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 1.42e-13 |ddm|= 3.42e-14 + CPU time for cycle= 157 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=2.29344e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473754 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473754 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242801 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201038 Ecoul = 28.418325941649062 +cycle= 158 E= -74.8130956203613 delta_E= 1.42e-14 |g|= 5.85e-14 |ddm|= 2.62e-14 + CPU time for cycle= 158 0.07 sec, wall time 0.12 sec +diis-norm(errvec)=1.54438e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473763 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242771 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201045 Ecoul = 28.418325941649083 +cycle= 159 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 9.66e-14 |ddm|= 4.02e-14 + CPU time for cycle= 159 0.07 sec, wall time 0.12 sec +diis-norm(errvec)=1.15291e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.1654902222428 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649044 +cycle= 160 E= -74.8130956203614 delta_E= 0 |g|= 9.93e-14 |ddm|= 3.62e-14 + CPU time for cycle= 160 0.07 sec, wall time 0.10 sec +diis-norm(errvec)=1.93068e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473763 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242781 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.4183259416491 +cycle= 161 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 1.09e-13 |ddm|= 1.3e-13 + CPU time for cycle= 161 0.07 sec, wall time 0.04 sec +diis-norm(errvec)=1.53187e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242804 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753068 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649073 +cycle= 162 E= -74.8130956203614 delta_E= 0 |g|= 8.47e-14 |ddm|= 1.41e-13 + CPU time for cycle= 162 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=1.82768e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473768 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473768 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242785 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753071 LUMO = 0.166901689232637 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201051 Ecoul = 28.41832594164913 +cycle= 163 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 7.06e-14 |ddm|= 6.33e-14 + CPU time for cycle= 163 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=8.12098e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242784 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649087 +cycle= 164 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 7.09e-14 |ddm|= 5.48e-14 + CPU time for cycle= 164 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.05249e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979591 LUMO (Ag) = 0.152539409473763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473763 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979591 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242788 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649098 +cycle= 165 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 6.26e-14 |ddm|= 4.64e-14 + CPU time for cycle= 165 0.07 sec, wall time 0.12 sec +diis-norm(errvec)=1.28371e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473756 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473756 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860426 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.16549022224279 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201038 Ecoul = 28.41832594164906 +cycle= 166 E= -74.8130956203613 delta_E= 7.11e-14 |g|= 8.87e-14 |ddm|= 4.94e-14 + CPU time for cycle= 166 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.07762e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473759 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473759 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242784 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649073 +cycle= 167 E= -74.8130956203613 delta_E= -1.42e-14 |g|= 5.3e-14 |ddm|= 4.33e-14 + CPU time for cycle= 167 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=9.31904e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473779 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473779 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242777 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649066 +cycle= 168 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 7.74e-14 |ddm|= 7.62e-14 + CPU time for cycle= 168 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=7.41332e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473768 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473768 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.16549022224279 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.41832594164909 +cycle= 169 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 8.74e-14 |ddm|= 7.82e-14 + CPU time for cycle= 169 0.07 sec, wall time 0.17 sec +diis-norm(errvec)=9.9501e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947434 LUMO = 0.165490222242782 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753071 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649037 +cycle= 170 E= -74.8130956203614 delta_E= 4.26e-14 |g|= 1.07e-13 |ddm|= 1.21e-13 + CPU time for cycle= 170 0.07 sec, wall time 0.17 sec +diis-norm(errvec)=1.03856e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473775 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473775 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242789 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753071 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164908 +cycle= 171 E= -74.8130956203614 delta_E= 0 |g|= 1.13e-13 |ddm|= 9.77e-14 + CPU time for cycle= 171 0.07 sec, wall time 0.15 sec +diis-norm(errvec)=1.66636e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075307 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164911 +cycle= 172 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 7.4e-14 |ddm|= 8.59e-14 + CPU time for cycle= 172 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=8.96009e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242795 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649087 +cycle= 173 E= -74.8130956203614 delta_E= -7.11e-14 |g|= 1.37e-13 |ddm|= 1.53e-14 + CPU time for cycle= 173 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=2.09579e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473752 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473752 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242794 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232643 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164908 +cycle= 174 E= -74.8130956203614 delta_E= 4.26e-14 |g|= 1.18e-13 |ddm|= 9.78e-14 + CPU time for cycle= 174 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.47246e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473757 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473757 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242789 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649073 +cycle= 175 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 8.57e-14 |ddm|= 5.53e-14 + CPU time for cycle= 175 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.04399e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473768 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473768 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224965 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242787 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649083 +cycle= 176 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 1.6e-13 |ddm|= 7.77e-14 + CPU time for cycle= 176 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=1.32936e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473777 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473777 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224966 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242794 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649076 +cycle= 177 E= -74.8130956203613 delta_E= 1.42e-14 |g|= 7.19e-14 |ddm|= 5.57e-14 + CPU time for cycle= 177 0.07 sec, wall time 0.16 sec +diis-norm(errvec)=8.62988e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947433 LUMO = 0.16549022224279 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620104 Ecoul = 28.41832594164906 +cycle= 178 E= -74.8130956203613 delta_E= 0 |g|= 9.33e-14 |ddm|= 7.84e-14 + CPU time for cycle= 178 0.07 sec, wall time 0.13 sec +diis-norm(errvec)=2.09571e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979591 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979591 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242795 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649083 +cycle= 179 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 1.01e-13 |ddm|= 8.14e-14 + CPU time for cycle= 179 0.07 sec, wall time 0.14 sec +diis-norm(errvec)=1.96359e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242793 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649094 +cycle= 180 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 6.2e-14 |ddm|= 5.35e-14 + CPU time for cycle= 180 0.07 sec, wall time 0.10 sec +diis-norm(errvec)=9.05539e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473774 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473774 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242795 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201048 Ecoul = 28.41832594164908 +cycle= 181 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 7.49e-14 |ddm|= 5.77e-14 + CPU time for cycle= 181 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.01937e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979586 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979586 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242784 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164908 +cycle= 182 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 9.24e-14 |ddm|= 7.42e-14 + CPU time for cycle= 182 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=9.4553e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473753 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473753 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242781 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.41832594164905 +cycle= 183 E= -74.8130956203614 delta_E= 0 |g|= 7.75e-14 |ddm|= 4.64e-14 + CPU time for cycle= 183 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.10704e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.16549022224278 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.41832594164908 +cycle= 184 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 8.17e-14 |ddm|= 1.11e-14 + CPU time for cycle= 184 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.18758e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979586 LUMO (Ag) = 0.152539409473779 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473779 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979586 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242796 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753071 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201042 Ecoul = 28.418325941649044 +cycle= 185 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 7e-14 |ddm|= 6.52e-14 + CPU time for cycle= 185 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.12357e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224965 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242785 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.41832594164906 +cycle= 186 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 7.3e-14 |ddm|= 4.64e-14 + CPU time for cycle= 186 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.67246e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.16549022224278 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201035 Ecoul = 28.41832594164903 +cycle= 187 E= -74.8130956203613 delta_E= 2.84e-14 |g|= 9.8e-14 |ddm|= 5.2e-14 + CPU time for cycle= 187 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.5637e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473756 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473756 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242773 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.41832594164911 +cycle= 188 E= -74.8130956203614 delta_E= -7.11e-14 |g|= 1.03e-13 |ddm|= 4.26e-14 + CPU time for cycle= 188 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.0797e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979586 LUMO (Ag) = 0.15253940947376 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.15253940947376 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224965 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979586 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947434 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075307 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649087 +cycle= 189 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 8.3e-14 |ddm|= 5.73e-14 + CPU time for cycle= 189 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.60885e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979586 LUMO (Ag) = 0.152539409473758 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473758 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224964 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979586 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242782 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232637 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649055 +cycle= 190 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 7.3e-14 |ddm|= 1.87e-14 + CPU time for cycle= 190 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.04032e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473768 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473768 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.16549022224279 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201038 Ecoul = 28.418325941649044 +cycle= 191 E= -74.8130956203613 delta_E= 1.42e-14 |g|= 1.41e-13 |ddm|= 7.51e-14 + CPU time for cycle= 191 0.07 sec, wall time 0.03 sec +diis-norm(errvec)=9.65653e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242776 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.418325941649087 +cycle= 192 E= -74.8130956203614 delta_E= -9.95e-14 |g|= 6.22e-14 |ddm|= 2.85e-14 + CPU time for cycle= 192 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.46573e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473774 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.152539409473774 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242781 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649073 +cycle= 193 E= -74.8130956203614 delta_E= 7.11e-14 |g|= 1.07e-13 |ddm|= 3.04e-14 + CPU time for cycle= 193 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=8.45313e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473781 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473781 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242784 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620104 Ecoul = 28.418325941649044 +cycle= 194 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 9.57e-14 |ddm|= 2.01e-14 + CPU time for cycle= 194 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.08007e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242786 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164906 +cycle= 195 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 6.81e-14 |ddm|= 8.29e-14 + CPU time for cycle= 195 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=8.61727e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.15253940947376 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.15253940947376 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242789 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753071 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.418325941649094 +cycle= 196 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 7.7e-14 |ddm|= 2.21e-14 + CPU time for cycle= 196 0.23 sec, wall time 0.07 sec +diis-norm(errvec)=8.56249e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242785 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.418325941649105 +cycle= 197 E= -74.8130956203614 delta_E= 0 |g|= 1.19e-13 |ddm|= 3.67e-14 + CPU time for cycle= 197 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.72122e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224964 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242785 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.418325941649076 +cycle= 198 E= -74.8130956203615 delta_E= -2.84e-14 |g|= 8.52e-14 |ddm|= 6.71e-14 + CPU time for cycle= 198 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.09535e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242794 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201048 Ecoul = 28.41832594164908 +cycle= 199 E= -74.8130956203614 delta_E= 5.68e-14 |g|= 9.18e-14 |ddm|= 1.02e-13 + CPU time for cycle= 199 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.27157e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473774 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473774 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201058 Ecoul = 28.418325941649112 +cycle= 200 E= -74.8130956203615 delta_E= -7.11e-14 |g|= 1.18e-13 |ddm|= 1.47e-14 + CPU time for cycle= 200 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=2.02428e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473755 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473755 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.16549022224279 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232644 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649073 +cycle= 201 E= -74.8130956203614 delta_E= 9.95e-14 |g|= 7.06e-14 |ddm|= 3.2e-14 + CPU time for cycle= 201 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=9.1755e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979586 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979586 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242789 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164908 +cycle= 202 E= -74.8130956203614 delta_E= 0 |g|= 7.61e-14 |ddm|= 7.89e-14 + CPU time for cycle= 202 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.02968e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242793 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649094 +cycle= 203 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 1.06e-13 |ddm|= 7.73e-14 + CPU time for cycle= 203 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=9.95219e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473757 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473757 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242783 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.418325941649126 +cycle= 204 E= -74.8130956203614 delta_E= -8.53e-14 |g|= 8.89e-14 |ddm|= 6.42e-14 + CPU time for cycle= 204 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.41789e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979586 LUMO (Ag) = 0.152539409473777 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.152539409473777 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979586 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242809 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.4183259416491 +cycle= 205 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 6.46e-14 |ddm|= 5.44e-14 + CPU time for cycle= 205 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.08999e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473771 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473771 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242803 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649073 +cycle= 206 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 1.03e-13 |ddm|= 9.19e-14 + CPU time for cycle= 206 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.58511e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979584 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979584 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.1654902222428 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201035 Ecoul = 28.41832594164906 +cycle= 207 E= -74.8130956203613 delta_E= 7.11e-14 |g|= 6.2e-14 |ddm|= 6.51e-14 + CPU time for cycle= 207 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=8.33136e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979586 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979586 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242794 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649066 +cycle= 208 E= -74.8130956203613 delta_E= -4.26e-14 |g|= 1.38e-13 |ddm|= 3.75e-14 + CPU time for cycle= 208 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.43637e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979592 LUMO (Ag) = 0.152539409473773 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473773 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224965 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979592 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947439 LUMO = 0.165490222242798 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649126 +cycle= 209 E= -74.8130956203613 delta_E= 0 |g|= 1.38e-13 |ddm|= 2.7e-14 + CPU time for cycle= 209 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.54081e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.15253940947378 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.15253940947378 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242784 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649087 +cycle= 210 E= -74.8130956203613 delta_E= 1.42e-14 |g|= 5.47e-14 |ddm|= 6.44e-14 + CPU time for cycle= 210 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.06847e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242814 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649098 +cycle= 211 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 8.94e-14 |ddm|= 6.93e-14 + CPU time for cycle= 211 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.38791e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.15253940947376 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.15253940947376 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242787 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232637 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649087 +cycle= 212 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 9.76e-14 |ddm|= 3.09e-14 + CPU time for cycle= 212 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.53849e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242796 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.4183259416491 +cycle= 213 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 1.03e-13 |ddm|= 4.26e-14 + CPU time for cycle= 213 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.14362e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979592 LUMO (Ag) = 0.152539409473768 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473768 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641106 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979592 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201051 Ecoul = 28.418325941649137 +cycle= 214 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 7.05e-14 |ddm|= 7.37e-14 + CPU time for cycle= 214 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=8.8291e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473783 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473783 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242801 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.4183259416491 +cycle= 215 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 5.43e-14 |ddm|= 2.78e-14 + CPU time for cycle= 215 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=8.11891e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473775 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473775 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224955 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947434 LUMO = 0.165490222242787 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649062 +cycle= 216 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 1.03e-13 |ddm|= 1.03e-13 + CPU time for cycle= 216 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=9.70638e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224955 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232637 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201033 Ecoul = 28.418325941649 +cycle= 217 E= -74.8130956203613 delta_E= 8.53e-14 |g|= 7.74e-14 |ddm|= 1.58e-13 + CPU time for cycle= 217 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.43672e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473772 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473772 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947434 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201038 Ecoul = 28.418325941649066 +cycle= 218 E= -74.8130956203613 delta_E= 1.42e-14 |g|= 8.54e-14 |ddm|= 2.11e-14 + CPU time for cycle= 218 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.15202e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242785 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753071 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649062 +cycle= 219 E= -74.8130956203614 delta_E= -7.11e-14 |g|= 6.73e-14 |ddm|= 8.44e-15 + CPU time for cycle= 219 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=9.93408e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473756 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473756 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242793 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649094 +cycle= 220 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 8.62e-14 |ddm|= 1.94e-14 + CPU time for cycle= 220 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.50541e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979592 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979592 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242788 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753071 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649055 +cycle= 221 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 5.01e-14 |ddm|= 7.07e-14 + CPU time for cycle= 221 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.54388e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242787 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649076 +cycle= 222 E= -74.8130956203613 delta_E= 4.26e-14 |g|= 6.69e-14 |ddm|= 2.43e-14 + CPU time for cycle= 222 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=9.22894e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473763 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242803 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.41832594164908 +cycle= 223 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 8.8e-14 |ddm|= 1.27e-14 + CPU time for cycle= 223 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.86746e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.15253940947376 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.15253940947376 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224956 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242795 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620104 Ecoul = 28.41832594164907 +cycle= 224 E= -74.8130956203613 delta_E= 7.11e-14 |g|= 1.12e-13 |ddm|= 2.89e-14 + CPU time for cycle= 224 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.64076e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557547 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242794 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649087 +cycle= 225 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 1.35e-13 |ddm|= 1.09e-13 + CPU time for cycle= 225 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.23138e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947434 LUMO = 0.165490222242795 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649073 +cycle= 226 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 8.21e-14 |ddm|= 1.26e-13 + CPU time for cycle= 226 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.21058e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242795 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620104 Ecoul = 28.418325941649037 +cycle= 227 E= -74.8130956203614 delta_E= 0 |g|= 5.89e-14 |ddm|= 1.82e-14 + CPU time for cycle= 227 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.34058e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473757 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473757 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242792 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649066 +cycle= 228 E= -74.8130956203614 delta_E= 0 |g|= 1.28e-13 |ddm|= 4.07e-14 + CPU time for cycle= 228 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.82424e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473769 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242785 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.41832594164906 +cycle= 229 E= -74.8130956203614 delta_E= -4.26e-14 |g|= 5.95e-14 |ddm|= 1.54e-14 + CPU time for cycle= 229 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.55024e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473758 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473758 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.41832594164908 +cycle= 230 E= -74.8130956203613 delta_E= 7.11e-14 |g|= 1.08e-13 |ddm|= 6.66e-14 + CPU time for cycle= 230 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.31408e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473756 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473756 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224964 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947434 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649048 +cycle= 231 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 6.33e-14 |ddm|= 1.03e-13 + CPU time for cycle= 231 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.42749e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979591 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979591 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242788 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753071 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164908 +cycle= 232 E= -74.8130956203614 delta_E= 0 |g|= 7.08e-14 |ddm|= 7.8e-14 + CPU time for cycle= 232 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.08875e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224965 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242807 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075307 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649105 +cycle= 233 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 6.94e-14 |ddm|= 4.15e-14 + CPU time for cycle= 233 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.37211e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224965 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224957 LUMO = 0.153068419641102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947438 LUMO = 0.165490222242788 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649087 +cycle= 234 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 7.13e-14 |ddm|= 1.87e-14 + CPU time for cycle= 234 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.34703e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224964 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201052 Ecoul = 28.418325941649115 +cycle= 235 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 8.45e-14 |ddm|= 6.57e-14 + CPU time for cycle= 235 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.40979e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242786 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164908 +cycle= 236 E= -74.8130956203614 delta_E= 4.26e-14 |g|= 6.66e-14 |ddm|= 9.15e-14 + CPU time for cycle= 236 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=7.39852e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473753 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473753 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242788 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201038 Ecoul = 28.418325941649066 +cycle= 237 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 9.07e-14 |ddm|= 2.71e-14 + CPU time for cycle= 237 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=8.81084e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242793 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649073 +cycle= 238 E= -74.8130956203614 delta_E= -8.53e-14 |g|= 1.06e-13 |ddm|= 5.8e-14 + CPU time for cycle= 238 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.63315e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.152539409473762 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473762 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242788 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201048 Ecoul = 28.418325941649087 +cycle= 239 E= -74.8130956203614 delta_E= 0 |g|= 7.37e-14 |ddm|= 9.3e-14 + CPU time for cycle= 239 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.09516e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979586 LUMO (Ag) = 0.152539409473763 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473763 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979586 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242785 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649094 +cycle= 240 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 6.09e-14 |ddm|= 1.67e-14 + CPU time for cycle= 240 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=9.772e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.16549022224279 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649066 +cycle= 241 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 7.87e-14 |ddm|= 6.08e-14 + CPU time for cycle= 241 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=9.25465e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979585 LUMO (Ag) = 0.152539409473773 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473773 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979585 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201042 Ecoul = 28.418325941649083 +cycle= 242 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 6.99e-14 |ddm|= 7.82e-14 + CPU time for cycle= 242 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=7.99681e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473761 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473761 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947434 LUMO = 0.165490222242793 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649094 +cycle= 243 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 1.14e-13 |ddm|= 2.7e-14 + CPU time for cycle= 243 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.94081e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242787 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.52184862075307 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649087 +cycle= 244 E= -74.8130956203614 delta_E= 1.42e-14 |g|= 5.28e-14 |ddm|= 6.58e-14 + CPU time for cycle= 244 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.03536e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242793 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649083 +cycle= 245 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 1.05e-13 |ddm|= 3.71e-14 + CPU time for cycle= 245 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=8.47306e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.15253940947376 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.15253940947376 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242786 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649066 +cycle= 246 E= -74.8130956203613 delta_E= 7.11e-14 |g|= 7.1e-14 |ddm|= 2.66e-14 + CPU time for cycle= 246 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=8.47003e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473771 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473771 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649066 +cycle= 247 E= -74.8130956203613 delta_E= 0 |g|= 6.07e-14 |ddm|= 2.71e-14 + CPU time for cycle= 247 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=7.6683e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947434 LUMO = 0.165490222242794 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201048 Ecoul = 28.418325941649094 +cycle= 248 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 4.5e-14 |ddm|= 6.51e-14 + CPU time for cycle= 248 0.07 sec, wall time 0.05 sec +diis-norm(errvec)=8.30371e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242781 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201038 Ecoul = 28.41832594164906 +cycle= 249 E= -74.8130956203613 delta_E= 7.11e-14 |g|= 4.99e-14 |ddm|= 5.66e-14 + CPU time for cycle= 249 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.28837e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242784 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.418325941649115 +cycle= 250 E= -74.8130956203614 delta_E= -5.68e-14 |g|= 7.65e-14 |ddm|= 2.2e-14 + CPU time for cycle= 250 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.62784e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.15253940947376 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.15253940947376 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242783 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620104 Ecoul = 28.41832594164907 +cycle= 251 E= -74.8130956203613 delta_E= 5.68e-14 |g|= 1.12e-13 |ddm|= 5.34e-15 + CPU time for cycle= 251 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.43501e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557548 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242789 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164905 +cycle= 252 E= -74.8130956203614 delta_E= -7.11e-14 |g|= 8.24e-14 |ddm|= 5.15e-14 + CPU time for cycle= 252 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.00238e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979591 LUMO (Ag) = 0.152539409473766 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473766 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979591 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242771 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753076 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.41832594164906 +cycle= 253 E= -74.8130956203614 delta_E= 4.26e-14 |g|= 5.53e-14 |ddm|= 7.44e-15 + CPU time for cycle= 253 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=7.00576e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473756 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473756 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224958 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242802 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.41832594164908 +cycle= 254 E= -74.8130956203614 delta_E= -1.42e-14 |g|= 6.48e-14 |ddm|= 2.2e-14 + CPU time for cycle= 254 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=8.96083e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979591 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979591 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242786 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649066 +cycle= 255 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 5.94e-14 |ddm|= 3.23e-14 + CPU time for cycle= 255 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.10431e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979591 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979591 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.4183259416491 +cycle= 256 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 1.19e-13 |ddm|= 5.77e-14 + CPU time for cycle= 256 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=2.07748e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473755 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473755 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242797 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232638 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.418325941649066 +cycle= 257 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 7.52e-14 |ddm|= 4.13e-14 + CPU time for cycle= 257 0.07 sec, wall time 0.02 sec +diis-norm(errvec)=1.79603e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.152539409473757 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473757 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242787 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753071 LUMO = 0.166901689232642 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201048 Ecoul = 28.41832594164908 +cycle= 258 E= -74.8130956203614 delta_E= 0 |g|= 7.13e-14 |ddm|= 8.26e-14 + CPU time for cycle= 258 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=1.07867e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473771 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473771 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224964 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641102 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242794 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.2314215620105 Ecoul = 28.4183259416491 +cycle= 259 E= -74.8130956203614 delta_E= 0 |g|= 8.89e-14 |ddm|= 1.07e-13 + CPU time for cycle= 259 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.39162e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473765 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473765 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242791 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753075 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201045 Ecoul = 28.418325941649094 +cycle= 260 E= -74.8130956203614 delta_E= 2.84e-14 |g|= 6.48e-14 |ddm|= 9.73e-14 + CPU time for cycle= 260 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=7.00365e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473772 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4195944955755 LUMO = 0.152539409473772 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224964 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.165490222242786 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201045 Ecoul = 28.418325941649066 +cycle= 261 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 9.25e-14 |ddm|= 2.95e-14 + CPU time for cycle= 261 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=8.63758e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979589 LUMO (Ag) = 0.152539409473764 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473764 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979589 LUMO = 0.162645631860425 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.165490222242798 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201042 Ecoul = 28.418325941649076 +cycle= 262 E= -74.8130956203614 delta_E= 4.26e-14 |g|= 9.62e-14 |ddm|= 9.33e-15 + CPU time for cycle= 262 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.59741e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473768 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557551 LUMO = 0.152539409473768 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.16549022224278 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.16690168923264 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649066 +cycle= 263 E= -74.8130956203613 delta_E= 1.42e-14 |g|= 9.03e-14 |ddm|= 6.83e-14 + CPU time for cycle= 263 0.06 sec, wall time 0.02 sec +diis-norm(errvec)=1.07978e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61183200497959 LUMO (Ag) = 0.152539409473767 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473767 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224963 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224961 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.61183200497959 LUMO = 0.162645631860424 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947437 LUMO = 0.16549022224278 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753073 LUMO = 0.166901689232639 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201041 Ecoul = 28.418325941649044 +cycle= 264 E= -74.8130956203614 delta_E= -2.84e-14 |g|= 9.36e-14 |ddm|= 1.49e-14 + CPU time for cycle= 264 0.06 sec, wall time 0.01 sec +diis-norm(errvec)=7.32726e-14 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611832004979588 LUMO (Ag) = 0.152539409473772 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557549 LUMO = 0.152539409473772 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224962 LUMO = 0.153068419641104 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979588 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947435 LUMO = 0.165490222242792 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753074 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201044 Ecoul = 28.418325941649076 +cycle= 265 E= -74.8130956203614 delta_E= 0 |g|= 9.99e-14 |ddm|= 8.44e-15 + CPU time for cycle= 265 0.06 sec, wall time 0.01 sec +alpha HOMO (B3u) = -0.611832004979587 LUMO (Ag) = 0.15253940947377 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41959449557552 LUMO = 0.15253940947377 + mo_energy = [-20.71024273 -1.4195945 0.15253941 0.62282626 0.64659761 + 1.07327067 2.03821602 2.10394481 5.09807449 6.82567843 + 6.9151467 27.95518026 43.76378066 43.81936715 148.2534267 ] +alpha-B1g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B2g nocc = 0 + mo_energy = [ 0.64056728 2.08672112 6.89187679 43.80538298] +alpha-B3g nocc = 0 + mo_energy = [ 0.62282626 2.03821602 6.82567843 43.76378066] +alpha-Au nocc = 0 + mo_energy = [2.01846943 6.37899779] +alpha-B1u nocc = 1 HOMO = -0.711030297224959 LUMO = 0.153068419641105 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B2u nocc = 1 HOMO = -0.71103029722496 LUMO = 0.153068419641103 + mo_energy = [ -0.7110303 0.15306842 0.86489679 1.99504909 2.03282376 + 3.92702756 6.33256773 6.40733503 25.8761275 138.11304269] +alpha-B3u nocc = 1 HOMO = -0.611832004979587 LUMO = 0.162645631860423 + mo_energy = [ -0.611832 0.16264563 0.90840276 2.01846943 2.03766996 + 4.00266241 6.37899779 6.41687122 25.9319257 138.1383733 ] +beta-Ag nocc = 2 HOMO = -1.07717756947436 LUMO = 0.1654902222428 + mo_energy = [-20.63201367 -1.07717757 0.16549022 0.65591276 0.65747954 + 1.136977 2.164934 2.19089326 5.1949534 7.00279082 + 7.01554683 28.00939134 43.84042966 43.85707947 148.26818992] +beta-B1g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B2g nocc = 0 + mo_energy = [ 0.65595575 2.17065532 7.00575008 43.85289858] +beta-B3g nocc = 0 + mo_energy = [ 0.65747954 2.19089326 7.01554683 43.84042966] +beta-Au nocc = 0 + mo_energy = [2.04301858 6.45581973] +beta-B1u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B2u nocc = 0 + mo_energy = [6.48495584e-02 2.27015312e-01 1.01633898e+00 2.03331558e+00 + 2.04878732e+00 4.09782791e+00 6.44150966e+00 6.46432664e+00 + 2.59578334e+01 1.38131882e+02] +beta-B3u nocc = 1 HOMO = -0.521848620753072 LUMO = 0.166901689232641 + mo_energy = [ -0.52184862 0.16690169 0.93689893 2.04301858 2.05069341 + 4.05004717 6.45581973 6.46714839 25.960066 138.14656569] +multiplicity = 2.0092706 2S+1 = 3.006174 +E1 = -103.23142156201047 Ecoul = 28.41832594164908 +Extra cycle E= -74.8130956203614 delta_E= -2.84e-14 |g|= 9.34e-14 |ddm|= 8.44e-15 + CPU time for scf_cycle 17.74 sec, wall time 17.76 sec + CPU time for SCF 17.76 sec, wall time 17.83 sec +converged SCF energy = -74.8130956203614 = 2.0092706 2S+1 = 3.006174 diff --git a/O/NR/PySCF-MRCC/AE/aCV4Z/CCSDTQP/mrcc.out b/O/NR/PySCF-MRCC/AE/aCV4Z/CCSDTQP/mrcc.out new file mode 100644 index 0000000..38e16ad --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV4Z/CCSDTQP/mrcc.out @@ -0,0 +1,408 @@ +Starting run at: Thu Jul 31 00:13:28 EDT 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Version: 25.1.1 + + ************************ 2025-07-31 00:13:29 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVQZ-EMSL +iface=cfour +uncontract=off +calc=CCSDTQP +ccprog=mrcc +mem=1175GB +core=corr +itol=18 +scftol=13 +cctol=5 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=1 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvqz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=ccsdtqp + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=5 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1175gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=1 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + ispstart= + ispend= + + ************************ 2025-07-31 00:13:30 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 80 + Number of diagrams in T^5 equations: 99 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.9816E+14 + Probable CPU time per iteration step (hours): 7981.62 + Required memory (Mbytes): 528160.9 + Number of intermediates: 141 + Number of intermediates to be stored: 56 + Length of intermediate file (Mbytes): 9358.0 + + ************************ 2025-07-31 00:13:32 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 5 ) calculation + + + Allocation of 1203200.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 160 + Number of 2 -fold excitations: 31675 + Number of 3 -fold excitations: 3491644 + Number of 4 -fold excitations: 199604301 + Number of 5 -fold excitations: 6016578096 + Total number of configurations: 6219705877 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 5911.6 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1114053.5818 1114053.5818 + Integer: 58519.3302 + Total: 1172572.9120 1172572.9120 + + + ************************ 2025-07-31 00:37:39 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQP calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 1114053.6 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 160 + Number of 2-fold excitations: 31675 + Number of 3-fold excitations: 3491644 + Number of 4-fold excitations: 199604301 + Number of 5-fold excitations: 6016578096 + Total number of determinants: 6219705877 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 5911.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.634409649005 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00148389 + CPU time [min]: 8038.329 Wall time [min]: 2089.178 + + Iteration 1 CC energy: -75.05617375 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00046858 + CPU time [min]: 17484.200 Wall time [min]: 7468.851 + + Iteration 2 CC energy: -75.05617126 Energy decrease: 0.00000249 + ====================================================================== diff --git a/O/NR/PySCF-MRCC/AE/aCV4Z/CCSDTQpP/out.mrcc b/O/NR/PySCF-MRCC/AE/aCV4Z/CCSDTQpP/out.mrcc new file mode 100644 index 0000000..0ae645c --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV4Z/CCSDTQpP/out.mrcc @@ -0,0 +1,1442 @@ +Starting run at: Sun Feb 16 13:10:29 EST 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-02-16 13:10:30 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCVQZ-EMSL +iface=cfour +uncontract=off +calc=CC(5) +ccprog=mrcc +mem=1950GB +core=corr +itol=18 +scftol=13 +cctol=5 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acvqz-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(5) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=5 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1950gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-02-16 13:10:32 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 80 + Number of diagrams in T^5 equations: 99 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.9816E+14 + Probable CPU time per iteration step (hours): 7981.62 + Required memory (Mbytes): 528160.9 + Number of intermediates: 141 + Number of intermediates to be stored: 56 + Length of intermediate file (Mbytes): 9358.0 + + ************************ 2025-02-16 13:10:33 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 5 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 160 + Number of 2 -fold excitations: 31675 + Number of 3 -fold excitations: 3491644 + Number of 4 -fold excitations: 199604301 + Number of 5 -fold excitations: 6016578096 + Total number of configurations: 6219705877 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 5911.6 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1114053.5818 1114053.5818 + Integer: 58519.3302 + Total: 1172572.9120 1172572.9120 + + + ************************ 2025-02-16 13:35:30 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 3.3242E+09 + Probable CPU time per iteration step (hours): 0.03 + Required memory (Mbytes): 15915.1 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 267.9 + + ************************ 2025-02-16 13:35:33 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 160 + Number of 2 -fold excitations: 31675 + Total number of configurations: 31836 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 204.6 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 24294 + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 1098477 + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 2142354 + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 226519 + Number of 3 -fold excitations: 3491644 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 186.0517 1140.3607 + Integer: 5.6122 + Total: 191.6638 1145.9729 + + + ************************ 2025-02-16 13:35:33 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 1140.4 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 160 + Number of 2-fold excitations: 31675 + Total number of determinants: 31836 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 204.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.634409649005 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 3.12932120 + CPU time [min]: 1.199 Wall time [min]: 0.690 + + Iteration 1 CC energy: -74.96951975 Energy decrease: 0.33511010 + ====================================================================== + Norm of residual vector: 0.44570178 + CPU time [min]: 1.773 Wall time [min]: 0.807 + + Iteration 2 CC energy: -75.03061129 Energy decrease: 0.06109154 + ====================================================================== + Norm of residual vector: 0.13617950 + CPU time [min]: 2.319 Wall time [min]: 0.923 + + Iteration 3 CC energy: -75.05455874 Energy decrease: 0.02394745 + ====================================================================== + Norm of residual vector: 0.03673153 + CPU time [min]: 2.799 Wall time [min]: 1.041 + + Iteration 4 CC energy: -75.04618947 Energy decrease: 0.00836927 + ====================================================================== + Norm of residual vector: 0.01588309 + CPU time [min]: 3.249 Wall time [min]: 1.159 + + Iteration 5 CC energy: -75.05121848 Energy decrease: 0.00502902 + ====================================================================== + Norm of residual vector: 0.00608619 + CPU time [min]: 3.723 Wall time [min]: 1.277 + + Iteration 6 CC energy: -75.05151126 Energy decrease: 0.00029278 + ====================================================================== + Norm of residual vector: 0.00224527 + CPU time [min]: 4.197 Wall time [min]: 1.453 + + Iteration 7 CC energy: -75.05122529 Energy decrease: 0.00028597 + ====================================================================== + Norm of residual vector: 0.00079154 + CPU time [min]: 4.679 Wall time [min]: 1.579 + + Iteration 8 CC energy: -75.05134212 Energy decrease: 0.00011684 + ====================================================================== + Norm of residual vector: 0.00029290 + CPU time [min]: 5.199 Wall time [min]: 1.699 + + Iteration 9 CC energy: -75.05132383 Energy decrease: 0.00001830 + ====================================================================== + Norm of residual vector: 0.00008231 + CPU time [min]: 5.816 Wall time [min]: 1.873 + + Iteration 10 CC energy: -75.05131946 Energy decrease: 0.00000437 + ====================================================================== + Norm of residual vector: 0.00002661 + CPU time [min]: 6.403 Wall time [min]: 1.989 + + Iteration 11 CC energy: -75.05132158 Energy decrease: 0.00000212 + ====================================================================== + Norm of residual vector: 0.00000662 + CPU time [min]: 7.007 Wall time [min]: 2.142 + + Iteration 12 CC energy: -75.05132199 Energy decrease: 0.00000041 + ====================================================================== + + Iteration has converged in 12 steps. + + Final results: + Total CCSD energy [au]: -75.051321992056 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 24294 + CPU time [min]: 7.089 Wall time [min]: 2.150 + ====================================================================== + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 1098477 + CPU time [min]: 7.457 Wall time [min]: 2.181 + ====================================================================== + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 2142354 + CPU time [min]: 7.978 Wall time [min]: 2.232 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 226519 + CPU time [min]: 8.098 Wall time [min]: 2.243 + ====================================================================== + Number of 3-fold excitations: 3491644 + + + CPU time [min]: 8.099 Wall time [min]: 2.243 + + Total CCSD[T] energy [au]: -75.056432595404 + Total CCSD(T) energy [au]: -75.053445099429 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.023148 2b -> 14b + 0.011050 2b -> 18b + -0.032325 2b -> 26b + 0.012675 2b -> 30b + -0.015768 2b -> 51b + -0.739466 3b -> 6b + -0.262009 3b -> 15b + -0.059448 3b -> 31b + -0.010688 2a -> 26a + 0.023277 2a -> 30a + 0.015293 2a -> 55a + 0.015771 3a -> 6a + 0.011423 3a -> 23a + 0.012161 3a -> 48a + -0.010900 4a -> 16a + -0.011226 4a -> 32a + -0.022499 5a -> 9a + -0.035979 5a -> 17a + 0.011989 5a -> 25a + -0.015804 5a -> 33a + 0.013154 5a -> 50a + -0.012213 2b 3b -> 5b 13b + -0.014154 2b 3b -> 15b 18b + -0.011996 2b 3b -> 4b 27b + 0.011561 2b 3b -> 7b 27b + -0.017628 2b 3b -> 5b 29b + 0.013281 2a 2b -> 18a 18b + 0.013296 3a 3b -> 18a 18b + -0.017707 3a 3b -> 26a 30b + -0.010512 3a 3b -> 51a 55b + -0.017795 3a 3b -> 29a 29b + -0.010495 3a 3b -> 54a 54b + -0.017767 3a 3b -> 27a 27b + -0.010518 3a 3b -> 52a 52b + -0.014309 3a 3b -> 6a 6b + -0.024426 3a 3b -> 15a 6b + -0.010244 3a 3b -> 31a 6b + -0.024700 3a 3b -> 6a 15b + -0.047485 3a 3b -> 15a 15b + -0.025520 3a 3b -> 31a 15b + -0.011184 3a 3b -> 6a 31b + -0.026347 3a 3b -> 15a 31b + -0.025299 3a 3b -> 31a 31b + 0.014517 2a 2b -> 17a 5b + 0.010955 3a 3b -> 17a 5b + -0.012560 5a 3b -> 30a 29b + -0.012383 5a 3b -> 28a 27b + -0.012330 5a 3b -> 29a 30b + 0.015348 5a 3b -> 6a 5b + 0.017776 5a 3b -> 15a 5b + -0.018300 5a 3b -> 17a 6b + -0.016121 5a 3b -> 9a 15b + -0.034167 5a 3b -> 17a 15b + -0.020191 5a 3b -> 33a 15b + -0.018848 5a 3b -> 17a 31b + -0.018268 5a 3b -> 33a 31b + -0.012347 4a 3b -> 28a 29b + 0.010441 4a 3b -> 15a 4b + -0.011530 4a 3b -> 15a 7b + -0.010853 4a 3b -> 15a 16b + -0.018034 4a 3b -> 16a 6b + -0.016535 4a 3b -> 7a 15b + -0.033855 4a 3b -> 16a 15b + -0.019837 4a 3b -> 32a 15b + -0.018854 4a 3b -> 16a 31b + -0.018115 4a 3b -> 32a 31b + -0.012282 2a 3b -> 18a 6b + -0.015903 2a 3b -> 8a 15b + -0.025952 2a 3b -> 18a 15b + -0.013050 2a 3b -> 43a 15b + -0.017205 2a 3b -> 18a 31b + -0.014690 2a 3b -> 43a 31b + -0.014977 2a 3b -> 29a 5b + -0.010772 2a 3b -> 54a 5b + -0.013082 3a 2b -> 13a 5b + -0.026093 3a 2b -> 29a 5b + -0.016508 3a 2b -> 54a 5b + -0.010399 2a 3b -> 27a 4b + -0.017724 3a 2b -> 27a 4b + -0.010396 3a 2b -> 52a 4b + 0.017068 3a 2b -> 27a 7b + 0.010706 3a 2b -> 52a 7b + 0.010201 3a 2b -> 27a 16b + 0.010644 2a 3b -> 15a 18b + 0.016641 3a 2b -> 15a 18b + 0.012458 3a 2b -> 31a 18b + -0.010974 3a 2b -> 31a 43b + 0.017841 4a 2b -> 26a 4b + 0.010891 4a 2b -> 30a 4b + 0.010416 4a 2b -> 51a 4b + -0.017190 4a 2b -> 26a 7b + -0.010502 4a 2b -> 30a 7b + -0.010713 4a 2b -> 51a 7b + -0.010558 4a 2b -> 18a 16b + -0.010343 4a 2b -> 26a 16b + -0.013455 4a 2b -> 12a 5b + -0.026921 4a 2b -> 28a 5b + -0.016899 4a 2b -> 53a 5b + 0.016256 4a 2b -> 16a 18b + 0.012531 4a 2b -> 32a 18b + -0.011017 4a 2b -> 32a 43b + 0.011465 5a 2b -> 8a 5b + -0.015509 5a 2b -> 14a 5b + 0.013283 5a 2b -> 18a 5b + -0.030694 5a 2b -> 30a 5b + -0.019543 5a 2b -> 55a 5b + -0.018353 5a 2b -> 28a 4b + -0.010769 5a 2b -> 53a 4b + 0.017668 5a 2b -> 28a 7b + 0.011061 5a 2b -> 53a 7b + 0.010603 5a 2b -> 28a 16b + 0.016387 5a 2b -> 17a 18b + 0.012716 5a 2b -> 33a 18b + -0.011145 5a 2b -> 33a 43b + -0.015837 4a 5a -> 16a 17a + -0.011597 4a 5a -> 28a 30a + 0.011256 4a 5a -> 17a 32a + -0.011453 4a 5a -> 16a 33a + -0.011578 4a 5a -> 32a 33a + -0.015733 3a 5a -> 15a 17a + -0.011895 3a 5a -> 29a 30a + 0.010683 3a 5a -> 17a 31a + -0.011410 3a 5a -> 15a 33a + -0.011178 3a 5a -> 31a 33a + -0.015593 3a 4a -> 15a 16a + -0.013926 3a 4a -> 26a 27a + 0.010684 3a 4a -> 16a 31a + -0.011212 3a 4a -> 15a 32a + -0.011067 3a 4a -> 31a 32a + + ************************ 2025-02-16 13:37:48 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 9.2566E+11 + Probable CPU time per iteration step (hours): 9.26 + Required memory (Mbytes): 15915.1 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 296.6 + + ************************ 2025-02-16 13:37:49 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 160 + Number of 2 -fold excitations: 31675 + Number of 3 -fold excitations: 3491644 + Total number of configurations: 3523480 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 226.3 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 12548924 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 111870741 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 72313796 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 2870840 + Number of 4 -fold excitations: 199604301 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 786.9577 1077.3178 + Integer: 98.6193 + Total: 885.5770 1175.9371 + + + ************************ 2025-02-16 13:37:54 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 1077.3 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 160 + Number of 2-fold excitations: 31675 + Number of 3-fold excitations: 3491644 + Total number of determinants: 3523480 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 226.3 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.634409649005 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.32558720 + CPU time [min]: 4.773 Wall time [min]: 1.156 + + Iteration 1 CC energy: -75.05132195 Energy decrease: 0.00000004 + ====================================================================== + Norm of residual vector: 0.04108186 + CPU time [min]: 8.590 Wall time [min]: 1.605 + + Iteration 2 CC energy: -75.05512140 Energy decrease: 0.00379945 + ====================================================================== + Norm of residual vector: 0.01494068 + CPU time [min]: 12.529 Wall time [min]: 2.115 + + Iteration 3 CC energy: -75.05552002 Energy decrease: 0.00039863 + ====================================================================== + Norm of residual vector: 0.00471056 + CPU time [min]: 16.150 Wall time [min]: 2.672 + + Iteration 4 CC energy: -75.05586323 Energy decrease: 0.00034321 + ====================================================================== + Norm of residual vector: 0.00258907 + CPU time [min]: 20.107 Wall time [min]: 3.175 + + Iteration 5 CC energy: -75.05593607 Energy decrease: 0.00007284 + ====================================================================== + Norm of residual vector: 0.00114846 + CPU time [min]: 24.003 Wall time [min]: 3.654 + + Iteration 6 CC energy: -75.05599368 Energy decrease: 0.00005761 + ====================================================================== + Norm of residual vector: 0.00058593 + CPU time [min]: 27.916 Wall time [min]: 4.165 + + Iteration 7 CC energy: -75.05601163 Energy decrease: 0.00001795 + ====================================================================== + Norm of residual vector: 0.00026151 + CPU time [min]: 31.944 Wall time [min]: 4.646 + + Iteration 8 CC energy: -75.05601203 Energy decrease: 0.00000040 + ====================================================================== + Norm of residual vector: 0.00010787 + CPU time [min]: 36.029 Wall time [min]: 5.094 + + Iteration 9 CC energy: -75.05600695 Energy decrease: 0.00000508 + ====================================================================== + Norm of residual vector: 0.00003949 + CPU time [min]: 40.199 Wall time [min]: 5.594 + + Iteration 10 CC energy: -75.05600630 Energy decrease: 0.00000066 + ====================================================================== + Norm of residual vector: 0.00001449 + CPU time [min]: 44.254 Wall time [min]: 6.123 + + Iteration 11 CC energy: -75.05600627 Energy decrease: 0.00000003 + ====================================================================== + Norm of residual vector: 0.00000498 + CPU time [min]: 48.470 Wall time [min]: 6.919 + + Iteration 12 CC energy: -75.05600646 Energy decrease: 0.00000019 + ====================================================================== + + Iteration has converged in 12 steps. + + Final results: + Total CCSDT energy [au]: -75.056006457441 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 12548924 + CPU time [min]: 97.178 Wall time [min]: 11.830 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 111870741 + CPU time [min]: 230.367 Wall time [min]: 24.421 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 72313796 + CPU time [min]: 322.174 Wall time [min]: 32.907 + ====================================================================== + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 2870840 + CPU time [min]: 331.523 Wall time [min]: 33.830 + ====================================================================== + Number of 4-fold excitations: 199604301 + + T_2^+ contribution [au]: -0.000069638176 + T_3^+ contribution [au]: -0.000099679530 + T_1^+ * T_2^+ contribution [au]: -0.000008584327 + T_1^+ * contribution [au]: 0.000000382426 + T_2^+ * f_ai contribution [au]: -0.000007693182 + + CPU time [min]: 331.900 Wall time [min]: 33.869 + + Total CCSDT[Q] energy [au]: -75.056076095616 + Total CCSDT(Q)/A energy [au]: -75.056184359474 + Total CCSDT(Q)/B energy [au]: -75.056183085903 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.023163 2b -> 14b + 0.010930 2b -> 18b + -0.032383 2b -> 26b + 0.012735 2b -> 30b + -0.015789 2b -> 51b + -0.738932 3b -> 6b + -0.261493 3b -> 15b + -0.059134 3b -> 31b + -0.010752 2a -> 26a + 0.023330 2a -> 30a + 0.015308 2a -> 55a + 0.018018 3a -> 6a + 0.011415 3a -> 23a + 0.012138 3a -> 48a + -0.010922 4a -> 32a + -0.021453 5a -> 9a + -0.035114 5a -> 17a + 0.011963 5a -> 25a + -0.015489 5a -> 33a + 0.013120 5a -> 50a + -0.013389 2b 3b -> 5b 13b + -0.015006 2b 3b -> 15b 18b + -0.012720 2b 3b -> 4b 27b + 0.012214 2b 3b -> 7b 27b + -0.018582 2b 3b -> 5b 29b + 0.013638 2a 2b -> 18a 18b + 0.013642 3a 3b -> 18a 18b + -0.018140 3a 3b -> 26a 30b + -0.010587 3a 3b -> 51a 55b + -0.018177 3a 3b -> 29a 29b + -0.010565 3a 3b -> 54a 54b + -0.018140 3a 3b -> 27a 27b + -0.010588 3a 3b -> 52a 52b + -0.016042 3a 3b -> 6a 6b + -0.026139 3a 3b -> 15a 6b + -0.010394 3a 3b -> 31a 6b + -0.026675 3a 3b -> 6a 15b + -0.049631 3a 3b -> 15a 15b + -0.025909 3a 3b -> 31a 15b + -0.011482 3a 3b -> 6a 31b + -0.026798 3a 3b -> 15a 31b + -0.025718 3a 3b -> 31a 31b + 0.015272 2a 2b -> 17a 5b + 0.011423 3a 3b -> 17a 5b + -0.012934 5a 3b -> 30a 29b + -0.012751 5a 3b -> 28a 27b + -0.012753 5a 3b -> 29a 30b + 0.018998 5a 3b -> 6a 5b + 0.019846 5a 3b -> 15a 5b + -0.010841 5a 3b -> 9a 6b + -0.019755 5a 3b -> 17a 6b + -0.017452 5a 3b -> 9a 15b + -0.035996 5a 3b -> 17a 15b + -0.020659 5a 3b -> 33a 15b + -0.019267 5a 3b -> 17a 31b + -0.018725 5a 3b -> 33a 31b + -0.012727 4a 3b -> 28a 29b + 0.012330 4a 3b -> 6a 4b + 0.011991 4a 3b -> 15a 4b + -0.012366 4a 3b -> 6a 7b + -0.012999 4a 3b -> 15a 7b + -0.011710 4a 3b -> 15a 16b + -0.011099 4a 3b -> 7a 6b + -0.019532 4a 3b -> 16a 6b + -0.017975 4a 3b -> 7a 15b + -0.035732 4a 3b -> 16a 15b + -0.020272 4a 3b -> 32a 15b + -0.019272 4a 3b -> 16a 31b + -0.018546 4a 3b -> 32a 31b + -0.012728 2a 3b -> 18a 6b + -0.016580 2a 3b -> 8a 15b + -0.026580 2a 3b -> 18a 15b + -0.013133 2a 3b -> 43a 15b + -0.017399 2a 3b -> 18a 31b + -0.014897 2a 3b -> 43a 31b + -0.015469 2a 3b -> 29a 5b + -0.010998 2a 3b -> 54a 5b + -0.014508 3a 2b -> 13a 5b + -0.027332 3a 2b -> 29a 5b + -0.016732 3a 2b -> 54a 5b + -0.010742 2a 3b -> 27a 4b + 0.010131 2a 3b -> 27a 7b + -0.010510 3a 2b -> 11a 4b + -0.018666 3a 2b -> 27a 4b + -0.010538 3a 2b -> 52a 4b + 0.017890 3a 2b -> 27a 7b + 0.010859 3a 2b -> 52a 7b + 0.010523 3a 2b -> 27a 16b + 0.010699 2a 3b -> 15a 18b + -0.010779 3a 2b -> 15a 8b + 0.017584 3a 2b -> 15a 18b + 0.012603 3a 2b -> 31a 18b + -0.011106 3a 2b -> 31a 43b + 0.010522 4a 2b -> 10a 4b + 0.018669 4a 2b -> 26a 4b + 0.011404 4a 2b -> 30a 4b + 0.010538 4a 2b -> 51a 4b + -0.017909 4a 2b -> 26a 7b + -0.010945 4a 2b -> 30a 7b + -0.010847 4a 2b -> 51a 7b + -0.010974 4a 2b -> 18a 16b + -0.010608 4a 2b -> 26a 16b + -0.014639 4a 2b -> 12a 5b + -0.028030 4a 2b -> 28a 5b + -0.017110 4a 2b -> 53a 5b + -0.010433 4a 2b -> 16a 8b + 0.017095 4a 2b -> 16a 18b + 0.012704 4a 2b -> 32a 18b + -0.011151 4a 2b -> 32a 43b + 0.012559 5a 2b -> 8a 5b + -0.016836 5a 2b -> 14a 5b + 0.013846 5a 2b -> 18a 5b + -0.031937 5a 2b -> 30a 5b + -0.019801 5a 2b -> 55a 5b + -0.010431 5a 2b -> 12a 4b + -0.019195 5a 2b -> 28a 4b + -0.010912 5a 2b -> 53a 4b + 0.018398 5a 2b -> 28a 7b + 0.011216 5a 2b -> 53a 7b + 0.010874 5a 2b -> 28a 16b + -0.010525 5a 2b -> 17a 8b + 0.017210 5a 2b -> 17a 18b + 0.012896 5a 2b -> 33a 18b + -0.011285 5a 2b -> 33a 43b + -0.017199 4a 5a -> 16a 17a + -0.012113 4a 5a -> 28a 30a + 0.011483 4a 5a -> 17a 32a + -0.011701 4a 5a -> 16a 33a + -0.011740 4a 5a -> 32a 33a + -0.017406 3a 5a -> 15a 17a + -0.012497 3a 5a -> 29a 30a + 0.010878 3a 5a -> 17a 31a + -0.011743 3a 5a -> 15a 33a + -0.011338 3a 5a -> 31a 33a + -0.017282 3a 4a -> 15a 16a + -0.014596 3a 4a -> 26a 27a + 0.010886 3a 4a -> 16a 31a + -0.011528 3a 4a -> 15a 32a + -0.011219 3a 4a -> 31a 32a + + ************************ 2025-02-16 14:11:47 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 77 + Number of diagrams in T^5 equations: 8 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 9.5813E+13 + Probable CPU time per iteration step (hours): 958.13 + Required memory (Mbytes): 173250.0 + Number of intermediates: 119 + Number of intermediates to be stored: 52 + Length of intermediate file (Mbytes): 6882.3 + + ************************ 2025-02-16 14:11:48 ************************* + Executing xmrcc... + + ********************************************************************** + CC(4)(5) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 160 + Number of 2 -fold excitations: 31675 + Number of 3 -fold excitations: 3491644 + Number of 4 -fold excitations: 199604301 + Total number of configurations: 203127781 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 4409.7 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 1291671280 + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 3799733079 + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 913671287 + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 11502450 + Number of 5 -fold excitations: 6016578096 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 22994.7291 22994.7291 + Integer: 1805.6275 + Total: 24800.3566 24800.3566 + + + ************************ 2025-02-16 14:13:46 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ(P) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 22994.7 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 160 + Number of 2-fold excitations: 31675 + Number of 3-fold excitations: 3491644 + Number of 4-fold excitations: 199604301 + Total number of determinants: 203127781 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 4409.7 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.634409649005 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.05691018 + CPU time [min]: 167.298 Wall time [min]: 33.376 + + Iteration 1 CC energy: -75.05600646 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00807015 + CPU time [min]: 332.084 Wall time [min]: 63.309 + + Iteration 2 CC energy: -75.05598716 Energy decrease: 0.00001931 + ====================================================================== + Norm of residual vector: 0.00259512 + CPU time [min]: 498.998 Wall time [min]: 93.711 + + Iteration 3 CC energy: -75.05613387 Energy decrease: 0.00014671 + ====================================================================== + Norm of residual vector: 0.00093901 + CPU time [min]: 657.994 Wall time [min]: 123.467 + + Iteration 4 CC energy: -75.05614788 Energy decrease: 0.00001402 + ====================================================================== + Norm of residual vector: 0.00037902 + CPU time [min]: 825.222 Wall time [min]: 154.614 + + Iteration 5 CC energy: -75.05616770 Energy decrease: 0.00001982 + ====================================================================== + Norm of residual vector: 0.00016002 + CPU time [min]: 986.362 Wall time [min]: 185.080 + + Iteration 6 CC energy: -75.05617017 Energy decrease: 0.00000247 + ====================================================================== + Norm of residual vector: 0.00006373 + CPU time [min]: 1150.145 Wall time [min]: 216.185 + + Iteration 7 CC energy: -75.05617284 Energy decrease: 0.00000267 + ====================================================================== + Norm of residual vector: 0.00003217 + CPU time [min]: 1317.512 Wall time [min]: 247.195 + + Iteration 8 CC energy: -75.05617357 Energy decrease: 0.00000073 + ====================================================================== + Norm of residual vector: 0.00001609 + CPU time [min]: 1477.526 Wall time [min]: 278.338 + + Iteration 9 CC energy: -75.05617396 Energy decrease: 0.00000039 + ====================================================================== + Norm of residual vector: 0.00000731 + CPU time [min]: 1643.261 Wall time [min]: 309.999 + + Iteration 10 CC energy: -75.05617382 Energy decrease: 0.00000014 + ====================================================================== + + Iteration has converged in 10 steps. + + Final results: + Total CCSDTQ energy [au]: -75.056173817230 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 1291671280 + CPU time [min]: 8356.768 Wall time [min]: 918.106 + ====================================================================== + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 3799733079 + CPU time [min]: 19568.894 Wall time [min]: 1943.968 + ====================================================================== + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 913671287 + CPU time [min]: 23753.313 Wall time [min]: 2312.098 + ====================================================================== + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 11502450 + CPU time [min]: 23932.286 Wall time [min]: 2328.201 + ====================================================================== + Number of 5-fold excitations: 6016578096 + + T_3^+ contribution [au]: -0.000001199114 + T_1^+ * T_2^+ contribution [au]: -0.000001117252 + T_1^+ * contribution [au]: -0.000000729554 + T_2^+ * f_ai contribution [au]: -0.000000313862 + T_2^+ contribution [au]: -0.000000857815 + + CPU time [min]: 23935.133 Wall time [min]: 2330.683 + + Total CCSDTQ[P] energy [au]: -75.056176991412 + Total CCSDTQ(P)/A energy [au]: -75.056176991412 + Total CCSDTQ(P)/B energy [au]: -75.056176917576 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.023164 2b -> 14b + 0.010946 2b -> 18b + -0.032385 2b -> 26b + 0.012739 2b -> 30b + -0.015790 2b -> 51b + -0.739048 3b -> 6b + -0.261559 3b -> 15b + -0.059136 3b -> 31b + -0.010754 2a -> 26a + 0.023332 2a -> 30a + 0.015308 2a -> 55a + 0.018013 3a -> 6a + 0.011411 3a -> 23a + 0.012138 3a -> 48a + -0.010914 4a -> 32a + -0.021487 5a -> 9a + -0.035139 5a -> 17a + 0.011960 5a -> 25a + -0.015482 5a -> 33a + 0.013120 5a -> 50a + -0.013430 2b 3b -> 5b 13b + -0.015029 2b 3b -> 15b 18b + -0.012738 2b 3b -> 4b 27b + 0.012231 2b 3b -> 7b 27b + -0.018606 2b 3b -> 5b 29b + 0.013648 2a 2b -> 18a 18b + 0.013647 3a 3b -> 18a 18b + -0.018152 3a 3b -> 26a 30b + -0.010587 3a 3b -> 51a 55b + -0.018190 3a 3b -> 29a 29b + -0.010565 3a 3b -> 54a 54b + -0.018152 3a 3b -> 27a 27b + -0.010587 3a 3b -> 52a 52b + -0.016101 3a 3b -> 6a 6b + -0.026197 3a 3b -> 15a 6b + -0.010403 3a 3b -> 31a 6b + -0.026731 3a 3b -> 6a 15b + -0.049709 3a 3b -> 15a 15b + -0.025930 3a 3b -> 31a 15b + -0.011488 3a 3b -> 6a 31b + -0.026819 3a 3b -> 15a 31b + -0.025724 3a 3b -> 31a 31b + 0.015293 2a 2b -> 17a 5b + 0.011442 3a 3b -> 17a 5b + -0.012944 5a 3b -> 30a 29b + -0.012761 5a 3b -> 28a 27b + -0.012761 5a 3b -> 29a 30b + 0.019139 5a 3b -> 6a 5b + 0.019918 5a 3b -> 15a 5b + -0.010880 5a 3b -> 9a 6b + -0.019799 5a 3b -> 17a 6b + -0.017485 5a 3b -> 9a 15b + -0.036054 5a 3b -> 17a 15b + -0.020678 5a 3b -> 33a 15b + -0.019283 5a 3b -> 17a 31b + -0.018732 5a 3b -> 33a 31b + -0.012738 4a 3b -> 28a 29b + 0.012450 4a 3b -> 6a 4b + 0.012050 4a 3b -> 15a 4b + -0.012471 4a 3b -> 6a 7b + -0.013051 4a 3b -> 15a 7b + -0.011735 4a 3b -> 15a 16b + -0.011145 4a 3b -> 7a 6b + -0.019580 4a 3b -> 16a 6b + -0.018014 4a 3b -> 7a 15b + -0.035793 4a 3b -> 16a 15b + -0.020290 4a 3b -> 32a 15b + -0.019288 4a 3b -> 16a 31b + -0.018553 4a 3b -> 32a 31b + -0.012738 2a 3b -> 18a 6b + -0.016594 2a 3b -> 8a 15b + -0.026601 2a 3b -> 18a 15b + -0.013139 2a 3b -> 43a 15b + -0.017408 2a 3b -> 18a 31b + -0.014898 2a 3b -> 43a 31b + -0.015486 2a 3b -> 29a 5b + -0.011000 2a 3b -> 54a 5b + -0.014566 3a 2b -> 13a 5b + -0.027365 3a 2b -> 29a 5b + -0.016734 3a 2b -> 54a 5b + -0.010754 2a 3b -> 27a 4b + 0.010142 2a 3b -> 27a 7b + -0.010558 3a 2b -> 11a 4b + -0.018691 3a 2b -> 27a 4b + -0.010539 3a 2b -> 52a 4b + 0.017912 3a 2b -> 27a 7b + 0.010860 3a 2b -> 52a 7b + 0.010531 3a 2b -> 27a 16b + 0.010708 2a 3b -> 15a 18b + -0.010818 3a 2b -> 15a 8b + 0.017616 3a 2b -> 15a 18b + 0.012609 3a 2b -> 31a 18b + -0.011108 3a 2b -> 31a 43b + 0.010559 4a 2b -> 10a 4b + 0.018691 4a 2b -> 26a 4b + 0.011416 4a 2b -> 30a 4b + 0.010539 4a 2b -> 51a 4b + -0.017928 4a 2b -> 26a 7b + -0.010955 4a 2b -> 30a 7b + -0.010848 4a 2b -> 51a 7b + -0.010984 4a 2b -> 18a 16b + -0.010617 4a 2b -> 26a 16b + -0.014681 4a 2b -> 12a 5b + -0.028059 4a 2b -> 28a 5b + -0.017113 4a 2b -> 53a 5b + -0.010463 4a 2b -> 16a 8b + 0.017120 4a 2b -> 16a 18b + 0.012711 4a 2b -> 32a 18b + -0.011154 4a 2b -> 32a 43b + 0.012603 5a 2b -> 8a 5b + -0.016882 5a 2b -> 14a 5b + 0.013865 5a 2b -> 18a 5b + -0.031970 5a 2b -> 30a 5b + -0.019805 5a 2b -> 55a 5b + -0.010463 5a 2b -> 12a 4b + -0.019216 5a 2b -> 28a 4b + -0.010914 5a 2b -> 53a 4b + 0.018417 5a 2b -> 28a 7b + 0.011218 5a 2b -> 53a 7b + 0.010882 5a 2b -> 28a 16b + -0.010553 5a 2b -> 17a 8b + 0.017234 5a 2b -> 17a 18b + 0.012903 5a 2b -> 33a 18b + -0.011288 5a 2b -> 33a 43b + -0.017255 4a 5a -> 16a 17a + -0.012129 4a 5a -> 28a 30a + 0.011493 4a 5a -> 17a 32a + -0.011711 4a 5a -> 16a 33a + -0.011745 4a 5a -> 32a 33a + -0.017475 3a 5a -> 15a 17a + -0.012513 3a 5a -> 29a 30a + 0.010885 3a 5a -> 17a 31a + -0.011754 3a 5a -> 15a 33a + -0.011343 3a 5a -> 31a 33a + -0.017355 3a 4a -> 15a 16a + -0.014612 3a 4a -> 26a 27a + 0.010892 3a 4a -> 16a 31a + -0.011538 3a 4a -> 15a 32a + -0.011223 3a 4a -> 31a 32a + + ************************ 2025-02-18 05:04:37 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 80 + Number of diagrams in T^5 equations: 99 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.9816E+14 + Probable CPU time per iteration step (hours): 7981.62 + Required memory (Mbytes): 528160.9 + Number of intermediates: 141 + Number of intermediates to be stored: 56 + Length of intermediate file (Mbytes): 9358.0 + + ************************ 2025-02-18 05:04:40 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 5 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 160 + Number of 2 -fold excitations: 31675 + Number of 3 -fold excitations: 3491644 + Number of 4 -fold excitations: 199604301 + Number of 5 -fold excitations: 6016578096 + Total number of configurations: 6219705877 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 5911.6 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1114053.5818 1114053.5818 + Integer: 58519.3302 + Total: 1172572.9120 1172572.9120 + + + ************************ 2025-02-18 05:29:40 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQP calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 1114053.6 Mbytes of memory... + Number of spinorbitals: 218 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-05 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 160 + Number of 2-fold excitations: 31675 + Number of 3-fold excitations: 3491644 + Number of 4-fold excitations: 199604301 + Number of 5-fold excitations: 6016578096 + Total number of determinants: 6219705877 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 5911.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.634409649005 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00939006 + CPU time [min]: 7464.224 Wall time [min]: 1264.206 + + Iteration 1 CC energy: -75.05617376 Energy decrease: 0.00000006 + ====================================================================== + + Fatal error in exec mrcc. + Program will stop. + + ************************ 2025-02-19 08:40:45 ************************* + Error at the termination of mrcc. + ********************************************************************** +Program finished with exit code 1 at: Wed Feb 19 08:40:45 EST 2025 diff --git a/O/NR/PySCF-MRCC/AE/aCV4Z/CCSDTQpP/out.pyscf b/O/NR/PySCF-MRCC/AE/aCV4Z/CCSDTQpP/out.pyscf new file mode 100644 index 0000000..6acad8b --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV4Z/CCSDTQpP/out.pyscf @@ -0,0 +1,34987 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Neutral/AE/aCVQZ/Lower-Convergence/CC-6/1950/core-36/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCVQZ-EMSL.gbs', 'O') + }, + charge = 0, + spin = 2, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 4000, +) +mf = mol.UHF().set(conv_tol=1e-11,max_cycle=999,ddm_tol=1e-13,direct_scf_tol=1e-13,chkfile=name+'.chk',init_guess='atom',irrep_nelec={'Ag': 4, 'B3u':2 , 'B2u':1 ,'B1u':1 }) +mf.kernel() + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='narval1.narval.calcul.quebec', release='4.18.0-553.27.1.el8_10.x86_64', version='#1 SMP Wed Nov 6 14:29:02 UTC 2024', machine='x86_64') Threads 64 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Mon Jan 27 07:23:12 2025 +PySCF version 2.7.0 +PySCF path /lustre06/project/6058907/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 4000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 8 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 2 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [1 /1 ] 93.881 1 +[INPUT] 0 0 [1 /1 ] 34.9 1 +[INPUT] 0 0 [12 /2 ] 61420 9e-05 -2e-05 + 9199 0.000698 -0.000159 + 2091 0.003664 -0.000829 + 590.9 0.015218 -0.003508 + 192.3 0.052423 -0.012156 + 69.32 0.145921 -0.036261 + 26.97 0.305258 -0.082992 + 11.1 0.398508 -0.15209 + 4.682 0.21698 -0.115331 + 1.428 0.017594 0.288979 + 0.5547 -0.002502 0.586128 + 0.2067 0.000954 0.277624 +[INPUT] 0 0 [1 /1 ] 12.974 1 +[INPUT] 0 0 [1 /1 ] 1.428 1 +[INPUT] 0 0 [1 /1 ] 0.5547 1 +[INPUT] 0 0 [1 /1 ] 0.2067 1 +[INPUT] 0 0 [1 /1 ] 0.06959 1 +[INPUT] 1 0 [1 /1 ] 126.14 1 +[INPUT] 1 0 [1 /1 ] 42.73 1 +[INPUT] 1 0 [1 /1 ] 14.475 1 +[INPUT] 1 0 [1 /1 ] 1.531 1 +[INPUT] 1 0 [6 /1 ] 63.42 0.006044 + 14.66 0.041799 + 4.459 0.161143 + 1.531 0.356731 + 0.5302 0.448309 + 0.175 0.24494 +[INPUT] 1 0 [1 /1 ] 0.5302 1 +[INPUT] 1 0 [1 /1 ] 0.175 1 +[INPUT] 1 0 [1 /1 ] 0.05348 1 +[INPUT] 2 0 [1 /1 ] 57.544 1 +[INPUT] 2 0 [1 /1 ] 14.927 1 +[INPUT] 2 0 [1 /1 ] 3.775 1 +[INPUT] 2 0 [1 /1 ] 1.3 1 +[INPUT] 2 0 [1 /1 ] 0.444 1 +[INPUT] 2 0 [1 /1 ] 0.154 1 +[INPUT] 3 0 [1 /1 ] 26.483 1 +[INPUT] 3 0 [1 /1 ] 2.666 1 +[INPUT] 3 0 [1 /1 ] 0.859 1 +[INPUT] 3 0 [1 /1 ] 0.324 1 +[INPUT] 4 0 [1 /1 ] 1.846 1 +[INPUT] 4 0 [1 /1 ] 0.714 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 27 +num. orbitals of irrep B1g = 10 +num. orbitals of irrep B2g = 10 +num. orbitals of irrep B3g = 10 +num. orbitals of irrep Au = 4 +num. orbitals of irrep B1u = 16 +num. orbitals of irrep B2u = 16 +num. orbitals of irrep B3u = 16 +number of shells = 28 +number of NR pGTOs = 134 +number of NR cGTOs = 109 +basis = {'O': [[0, [93.881, 1.0]], [0, [34.9, 1.0]], [0, [61420.0, 9e-05, -2e-05], [9199.0, 0.000698, -0.000159], [2091.0, 0.003664, -0.000829], [590.9, 0.015218, -0.003508], [192.3, 0.052423, -0.012156], [69.32, 0.145921, -0.036261], [26.97, 0.305258, -0.082992], [11.1, 0.398508, -0.15209], [4.682, 0.21698, -0.115331], [1.428, 0.017594, 0.288979], [0.5547, -0.002502, 0.586128], [0.2067, 0.000954, 0.277624]], [0, [12.974, 1.0]], [0, [1.428, 1.0]], [0, [0.5547, 1.0]], [0, [0.2067, 1.0]], [0, [0.06959, 1.0]], [1, [126.14, 1.0]], [1, [42.73, 1.0]], [1, [14.475, 1.0]], [1, [1.531, 1.0]], [1, [63.42, 0.006044], [14.66, 0.041799], [4.459, 0.161143], [1.531, 0.356731], [0.5302, 0.448309], [0.175, 0.24494]], [1, [0.5302, 1.0]], [1, [0.175, 1.0]], [1, [0.05348, 1.0]], [2, [57.544, 1.0]], [2, [14.927, 1.0]], [2, [3.775, 1.0]], [2, [1.3, 1.0]], [2, [0.444, 1.0]], [2, [0.154, 1.0]], [3, [26.483, 1.0]], [3, [2.666, 1.0]], [3, [0.859, 1.0]], [3, [0.324, 1.0]], [4, [1.846, 1.0]], [4, [0.714, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [93.881] +bas 1, expnt(s) = [34.9] +bas 2, expnt(s) = [6.142e+04 9.199e+03 2.091e+03 5.909e+02 1.923e+02 6.932e+01 2.697e+01 + 1.110e+01 4.682e+00 1.428e+00 5.547e-01 2.067e-01] +bas 3, expnt(s) = [12.974] +bas 4, expnt(s) = [1.428] +bas 5, expnt(s) = [0.5547] +bas 6, expnt(s) = [0.2067] +bas 7, expnt(s) = [0.06959] +bas 8, expnt(s) = [126.14] +bas 9, expnt(s) = [42.73] +bas 10, expnt(s) = [14.475] +bas 11, expnt(s) = [1.531] +bas 12, expnt(s) = [63.42 14.66 4.459 1.531 0.5302 0.175 ] +bas 13, expnt(s) = [0.5302] +bas 14, expnt(s) = [0.175] +bas 15, expnt(s) = [0.05348] +bas 16, expnt(s) = [57.544] +bas 17, expnt(s) = [14.927] +bas 18, expnt(s) = [3.775] +bas 19, expnt(s) = [1.3] +bas 20, expnt(s) = [0.444] +bas 21, expnt(s) = [0.154] +bas 22, expnt(s) = [26.483] +bas 23, expnt(s) = [2.666] +bas 24, expnt(s) = [0.859] +bas 25, expnt(s) = [0.324] +bas 26, expnt(s) = [1.846] +bas 27, expnt(s) = [0.714] +CPU time: 1.24 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 1 1 0 24 25 0] + [ 0 0 1 1 0 26 27 0] + [ 0 0 12 2 0 28 40 0] + [ 0 0 1 1 0 64 65 0] + [ 0 0 1 1 0 66 67 0] + [ 0 0 1 1 0 68 69 0] + [ 0 0 1 1 0 70 71 0] + [ 0 0 1 1 0 72 73 0] + [ 0 1 1 1 0 74 75 0] + [ 0 1 1 1 0 76 77 0] + [ 0 1 1 1 0 78 79 0] + [ 0 1 1 1 0 80 81 0] + [ 0 1 6 1 0 82 88 0] + [ 0 1 1 1 0 94 95 0] + [ 0 1 1 1 0 96 97 0] + [ 0 1 1 1 0 98 99 0] + [ 0 2 1 1 0 100 101 0] + [ 0 2 1 1 0 102 103 0] + [ 0 2 1 1 0 104 105 0] + [ 0 2 1 1 0 106 107 0] + [ 0 2 1 1 0 108 109 0] + [ 0 2 1 1 0 110 111 0] + [ 0 3 1 1 0 112 113 0] + [ 0 3 1 1 0 114 115 0] + [ 0 3 1 1 0 116 117 0] + [ 0 3 1 1 0 118 119 0] + [ 0 4 1 1 0 120 121 0] + [ 0 4 1 1 0 122 123 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 9.38810000e+01 7.61988303e+01 3.49000000e+01 3.62772280e+01 + 6.14200000e+04 9.19900000e+03 2.09100000e+03 5.90900000e+02 + 1.92300000e+02 6.93200000e+01 2.69700000e+01 1.11000000e+01 + 4.68200000e+00 1.42800000e+00 5.54700000e-01 2.06700000e-01 + 8.87135990e-01 1.65644194e+00 2.86243952e+00 4.60795684e+00 + 6.83945763e+00 8.85680418e+00 9.12731616e+00 6.12272295e+00 + 1.74485198e+00 5.80665567e-02 -4.06299474e-03 7.38871750e-04 + -1.97141210e-01 -3.77326799e-01 -6.47642168e-01 -1.06220940e+00 + -1.58595265e+00 -2.20089212e+00 -2.48148699e+00 -2.33672689e+00 + -9.27437554e-01 9.53734520e-01 9.51811956e-01 2.15019292e-01 + 1.29740000e+01 1.72711177e+01 1.42800000e+00 3.30035897e+00 + 5.54700000e-01 1.62389763e+00 2.06700000e-01 7.74498145e-01 + 6.95900000e-02 3.42314386e-01 1.26140000e+02 1.23324802e+03 + 4.27300000e+01 3.18713536e+02 1.44750000e+01 8.23678269e+01 + 1.53100000e+00 4.96824931e+00 6.34200000e+01 1.46600000e+01 + 4.45900000e+00 1.53100000e+00 5.30200000e-01 1.75000000e-01 + 3.15566852e+00 3.49798127e+00 3.04608775e+00 1.77232745e+00 + 5.91713172e-01 8.08800478e-02 5.30200000e-01 1.31987878e+00 + 1.75000000e-01 3.30203714e-01 5.34800000e-02 7.50280468e-02 + 5.75440000e+01 3.13710799e+03 1.49270000e+01 2.95788523e+02 + 3.77500000e+00 2.66768200e+01 1.30000000e+00 4.12981172e+00 + 4.44000000e-01 6.30158188e-01 1.54000000e-01 9.87849189e-02 + 2.64830000e+01 3.13824263e+03 2.66600000e+00 1.79141286e+01 + 8.59000000e-01 1.40118339e+00 3.24000000e-01 1.56220000e-01 + 1.84600000e+00 7.09669709e+00 7.14000000e-01 5.20701927e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-11 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-13 +SCF max_cycles = 999 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = out.chk +max_memory 4000 MB (current use 90 MB) +number electrons alpha = 5 beta = 3 +irrep_nelec {'Ag': 4, 'B3u': 2, 'B2u': 1, 'B1u': 1} +Freeze 8 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 155077.68801121984 +Set gradient conv threshold to 3.16228e-06 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = AtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmp_dpmqc0x +max_memory 4000 MB (current use 90 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999907064959527 +E1 = -103.09138659197883 E_coul = 28.805592907560882 +init E= -74.285793684418 +l = 0 e_0 = -20.7014369 +l = 0 e_1 = -1.2631256 +l = 0 e_2 = 0.138604803 +l = 0 e_3 = 0.88259461 +l = 0 e_4 = 3.7392987 +l = 0 e_5 = 16.3510571 +l = 0 e_6 = 62.9468463 +l = 0 e_7 = 215.55668 +l = 0 e_8 = 894.392837 +l = 1 e_0 = -0.390880622 +l = 1 e_1 = 0.139806964 +l = 1 e_2 = 0.715036275 +l = 1 e_3 = 2.69712405 +l = 1 e_4 = 9.25535098 +l = 1 e_5 = 33.0697731 +l = 1 e_6 = 116.44344 +l = 1 e_7 = 395.043869 +l = 2 e_0 = 0.471000012 +l = 2 e_1 = 1.51758772 +l = 2 e_2 = 4.28849052 +l = 2 e_3 = 12.5550778 +l = 2 e_4 = 46.9566322 +l = 2 e_5 = 198.478147 +l = 3 e_0 = 1.32440765 +l = 3 e_1 = 4.01247612 +l = 3 e_2 = 11.7733975 +l = 3 e_3 = 103.240571 +l = 4 e_0 = 3.61914447 +l = 4 e_1 = 10.546233 + CPU time for initialize scf 68.43 sec, wall time 11.71 sec +l = 0 e_0 = -20.7014369 +l = 0 e_1 = -1.2631256 +l = 0 e_2 = 0.138604803 +l = 0 e_3 = 0.88259461 +l = 0 e_4 = 3.7392987 +l = 0 e_5 = 16.3510571 +l = 0 e_6 = 62.9468463 +l = 0 e_7 = 215.55668 +l = 0 e_8 = 894.392837 +l = 1 e_0 = -0.390880622 +l = 1 e_1 = 0.139806964 +l = 1 e_2 = 0.715036275 +l = 1 e_3 = 2.69712405 +l = 1 e_4 = 9.25535098 +l = 1 e_5 = 33.0697731 +l = 1 e_6 = 116.44344 +l = 1 e_7 = 395.043869 +l = 2 e_0 = 0.471000012 +l = 2 e_1 = 1.51758772 +l = 2 e_2 = 4.28849052 +l = 2 e_3 = 12.5550778 +l = 2 e_4 = 46.9566322 +l = 2 e_5 = 198.478147 +l = 3 e_0 = 1.32440765 +l = 3 e_1 = 4.01247612 +l = 3 e_2 = 11.7733975 +l = 3 e_3 = 103.240571 +l = 4 e_0 = 3.61914447 +l = 4 e_1 = 10.546233 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.38223433047898 E_coul = 28.087487153835887 +cycle= 1 E= -74.2947471766431 delta_E= -0.00895 |g|= 0 |ddm|= 0.206 + CPU time for cycle= 1 2.24 sec, wall time 0.30 sec +diis-norm(errvec)=0.136149 +diis-c [-0.01853644 1. ] +l = 0 e_0 = -20.8772416 +l = 0 e_1 = -1.33290896 +l = 0 e_2 = 0.133444799 +l = 0 e_3 = 0.859480511 +l = 0 e_4 = 3.67555856 +l = 0 e_5 = 16.2253462 +l = 0 e_6 = 62.7819541 +l = 0 e_7 = 215.370757 +l = 0 e_8 = 894.189683 +l = 1 e_0 = -0.447326918 +l = 1 e_1 = 0.137409881 +l = 1 e_2 = 0.696744567 +l = 1 e_3 = 2.64119234 +l = 1 e_4 = 9.14842189 +l = 1 e_5 = 32.9167787 +l = 1 e_6 = 116.265071 +l = 1 e_7 = 394.849944 +l = 2 e_0 = 0.465875948 +l = 2 e_1 = 1.49224517 +l = 2 e_2 = 4.22872349 +l = 2 e_3 = 12.4464527 +l = 2 e_4 = 46.79731 +l = 2 e_5 = 198.293656 +l = 3 e_0 = 1.31659296 +l = 3 e_1 = 3.97702324 +l = 3 e_2 = 11.6840778 +l = 3 e_3 = 103.066798 +l = 4 e_0 = 3.60051914 +l = 4 e_1 = 10.4837403 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.7533126748306 E_coul = 28.457301039112302 +cycle= 2 E= -74.2960116357183 delta_E= -0.00126 |g|= 0 |ddm|= 0.0635 + CPU time for cycle= 2 4.21 sec, wall time 0.79 sec +diis-norm(errvec)=0.0591743 +diis-c [-3.10419129e-04 2.94998531e-01 7.05001469e-01] +l = 0 e_0 = -20.8121807 +l = 0 e_1 = -1.31042459 +l = 0 e_2 = 0.135111728 +l = 0 e_3 = 0.866697309 +l = 0 e_4 = 3.69757806 +l = 0 e_5 = 16.2711196 +l = 0 e_6 = 62.8429618 +l = 0 e_7 = 215.43978 +l = 0 e_8 = 894.263629 +l = 1 e_0 = -0.425800922 +l = 1 e_1 = 0.138389421 +l = 1 e_2 = 0.703774841 +l = 1 e_3 = 2.66204697 +l = 1 e_4 = 9.18793134 +l = 1 e_5 = 32.9731303 +l = 1 e_6 = 116.331053 +l = 1 e_7 = 394.921604 +l = 2 e_0 = 0.467735054 +l = 2 e_1 = 1.50138735 +l = 2 e_2 = 4.25064659 +l = 2 e_3 = 12.4866137 +l = 2 e_4 = 46.8563202 +l = 2 e_5 = 198.362236 +l = 3 e_0 = 1.3193848 +l = 3 e_1 = 3.9897652 +l = 3 e_2 = 11.7169251 +l = 3 e_3 = 103.13119 +l = 4 e_0 = 3.60708511 +l = 4 e_1 = 10.5064423 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62068408376659 E_coul = 28.324284982377215 +cycle= 3 E= -74.2963991013894 delta_E= -0.000387 |g|= 0 |ddm|= 0.0275 + CPU time for cycle= 3 3.67 sec, wall time 0.60 sec +diis-norm(errvec)=0.00673045 +diis-c [-1.64456573e-06 -9.78006536e-02 -1.08066081e-01 1.20586673e+00] +l = 0 e_0 = -20.8155948 +l = 0 e_1 = -1.31258965 +l = 0 e_2 = 0.134938651 +l = 0 e_3 = 0.865965911 +l = 0 e_4 = 3.69602466 +l = 0 e_5 = 16.2684728 +l = 0 e_6 = 62.8397257 +l = 0 e_7 = 215.436575 +l = 0 e_8 = 894.260825 +l = 1 e_0 = -0.426727481 +l = 1 e_1 = 0.138358872 +l = 1 e_2 = 0.703457323 +l = 1 e_3 = 2.66102624 +l = 1 e_4 = 9.18584689 +l = 1 e_5 = 32.9700635 +l = 1 e_6 = 116.32769 +l = 1 e_7 = 394.918507 +l = 2 e_0 = 0.467616955 +l = 2 e_1 = 1.50086667 +l = 2 e_2 = 4.24947446 +l = 2 e_3 = 12.4844813 +l = 2 e_4 = 46.8530946 +l = 2 e_5 = 198.358842 +l = 3 e_0 = 1.3192053 +l = 3 e_1 = 3.98903503 +l = 3 e_2 = 11.715184 +l = 3 e_3 = 103.127643 +l = 4 e_0 = 3.60666667 +l = 4 e_1 = 10.5052062 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62858831739456 E_coul = 28.332184802363937 +cycle= 4 E= -74.2964035150306 delta_E= -4.41e-06 |g|= 0 |ddm|= 0.00419 + CPU time for cycle= 4 0.66 sec, wall time 0.10 sec +diis-norm(errvec)=0.000239968 +diis-c [-4.05985553e-09 1.60916832e-03 2.30207046e-03 -5.18287191e-02 + 1.04791748e+00] +l = 0 e_0 = -20.8157237 +l = 0 e_1 = -1.31267863 +l = 0 e_2 = 0.134919967 +l = 0 e_3 = 0.865920716 +l = 0 e_4 = 3.6959419 +l = 0 e_5 = 16.2683566 +l = 0 e_6 = 62.8395998 +l = 0 e_7 = 215.436464 +l = 0 e_8 = 894.260748 +l = 1 e_0 = -0.426777847 +l = 1 e_1 = 0.138352676 +l = 1 e_2 = 0.703426477 +l = 1 e_3 = 2.66096124 +l = 1 e_4 = 9.1857473 +l = 1 e_5 = 32.9699397 +l = 1 e_6 = 116.327566 +l = 1 e_7 = 394.918407 +l = 2 e_0 = 0.467600508 +l = 2 e_1 = 1.50082689 +l = 2 e_2 = 4.24940162 +l = 2 e_3 = 12.4843776 +l = 2 e_4 = 46.8529646 +l = 2 e_5 = 198.35872 +l = 3 e_0 = 1.31918156 +l = 3 e_1 = 3.98897898 +l = 3 e_2 = 11.7150906 +l = 3 e_3 = 103.127506 +l = 4 e_0 = 3.60662453 +l = 4 e_1 = 10.5051281 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62888192982243 E_coul = 28.332478407638295 +cycle= 5 E= -74.2964035221841 delta_E= -7.15e-09 |g|= 0 |ddm|= 0.000127 + CPU time for cycle= 5 4.78 sec, wall time 0.80 sec +diis-norm(errvec)=1.15364e-05 +diis-c [-1.30088929e-11 -1.07599563e-04 -2.56426772e-04 7.33418591e-03 + -2.06163308e-01 1.19919315e+00] +l = 0 e_0 = -20.8157245 +l = 0 e_1 = -1.31268153 +l = 0 e_2 = 0.134918218 +l = 0 e_3 = 0.865918907 +l = 0 e_4 = 3.69593961 +l = 0 e_5 = 16.2683553 +l = 0 e_6 = 62.8395988 +l = 0 e_7 = 215.436463 +l = 0 e_8 = 894.260746 +l = 1 e_0 = -0.426779551 +l = 1 e_1 = 0.138352157 +l = 1 e_2 = 0.703424548 +l = 1 e_3 = 2.66095893 +l = 1 e_4 = 9.18574561 +l = 1 e_5 = 32.9699387 +l = 1 e_6 = 116.327565 +l = 1 e_7 = 394.918406 +l = 2 e_0 = 0.467598642 +l = 2 e_1 = 1.50082467 +l = 2 e_2 = 4.24939902 +l = 2 e_3 = 12.4843762 +l = 2 e_4 = 46.8529638 +l = 2 e_5 = 198.358719 +l = 3 e_0 = 1.31917907 +l = 3 e_1 = 3.98897593 +l = 3 e_2 = 11.7150888 +l = 3 e_3 = 103.127505 +l = 4 e_0 = 3.60662111 +l = 4 e_1 = 10.5051255 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62886809085526 E_coul = 28.33246456859999 +cycle= 6 E= -74.2964035222553 delta_E= -7.11e-11 |g|= 0 |ddm|= 9.76e-06 + CPU time for cycle= 6 4.10 sec, wall time 0.70 sec +diis-norm(errvec)=1.4939e-06 +diis-c [-1.17830120e-13 -4.85916056e-06 1.44365636e-05 -8.85545978e-05 + 2.47055248e-03 -4.59432297e-02 1.04355165e+00] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268226 +l = 0 e_2 = 0.134918095 +l = 0 e_3 = 0.865918592 +l = 0 e_4 = 3.6959389 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780159 +l = 1 e_1 = 0.138352111 +l = 1 e_2 = 0.703424276 +l = 1 e_3 = 2.6609583 +l = 1 e_4 = 9.18574464 +l = 1 e_5 = 32.9699376 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598502 +l = 2 e_1 = 1.50082429 +l = 2 e_2 = 4.24939831 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358718 +l = 3 e_0 = 1.31917887 +l = 3 e_1 = 3.9889754 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662073 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887027554137 E_coul = 28.332466753285626 +cycle= 7 E= -74.2964035222557 delta_E= -4.69e-13 |g|= 0 |ddm|= 6.73e-07 + CPU time for cycle= 7 4.59 sec, wall time 0.71 sec +diis-norm(errvec)=5.48283e-08 +diis-c [-3.02723358e-16 9.40401700e-07 -4.75767545e-07 -1.21725424e-05 + 3.74459516e-04 1.95720095e-03 -1.36626422e-01 1.13430647e+00] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918091 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030280726 E_coul = 28.33246678055173 +cycle= 8 E= -74.2964035222555 delta_E= 2.13e-13 |g|= 0 |ddm|= 6.13e-08 + CPU time for cycle= 8 9.31 sec, wall time 1.60 sec +diis-norm(errvec)=1.44859e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.02796251e-15 3.95011828e-07 -8.67446912e-08 -6.66343828e-06 + 2.01310779e-04 4.61211040e-04 -5.30648713e-02 4.88891267e-01 + 5.63517438e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030244454 E_coul = 28.33246678018884 +cycle= 9 E= -74.2964035222557 delta_E= -1.71e-13 |g|= 0 |ddm|= 3.39e-10 + CPU time for cycle= 9 4.65 sec, wall time 0.71 sec +diis-norm(errvec)=9.10408e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.30750377e-16 3.61791629e-01 -4.95340236e-07 1.99530587e-06 + 2.90765272e-05 9.31293380e-04 -3.88506454e-02 3.14454256e-01 + 3.61642890e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030103981 E_coul = 28.33246677878402 +cycle= 10 E= -74.2964035222558 delta_E= -8.53e-14 |g|= 0 |ddm|= 2.96e-10 + CPU time for cycle= 10 4.30 sec, wall time 0.79 sec +diis-norm(errvec)=8.15044e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.25015300e-16 2.59002324e-01 2.59069845e-01 -4.15814846e-06 + 1.86652869e-04 -6.34947959e-04 -1.57036114e-02 2.39160698e-01 + 2.58923198e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6288703013702 E_coul = 28.332466779114778 +cycle= 11 E= -74.2964035222554 delta_E= 3.69e-13 |g|= 0 |ddm|= 5.64e-10 + CPU time for cycle= 11 4.55 sec, wall time 0.71 sec +diis-norm(errvec)=9.95462e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.43509098e-16 2.04724707e-01 2.04730094e-01 2.04701145e-01 + 4.45013101e-05 -1.08954943e-06 -1.13063831e-02 1.92411317e-01 + 2.04695708e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598498 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887029917547 E_coul = 28.33246677691985 +cycle= 12 E= -74.2964035222556 delta_E= -1.99e-13 |g|= 0 |ddm|= 7.17e-10 + CPU time for cycle= 12 4.52 sec, wall time 0.80 sec +diis-norm(errvec)=2.08978e-09 +Linear dependence found in DIIS error vectors. +diis-c [-7.78753072e-16 1.68246460e-01 1.68175188e-01 1.68174028e-01 + 1.68024288e-01 1.16883200e-04 -4.80948454e-03 1.63800048e-01 + 1.68272589e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780177 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598498 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6288702999219 E_coul = 28.332466777666294 +cycle= 13 E= -74.2964035222556 delta_E= 1.42e-14 |g|= 0 |ddm|= 6.33e-10 + CPU time for cycle= 13 4.06 sec, wall time 0.61 sec +diis-norm(errvec)=1.76976e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.22925554e-17 1.44015341e-01 1.43954671e-01 1.43954333e-01 + 1.43828518e-01 1.43881335e-01 -3.94510548e-03 1.40271806e-01 + 1.44039101e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030080589 E_coul = 28.3324667785504 +cycle= 14 E= -74.2964035222555 delta_E= 1.14e-13 |g|= 0 |ddm|= 3.31e-10 + CPU time for cycle= 14 4.59 sec, wall time 0.80 sec +diis-norm(errvec)=1.30164e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.1157153e-16 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01 1.2500000e-01 1.2500000e-01 1.2500000e-01 + 1.2500000e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030580367 E_coul = 28.332466783548256 +cycle= 15 E= -74.2964035222554 delta_E= 7.11e-14 |g|= 0 |ddm|= 1.01e-09 + CPU time for cycle= 15 4.36 sec, wall time 0.70 sec +diis-norm(errvec)=1.80477e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030253121 E_coul = 28.33246678027566 +cycle= 16 E= -74.2964035222556 delta_E= -1.42e-13 |g|= 0 |ddm|= 7.44e-10 + CPU time for cycle= 16 4.66 sec, wall time 0.80 sec +diis-norm(errvec)=2.25581e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030255088 E_coul = 28.332466780295285 +cycle= 17 E= -74.2964035222556 delta_E= -2.84e-14 |g|= 0 |ddm|= 1.68e-11 + CPU time for cycle= 17 5.65 sec, wall time 0.99 sec +l = 0 e_0 = -20.8157257 +l = 0 e_1 = -1.31268228 +l = 0 e_2 = 0.134918092 +l = 0 e_3 = 0.865918582 +l = 0 e_4 = 3.69593888 +l = 0 e_5 = 16.2683542 +l = 0 e_6 = 62.8395976 +l = 0 e_7 = 215.436462 +l = 0 e_8 = 894.260745 +l = 1 e_0 = -0.426780178 +l = 1 e_1 = 0.13835211 +l = 1 e_2 = 0.703424268 +l = 1 e_3 = 2.66095828 +l = 1 e_4 = 9.18574461 +l = 1 e_5 = 32.9699375 +l = 1 e_6 = 116.327564 +l = 1 e_7 = 394.918405 +l = 2 e_0 = 0.467598497 +l = 2 e_1 = 1.50082428 +l = 2 e_2 = 4.24939828 +l = 2 e_3 = 12.4843752 +l = 2 e_4 = 46.8529626 +l = 2 e_5 = 198.358717 +l = 3 e_0 = 1.31917886 +l = 3 e_1 = 3.98897538 +l = 3 e_2 = 11.7150878 +l = 3 e_3 = 103.127504 +l = 4 e_0 = 3.60662072 +l = 4 e_1 = 10.5051247 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62887030198632 E_coul = 28.332466779730588 +Extra cycle E= -74.2964035222557 delta_E= -1.42e-13 |g|= 0 |ddm|= 1.68e-11 + CPU time for scf_cycle 144.93 sec, wall time 24.40 sec + CPU time for SCF 144.96 sec, wall time 24.40 sec +Atomic HF for atom O converged. SCF energy = -74.2964035222557 + +Atom O, E = -74.2964035223 +Nelec from initial guess = (np.float64(3.9999999999999996), np.float64(3.9999999999999996)) +E1 = -102.62887030198632 Ecoul = 28.332466779730602 +init E= -74.2964035222557 + CPU time for initialize scf 177.47 sec, wall time 29.92 sec +alpha HOMO (B1u) = -0.426780178152409 LUMO (Ag) = 0.134918091544629 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.31268228002298 LUMO = 0.134918091544629 + mo_energy = [-2.08157257e+01 -1.31268228e+00 1.34918092e-01 4.67598497e-01 + 4.67598497e-01 8.65918582e-01 1.50082428e+00 1.50082428e+00 + 3.60662072e+00 3.60662072e+00 3.60662072e+00 3.69593888e+00 + 4.24939828e+00 4.24939828e+00 1.05051247e+01 1.05051247e+01 + 1.05051247e+01 1.24843752e+01 1.24843752e+01 1.62683542e+01 + 4.68529626e+01 4.68529626e+01 6.28395976e+01 1.98358717e+02 + 1.98358717e+02 2.15436462e+02 8.94260745e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +alpha-B2g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +alpha-B3g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +alpha-Au nocc = 0 + mo_energy = [ 1.31917886 3.98897538 11.71508781 103.12750391] +alpha-B1u nocc = 1 HOMO = -0.426780178152409 LUMO = 0.138352109732453 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +alpha-B2u nocc = 1 HOMO = -0.426780178152409 LUMO = 0.13835210973246 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +alpha-B3u nocc = 1 HOMO = -0.426780178152411 LUMO = 0.138352109732442 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +beta-Ag nocc = 2 HOMO = -1.31268228002298 LUMO = 0.134918091544629 + mo_energy = [-2.08157257e+01 -1.31268228e+00 1.34918092e-01 4.67598497e-01 + 4.67598497e-01 8.65918582e-01 1.50082428e+00 1.50082428e+00 + 3.60662072e+00 3.60662072e+00 3.60662072e+00 3.69593888e+00 + 4.24939828e+00 4.24939828e+00 1.05051247e+01 1.05051247e+01 + 1.05051247e+01 1.24843752e+01 1.24843752e+01 1.62683542e+01 + 4.68529626e+01 4.68529626e+01 6.28395976e+01 1.98358717e+02 + 1.98358717e+02 2.15436462e+02 8.94260745e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +beta-B2g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +beta-B3g nocc = 0 + mo_energy = [ 0.4675985 1.50082428 3.60662072 3.60662072 4.24939828 + 10.50512472 10.50512472 12.48437519 46.85296261 198.35871747] +beta-Au nocc = 0 + mo_energy = [ 1.31917886 3.98897538 11.71508781 103.12750391] +beta-B1u nocc = 0 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +beta-B2u nocc = 0 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +beta-B3u nocc = 1 HOMO = -0.426780178152411 LUMO = 0.138352109732442 + mo_energy = [-4.26780178e-01 1.38352110e-01 7.03424268e-01 1.31917886e+00 + 1.31917886e+00 2.66095828e+00 3.98897538e+00 3.98897538e+00 + 9.18574461e+00 1.17150878e+01 1.17150878e+01 3.29699375e+01 + 1.03127504e+02 1.03127504e+02 1.16327564e+02 3.94918405e+02] +multiplicity = 2 2S+1 = 3 +E1 = -102.62887030226122 Ecoul = 27.834672137102835 +cycle= 1 E= -74.7941981651584 delta_E= -0.498 |g|= 0.208 |ddm|= 0.605 + CPU time for cycle= 1 5.69 sec, wall time 0.88 sec +diis-norm(errvec)=0.293665 +diis-c [-0.08623912 1. ] +alpha HOMO (B3u) = -0.660263656786459 LUMO (Ag) = 0.127776800854074 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4664235480152 LUMO = 0.127776800854074 + mo_energy = [-2.08480979e+01 -1.46642355e+00 1.27776801e-01 4.50532437e-01 + 4.66731400e-01 8.42207473e-01 1.43818969e+00 1.48531296e+00 + 3.56773220e+00 3.60399826e+00 3.61625802e+00 3.65877101e+00 + 4.15710889e+00 4.23269441e+00 1.04314008e+01 1.04977109e+01 + 1.05200128e+01 1.23995351e+01 1.24838607e+01 1.62399853e+01 + 4.68031306e+01 4.68636909e+01 6.28280818e+01 1.98340495e+02 + 1.98367641e+02 2.15432958e+02 8.94259841e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.46264571 1.47317673 3.58879829 3.61318483 4.21326428 + 10.46997602 10.51442758 12.46260978 46.8485491 198.36086289] +alpha-B2g nocc = 0 + mo_energy = [ 0.46264571 1.47317673 3.58879829 3.61318483 4.21326428 + 10.46997602 10.51442758 12.46260978 46.8485491 198.36086289] +alpha-B3g nocc = 0 + mo_energy = [ 0.45053244 1.43818969 3.5677322 3.60399826 4.15710889 + 10.43140079 10.49771092 12.39953513 46.8031306 198.34049468] +alpha-Au nocc = 0 + mo_energy = [ 1.31123471 3.96344413 11.67961231 103.11557481] +alpha-B1u nocc = 1 HOMO = -0.738212669927188 LUMO = 0.130376032783957 + mo_energy = [-7.38212670e-01 1.30376033e-01 6.62850533e-01 1.29649286e+00 + 1.32025530e+00 2.59184983e+00 3.92809104e+00 3.98507404e+00 + 9.12101288e+00 1.16277066e+01 1.17110949e+01 3.29294070e+01 + 1.03086731e+02 1.03132882e+02 1.16308494e+02 3.94911111e+02] +alpha-B2u nocc = 1 HOMO = -0.738212669927203 LUMO = 0.130376032783949 + mo_energy = [-7.38212670e-01 1.30376033e-01 6.62850533e-01 1.29649286e+00 + 1.32025530e+00 2.59184983e+00 3.92809104e+00 3.98507404e+00 + 9.12101288e+00 1.16277066e+01 1.17110949e+01 3.29294070e+01 + 1.03086731e+02 1.03132882e+02 1.16308494e+02 3.94911111e+02] +alpha-B3u nocc = 1 HOMO = -0.660263656786459 LUMO = 0.137607981316106 + mo_energy = [-6.60263657e-01 1.37607981e-01 6.92979688e-01 1.31123471e+00 + 1.32329871e+00 2.65356587e+00 3.96344413e+00 3.99236979e+00 + 9.19699404e+00 1.16796123e+01 1.17216540e+01 3.29911784e+01 + 1.03115575e+02 1.03138651e+02 1.16344972e+02 3.94927530e+02] +beta-Ag nocc = 2 HOMO = -1.16186039822893 LUMO = 0.141554181261638 + mo_energy = [-2.07835741e+01 -1.16186040e+00 1.41554181e-01 4.74987712e-01 + 4.77362356e-01 8.89683625e-01 1.53293816e+00 1.54676792e+00 + 3.59818605e+00 3.62294447e+00 3.63123218e+00 3.73309945e+00 + 4.30013568e+00 4.30976422e+00 1.04941582e+01 1.05369702e+01 + 1.05512836e+01 1.25175235e+01 1.25372993e+01 1.62968735e+01 + 4.68565225e+01 4.68885171e+01 6.28511707e+01 1.98353053e+02 + 1.98373663e+02 2.15439988e+02 8.94261649e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47660388 1.53576467 3.61260563 3.62915917 4.30200653 + 10.51910751 10.54770335 12.53226637 46.88051748 198.36851604] +beta-B2g nocc = 0 + mo_energy = [ 0.47660388 1.53576467 3.61260563 3.62915917 4.30200653 + 10.51910751 10.54770335 12.53226637 46.88051748 198.36851604] +beta-B3g nocc = 0 + mo_energy = [ 0.47498771 1.54676792 3.59818605 3.62294447 4.30976422 + 10.49415819 10.53697019 12.51752351 46.85652248 198.35305312] +beta-Au nocc = 0 + mo_energy = [ 1.3270716 4.01450903 11.75061219 103.13943313] +beta-B1u nocc = 0 + mo_energy = [2.81609109e-02 1.71054501e-01 7.65760407e-01 1.31874887e+00 + 1.33214554e+00 2.72528422e+00 3.99948993e+00 4.02361424e+00 + 9.22383682e+00 1.17268292e+01 1.17649591e+01 3.29804733e+01 + 1.03120105e+02 1.03151029e+02 1.16325916e+02 3.94915645e+02] +beta-B2u nocc = 0 + mo_energy = [2.81609109e-02 1.71054501e-01 7.65760407e-01 1.31874887e+00 + 1.33214554e+00 2.72528422e+00 3.99948993e+00 4.02361424e+00 + 9.22383682e+00 1.17268292e+01 1.17649591e+01 3.29804733e+01 + 1.03120105e+02 1.03151029e+02 1.16325916e+02 3.94915645e+02] +beta-B3u nocc = 1 HOMO = -0.582581178411589 LUMO = 0.14020193441538 + mo_energy = [-5.82581178e-01 1.40201934e-01 7.09864871e-01 1.32707160e+00 + 1.33383978e+00 2.68586147e+00 4.01450903e+00 4.02666156e+00 + 9.22777812e+00 1.17506122e+01 1.17697549e+01 3.30087137e+01 + 1.03139433e+02 1.03154895e+02 1.16351641e+02 3.94929388e+02] +multiplicity = 2.0025065 2S+1 = 3.0016706 +E1 = -103.37207237401051 Ecoul = 28.557341571512545 +cycle= 2 E= -74.814730802498 delta_E= -0.0205 |g|= 0.0787 |ddm|= 0.115 + CPU time for cycle= 2 10.26 sec, wall time 1.70 sec +diis-norm(errvec)=0.111232 +diis-c [-0.01201879 0.06457867 0.93542133] +alpha HOMO (B3u) = -0.603089301060222 LUMO (B1u) = 0.132631655582263 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.40730669926504 LUMO = 0.134824425101174 + mo_energy = [-2.06834449e+01 -1.40730670e+00 1.34824425e-01 4.59496752e-01 + 4.74536269e-01 8.65368393e-01 1.46577984e+00 1.51419932e+00 + 3.59039439e+00 3.62577961e+00 3.63775955e+00 3.71914770e+00 + 4.21158128e+00 4.29158290e+00 1.04948424e+01 1.05615231e+01 + 1.05839686e+01 1.25018970e+01 1.25892180e+01 1.63605425e+01 + 4.69551864e+01 4.70174908e+01 6.29853728e+01 1.98513169e+02 + 1.98540996e+02 2.15604986e+02 8.94436346e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47070421 1.50159809 3.61093877 3.63475552 4.27086787 + 10.53362298 10.57834651 12.56720295 47.00191029 198.53404726] +alpha-B2g nocc = 0 + mo_energy = [ 0.47070421 1.50159809 3.61093877 3.63475552 4.27086787 + 10.53362298 10.57834651 12.56720295 47.00191029 198.53404726] +alpha-B3g nocc = 0 + mo_energy = [ 0.45949675 1.46577984 3.59039439 3.62577961 4.21158128 + 10.49484241 10.56152309 12.50189696 46.95518638 198.51316929] +alpha-Au nocc = 0 + mo_energy = [ 1.3220652 4.00122953 11.76687459 103.28228334] +alpha-B1u nocc = 1 HOMO = -0.694805340102791 LUMO = 0.132631655582263 + mo_energy = [-6.94805340e-01 1.32631656e-01 6.78777081e-01 1.30797335e+00 + 1.33070537e+00 2.64269852e+00 3.96560283e+00 4.02306059e+00 + 9.22172887e+00 1.17136440e+01 1.17991793e+01 3.30747314e+01 + 1.03252631e+02 1.03300077e+02 1.16476108e+02 3.95086602e+02] +alpha-B2u nocc = 1 HOMO = -0.694805340102872 LUMO = 0.132631655582278 + mo_energy = [-6.94805340e-01 1.32631656e-01 6.78777081e-01 1.30797335e+00 + 1.33070537e+00 2.64269852e+00 3.96560283e+00 4.02306059e+00 + 9.22172887e+00 1.17136440e+01 1.17991793e+01 3.30747314e+01 + 1.03252631e+02 1.03300077e+02 1.16476108e+02 3.95086602e+02] +alpha-B3u nocc = 1 HOMO = -0.603089301060222 LUMO = 0.139751739149283 + mo_energy = [-6.03089301e-01 1.39751739e-01 7.10621739e-01 1.32206520e+00 + 1.33362347e+00 2.70820186e+00 4.00122953e+00 4.03043081e+00 + 9.30093180e+00 1.17668746e+01 1.18100178e+01 3.31384438e+01 + 1.03282283e+02 1.03306009e+02 1.16513483e+02 3.95103360e+02] +beta-Ag nocc = 2 HOMO = -1.08362615500786 LUMO = 0.146139760742123 + mo_energy = [-2.06123167e+01 -1.08362616e+00 1.46139761e-01 4.78639410e-01 + 4.81431018e-01 9.14230317e-01 1.55768240e+00 1.57367753e+00 + 3.61901856e+00 3.64227429e+00 3.65004454e+00 3.80223535e+00 + 4.36407206e+00 4.38080401e+00 1.05632750e+01 1.06029005e+01 + 1.06161479e+01 1.26350000e+01 1.26491753e+01 1.64247806e+01 + 4.70152827e+01 4.70455976e+01 6.30110941e+01 1.98527125e+02 + 1.98547641e+02 2.15612511e+02 8.94438098e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.48050389 1.56074755 3.6325706 3.64810165 4.36745566 + 10.58636778 10.61283432 12.64552469 47.03801458 198.54251596] +beta-B2g nocc = 0 + mo_energy = [ 0.48050389 1.56074755 3.6325706 3.64810165 4.36745566 + 10.58636778 10.61283432 12.64552469 47.03801458 198.54251596] +beta-B3g nocc = 0 + mo_energy = [ 0.47863941 1.57367753 3.61901856 3.64227429 4.38080401 + 10.563275 10.60290051 12.63499998 47.01528267 198.52712498] +beta-Au nocc = 0 + mo_energy = [ 1.33451252 4.05250378 11.8455809 103.30918736] +beta-B1u nocc = 0 + mo_energy = [6.38459784e-02 1.97938508e-01 8.02119391e-01 1.32656632e+00 + 1.33935130e+00 2.79387692e+00 4.03948778e+00 4.06038273e+00 + 9.33760973e+00 1.18246685e+01 1.18581943e+01 3.31323774e+01 + 1.03290121e+02 1.03320629e+02 1.16495461e+02 3.95091393e+02] +beta-B2u nocc = 0 + mo_energy = [6.38459784e-02 1.97938508e-01 8.02119391e-01 1.32656632e+00 + 1.33935130e+00 2.79387692e+00 4.03948778e+00 4.06038273e+00 + 9.33760973e+00 1.18246685e+01 1.18581943e+01 3.31323774e+01 + 1.03290121e+02 1.03320629e+02 1.16495461e+02 3.95091393e+02] +beta-B3u nocc = 1 HOMO = -0.526459540871531 LUMO = 0.142275171365567 + mo_energy = [-5.26459541e-01 1.42275171e-01 7.27810345e-01 1.33451252e+00 + 1.34095736e+00 2.74213510e+00 4.05250378e+00 4.06301377e+00 + 9.33459719e+00 1.18455809e+01 1.18624103e+01 3.31581028e+01 + 1.03309187e+02 1.03324442e+02 1.16520753e+02 3.95105153e+02] +multiplicity = 2.0052052 2S+1 = 3.0034681 +E1 = -103.2083680740818 Ecoul = 28.39126901859276 +cycle= 3 E= -74.8170990554891 delta_E= -0.00237 |g|= 0.0242 |ddm|= 0.0509 + CPU time for cycle= 3 9.73 sec, wall time 1.60 sec +diis-norm(errvec)=0.0341601 +diis-c [-6.60382881e-04 -8.31502612e-02 -1.81094612e-02 1.10125972e+00] +alpha HOMO (B3u) = -0.60794606158714 LUMO (B1u) = 0.132467476685397 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41486660874654 LUMO = 0.135658874451286 + mo_energy = [-2.07064683e+01 -1.41486661e+00 1.35658874e-01 4.60686956e-01 + 4.75958360e-01 8.65351803e-01 1.46492822e+00 1.51472591e+00 + 3.59115550e+00 3.62710858e+00 3.63932720e+00 3.71429454e+00 + 4.20543402e+00 4.28671828e+00 1.04916533e+01 1.05578408e+01 + 1.05801794e+01 1.24909719e+01 1.25771662e+01 1.63470991e+01 + 4.69376608e+01 4.69978230e+01 6.29650755e+01 1.98489103e+02 + 1.98515639e+02 2.15578999e+02 8.94405009e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47202593 1.50165797 3.6120051 3.63626113 4.26558731 + 10.53011547 10.57458124 12.55539079 46.98275866 198.50900748] +alpha-B2g nocc = 0 + mo_energy = [ 0.47202593 1.50165797 3.6120051 3.63626113 4.26558731 + 10.53011547 10.57458124 12.55539079 46.98275866 198.50900748] +alpha-B3g nocc = 0 + mo_energy = [ 0.46068696 1.46492822 3.5911555 3.62710858 4.20543402 + 10.49165328 10.55784076 12.49097193 46.93766082 198.48910349] +alpha-Au nocc = 0 + mo_energy = [ 1.32336119 4.00049658 11.75870722 103.26140991] +alpha-B1u nocc = 1 HOMO = -0.707244379342893 LUMO = 0.132467476685397 + mo_energy = [-7.07244379e-01 1.32467477e-01 6.77004227e-01 1.30894692e+00 + 1.33224065e+00 2.63678853e+00 3.96448639e+00 4.02263766e+00 + 9.21026036e+00 1.17061303e+01 1.17906767e+01 3.30574347e+01 + 1.03233055e+02 1.03278434e+02 1.16453517e+02 3.95058542e+02] +alpha-B2u nocc = 1 HOMO = -0.707244379342881 LUMO = 0.132467476685435 + mo_energy = [-7.07244379e-01 1.32467477e-01 6.77004227e-01 1.30894692e+00 + 1.33224065e+00 2.63678853e+00 3.96448639e+00 4.02263766e+00 + 9.21026036e+00 1.17061303e+01 1.17906767e+01 3.30574347e+01 + 1.03233055e+02 1.03278434e+02 1.16453517e+02 3.95058542e+02] +alpha-B3u nocc = 1 HOMO = -0.60794606158714 LUMO = 0.139927439736581 + mo_energy = [-6.07946062e-01 1.39927440e-01 7.10343274e-01 1.32336119e+00 + 1.33524816e+00 2.70391538e+00 4.00049658e+00 4.03012819e+00 + 9.28911518e+00 1.17587072e+01 1.18014145e+01 3.31193883e+01 + 1.03261410e+02 1.03284111e+02 1.16489332e+02 3.95074479e+02] +beta-Ag nocc = 2 HOMO = -1.07958021002172 LUMO = 0.146492449090751 + mo_energy = [-2.06324578e+01 -1.07958021e+00 1.46492449e-01 4.78374612e-01 + 4.81017069e-01 9.15766279e-01 1.55611096e+00 1.57367263e+00 + 3.61945474e+00 3.64253728e+00 3.65023335e+00 3.80167600e+00 + 4.36181647e+00 4.38011879e+00 1.05623523e+01 1.06002446e+01 + 1.06129096e+01 1.26279683e+01 1.26403399e+01 1.64147339e+01 + 4.69990819e+01 4.70273672e+01 6.29922535e+01 1.98503515e+02 + 1.98522794e+02 2.15587202e+02 8.94407118e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.48011393 1.55960163 3.63291347 3.64830994 4.36569019 + 10.58443621 10.60974191 12.63717236 47.02028517 198.51797549] +beta-B2g nocc = 0 + mo_energy = [ 0.48011393 1.55960163 3.63291347 3.64830994 4.36569019 + 10.58443621 10.60974191 12.63717236 47.02028517 198.51797549] +beta-B3g nocc = 0 + mo_energy = [ 0.47837461 1.57367263 3.61945474 3.64253728 4.38011879 + 10.56235235 10.60024464 12.62796827 46.99908189 198.50351523] +beta-Au nocc = 0 + mo_energy = [ 1.33448464 4.05209299 11.84047711 103.28909266] +beta-B1u nocc = 0 + mo_energy = [6.29572539e-02 1.97546078e-01 8.01771835e-01 1.32649197e+00 + 1.33933161e+00 2.79072008e+00 4.03982960e+00 4.05945059e+00 + 9.32926711e+00 1.18210641e+01 1.18521559e+01 3.31169711e+01 + 1.03271223e+02 1.03299820e+02 1.16473712e+02 3.95063771e+02] +beta-B2u nocc = 0 + mo_energy = [6.29572539e-02 1.97546078e-01 8.01771835e-01 1.32649197e+00 + 1.33933161e+00 2.79072008e+00 4.03982960e+00 4.05945059e+00 + 9.32926711e+00 1.18210641e+01 1.18521559e+01 3.31169711e+01 + 1.03271223e+02 1.03299820e+02 1.16473712e+02 3.95063771e+02] +beta-B3u nocc = 1 HOMO = -0.52764351893361 LUMO = 0.142611782333546 + mo_energy = [-5.27643519e-01 1.42611782e-01 7.28695964e-01 1.33448464e+00 + 1.34093454e+00 2.74000227e+00 4.05209299e+00 4.06189690e+00 + 9.32533153e+00 1.18404771e+01 1.18560544e+01 3.31408386e+01 + 1.03289093e+02 1.03303396e+02 1.16497483e+02 3.95076727e+02] +multiplicity = 2.007397 2S+1 = 3.0049273 +E1 = -103.24529433653638 Ecoul = 28.427695811919314 +cycle= 4 E= -74.8175985246171 delta_E= -0.000499 |g|= 0.00842 |ddm|= 0.0207 + CPU time for cycle= 4 10.55 sec, wall time 1.80 sec +diis-norm(errvec)=0.0119074 +diis-c [-5.81390182e-05 3.17716403e-02 -8.63195612e-03 -5.74948948e-01 + 1.55180926e+00] +alpha HOMO (B3u) = -0.610079044081979 LUMO (B2u) = 0.132223896323644 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41772750813753 LUMO = 0.135678246017042 + mo_energy = [-2.07082536e+01 -1.41772751e+00 1.35678246e-01 4.60815994e-01 + 4.76376247e-01 8.64914107e-01 1.46467241e+00 1.51484548e+00 + 3.59063548e+00 3.62704195e+00 3.63945065e+00 3.71265145e+00 + 4.20359306e+00 4.28487174e+00 1.04905837e+01 1.05565342e+01 + 1.05788362e+01 1.24892787e+01 1.25746992e+01 1.63453511e+01 + 4.69373128e+01 4.69964156e+01 6.29642262e+01 1.98489265e+02 + 1.98515212e+02 2.15578716e+02 8.94405023e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47234677 1.50163886 3.61172915 3.63633517 4.26371733 + 10.52888515 10.57324508 12.55308832 46.98160394 198.50872487] +alpha-B2g nocc = 0 + mo_energy = [ 0.47234677 1.50163886 3.61172915 3.63633517 4.26371733 + 10.52888515 10.57324508 12.55308832 46.98160394 198.50872487] +alpha-B3g nocc = 0 + mo_energy = [ 0.46081599 1.46467241 3.59063548 3.62704195 4.20359306 + 10.4905837 10.55653421 12.48927871 46.93731277 198.48926491] +alpha-Au nocc = 0 + mo_energy = [ 1.32348069 3.99988004 11.75684223 103.26098122] +alpha-B1u nocc = 1 HOMO = -0.710548916281945 LUMO = 0.132223896323648 + mo_energy = [-7.10548916e-01 1.32223896e-01 6.75936780e-01 1.30879277e+00 + 1.33255805e+00 2.63495370e+00 3.96373421e+00 4.02215470e+00 + 9.20865483e+00 1.17047222e+01 1.17885764e+01 3.30566952e+01 + 1.03233241e+02 1.03277642e+02 1.16453344e+02 3.95058589e+02] +alpha-B2u nocc = 1 HOMO = -0.710548916281958 LUMO = 0.132223896323644 + mo_energy = [-7.10548916e-01 1.32223896e-01 6.75936780e-01 1.30879277e+00 + 1.33255805e+00 2.63495370e+00 3.96373421e+00 4.02215470e+00 + 9.20865483e+00 1.17047222e+01 1.17885764e+01 3.30566952e+01 + 1.03233241e+02 1.03277642e+02 1.16453344e+02 3.95058589e+02] +alpha-B3u nocc = 1 HOMO = -0.610079044081979 LUMO = 0.139943966224233 + mo_energy = [-6.10079044e-01 1.39943966e-01 7.09956910e-01 1.32348069e+00 + 1.33563854e+00 2.70253857e+00 3.99988004e+00 4.02970091e+00 + 9.28705964e+00 1.17568422e+01 1.17992432e+01 3.31176990e+01 + 1.03260981e+02 1.03283198e+02 1.16488431e+02 3.95074167e+02] +beta-Ag nocc = 2 HOMO = -1.07677225483203 LUMO = 0.146435709417478 + mo_energy = [-2.06308401e+01 -1.07677225e+00 1.46435709e-01 4.77917421e-01 + 4.80467814e-01 9.16040833e-01 1.55507926e+00 1.57278990e+00 + 3.61848076e+00 3.64184605e+00 3.64962591e+00 3.80240686e+00 + 4.36222924e+00 4.38002155e+00 1.05617421e+01 1.05994968e+01 + 1.06121136e+01 1.26283295e+01 1.26407032e+01 1.64154096e+01 + 4.69996775e+01 4.70273134e+01 6.29927771e+01 1.98504157e+02 + 1.98522952e+02 2.15587736e+02 8.94407608e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47961712 1.55877323 3.63210893 3.6476822 4.36611008 + 10.58374641 10.60895815 12.63755404 47.0203897 198.51825267] +beta-B2g nocc = 0 + mo_energy = [ 0.47961712 1.55877323 3.63210893 3.6476822 4.36611008 + 10.58374641 10.60895815 12.63755404 47.0203897 198.51825267] +beta-B3g nocc = 0 + mo_energy = [ 0.47791742 1.5727899 3.61848076 3.64184605 4.38002155 + 10.56174207 10.5994968 12.62832954 46.99967747 198.50415672] +beta-Au nocc = 0 + mo_energy = [ 1.33393636 4.05133582 11.84033522 103.28937478] +beta-B1u nocc = 0 + mo_energy = [6.25309508e-02 1.97575908e-01 8.01954447e-01 1.32580129e+00 + 1.33884892e+00 2.79062192e+00 4.03895920e+00 4.05871100e+00 + 9.32946905e+00 1.18210697e+01 1.18519070e+01 3.31175282e+01 + 1.03271971e+02 1.03299824e+02 1.16474376e+02 3.95064374e+02] +beta-B2u nocc = 0 + mo_energy = [6.25309508e-02 1.97575908e-01 8.01954447e-01 1.32580129e+00 + 1.33884892e+00 2.79062192e+00 4.03895920e+00 4.05871100e+00 + 9.32946905e+00 1.18210697e+01 1.18519070e+01 3.31175282e+01 + 1.03271971e+02 1.03299824e+02 1.16474376e+02 3.95064374e+02] +beta-B3u nocc = 1 HOMO = -0.524160839931523 LUMO = 0.142938655499731 + mo_energy = [-5.24160840e-01 1.42938655e-01 7.29963563e-01 1.33393636e+00 + 1.34047061e+00 2.74131085e+00 4.05133582e+00 4.06115513e+00 + 9.32594030e+00 1.18403352e+01 1.18557664e+01 3.31409237e+01 + 1.03289375e+02 1.03303308e+02 1.16497579e+02 3.95077013e+02] +multiplicity = 2.0087381 2S+1 = 3.0058197 +E1 = -103.24828579915501 Ecoul = 28.430603729650837 +cycle= 5 E= -74.8176820695042 delta_E= -8.35e-05 |g|= 0.00235 |ddm|= 0.0128 + CPU time for cycle= 5 10.04 sec, wall time 1.69 sec +diis-norm(errvec)=0.00333009 +diis-c [-2.07339776e-06 -3.53524846e-03 3.45280672e-03 1.41051617e-01 + -6.60268403e-01 1.51929923e+00] +alpha HOMO (B3u) = -0.611210999412991 LUMO (B1u) = 0.132209888260213 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41851787057313 LUMO = 0.135698040520782 + mo_energy = [-2.07082242e+01 -1.41851787e+00 1.35698041e-01 4.60852078e-01 + 4.76522521e-01 8.64831707e-01 1.46478229e+00 1.51492027e+00 + 3.59059595e+00 3.62706905e+00 3.63949649e+00 3.71238938e+00 + 4.20350090e+00 4.28441031e+00 1.04907264e+01 1.05564578e+01 + 1.05786757e+01 1.24894088e+01 1.25743238e+01 1.63453163e+01 + 4.69377662e+01 4.69964476e+01 6.29644489e+01 1.98489677e+02 + 1.98515420e+02 2.15578971e+02 8.94405217e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47246565 1.50172409 3.61173038 3.63637649 4.26336108 + 10.52890596 10.57310614 12.55284834 46.98174473 198.50898456] +alpha-B2g nocc = 0 + mo_energy = [ 0.47246565 1.50172409 3.61173038 3.63637649 4.26336108 + 10.52890596 10.57310614 12.55284834 46.98174473 198.50898456] +alpha-B3g nocc = 0 + mo_energy = [ 0.46085208 1.46478229 3.59059595 3.62706905 4.2035009 + 10.49072641 10.55645783 12.4894088 46.93776615 198.48967699] +alpha-Au nocc = 0 + mo_energy = [ 1.32353821 3.99987799 11.75676347 103.26131872] +alpha-B1u nocc = 1 HOMO = -0.711073143259434 LUMO = 0.132209888260213 + mo_energy = [-7.11073143e-01 1.32209888e-01 6.75827463e-01 1.30877425e+00 + 1.33266243e+00 2.63480712e+00 3.96378129e+00 4.02211717e+00 + 9.20871736e+00 1.17049021e+01 1.17883295e+01 3.30570022e+01 + 1.03233791e+02 1.03277850e+02 1.16453711e+02 3.95058877e+02] +alpha-B2u nocc = 1 HOMO = -0.711073143259425 LUMO = 0.132209888260229 + mo_energy = [-7.11073143e-01 1.32209888e-01 6.75827463e-01 1.30877425e+00 + 1.33266243e+00 2.63480712e+00 3.96378129e+00 4.02211717e+00 + 9.20871736e+00 1.17049021e+01 1.17883295e+01 3.30570022e+01 + 1.03233791e+02 1.03277850e+02 1.16453711e+02 3.95058877e+02] +alpha-B3u nocc = 1 HOMO = -0.611210999412991 LUMO = 0.139946920201105 + mo_energy = [-6.11210999e-01 1.39946920e-01 7.09767343e-01 1.32353821e+00 + 1.33575887e+00 2.70211872e+00 3.99987799e+00 4.02965028e+00 + 9.28668813e+00 1.17567635e+01 1.17989377e+01 3.31175993e+01 + 1.03261319e+02 1.03283362e+02 1.16488537e+02 3.95074331e+02] +beta-Ag nocc = 2 HOMO = -1.07597112241574 LUMO = 0.146367738574141 + mo_energy = [-2.06300225e+01 -1.07597112e+00 1.46367739e-01 4.77803107e-01 + 4.80258478e-01 9.16085093e-01 1.55498892e+00 1.57263960e+00 + 3.61829349e+00 3.64168944e+00 3.64947920e+00 3.80281943e+00 + 4.36284103e+00 4.38026837e+00 1.05619301e+01 1.05996440e+01 + 1.06122470e+01 1.26289402e+01 1.26414422e+01 1.64160467e+01 + 4.70003460e+01 4.70278433e+01 6.29933299e+01 1.98504658e+02 + 1.98523313e+02 2.15588154e+02 8.94407888e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47942935 1.55864957 3.63193981 3.64753302 4.36661124 + 10.5839109 10.60909502 12.63825563 47.02095529 198.51864913] +beta-B2g nocc = 0 + mo_energy = [ 0.47942935 1.55864957 3.63193981 3.64753302 4.36661124 + 10.5839109 10.60909502 12.63825563 47.02095529 198.51864913] +beta-B3g nocc = 0 + mo_energy = [ 0.47780311 1.5726396 3.61829349 3.64168944 4.38026837 + 10.56193011 10.59964405 12.62894022 47.00034605 198.50465802] +beta-Au nocc = 0 + mo_energy = [ 1.33377282 4.05128887 11.84080549 103.28992829] +beta-B1u nocc = 0 + mo_energy = [6.24940441e-02 1.97657000e-01 8.02083991e-01 1.32563766e+00 + 1.33868512e+00 2.79085455e+00 4.03888475e+00 4.05868960e+00 + 9.32994341e+00 1.18215480e+01 1.18523786e+01 3.31181316e+01 + 1.03272646e+02 1.03300304e+02 1.16474908e+02 3.95064761e+02] +beta-B2u nocc = 0 + mo_energy = [6.24940441e-02 1.97657000e-01 8.02083991e-01 1.32563766e+00 + 1.33868512e+00 2.79085455e+00 4.03888475e+00 4.05868960e+00 + 9.32994341e+00 1.18215480e+01 1.18523786e+01 3.31181316e+01 + 1.03272646e+02 1.03300304e+02 1.16474908e+02 3.95064761e+02] +beta-B3u nocc = 1 HOMO = -0.522079322709855 LUMO = 0.143067575676558 + mo_energy = [-5.22079323e-01 1.43067576e-01 7.30541905e-01 1.33377282e+00 + 1.34030641e+00 2.74216530e+00 4.05128887e+00 4.06114345e+00 + 9.32670197e+00 1.18408055e+01 1.18562396e+01 3.31414593e+01 + 1.03289928e+02 1.03303764e+02 1.16497958e+02 3.95077302e+02] +multiplicity = 2.0092362 2S+1 = 3.0061512 +E1 = -103.24679010881667 Ecoul = 28.42910055176013 +cycle= 6 E= -74.8176895570565 delta_E= -7.49e-06 |g|= 0.000437 |ddm|= 0.00529 + CPU time for cycle= 6 10.28 sec, wall time 1.70 sec +diis-norm(errvec)=0.00061803 +diis-c [-1.19612428e-07 6.39090972e-04 1.47600206e-04 -3.63031542e-02 + 1.88622300e-01 -5.92035249e-01 1.43892941e+00] +alpha HOMO (B3u) = -0.611612232876124 LUMO (B2u) = 0.13220781941036 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186659090221 LUMO = 0.135702457983018 + mo_energy = [-2.07083505e+01 -1.41866591e+00 1.35702458e-01 4.60847094e-01 + 4.76548778e-01 8.64812038e-01 1.46475967e+00 1.51489035e+00 + 3.59057868e+00 3.62705300e+00 3.63947765e+00 3.71230479e+00 + 4.20344973e+00 4.28424917e+00 1.04906781e+01 1.05563795e+01 + 1.05785837e+01 1.24893224e+01 1.25741378e+01 1.63451939e+01 + 4.69376475e+01 4.69962866e+01 6.29643388e+01 1.98489584e+02 + 1.98515319e+02 2.15578896e+02 8.94405186e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.4724865 1.50170185 3.61171549 3.6363585 4.26323392 + 10.5288421 10.57301775 12.55268977 46.98159505 198.50888627] +alpha-B2g nocc = 0 + mo_energy = [ 0.4724865 1.50170185 3.61171549 3.6363585 4.26323392 + 10.5288421 10.57301775 12.55268977 46.98159505 198.50888627] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084709 1.46475967 3.59057868 3.627053 4.20344973 + 10.49067807 10.55637952 12.48932243 46.93764753 198.48958401] +alpha-Au nocc = 0 + mo_energy = [ 1.32354132 3.99983745 11.75665478 103.26118326] +alpha-B1u nocc = 1 HOMO = -0.7111161984678 LUMO = 0.132207819410364 + mo_energy = [-7.11116198e-01 1.32207819e-01 6.75817106e-01 1.30876554e+00 + 1.33267025e+00 2.63476523e+00 3.96375119e+00 4.02206545e+00 + 9.20862954e+00 1.17048311e+01 1.17881946e+01 3.30568913e+01 + 1.03233668e+02 1.03277707e+02 1.16453614e+02 3.95058818e+02] +alpha-B2u nocc = 1 HOMO = -0.711116198467811 LUMO = 0.13220781941036 + mo_energy = [-7.11116198e-01 1.32207819e-01 6.75817106e-01 1.30876554e+00 + 1.33267025e+00 2.63476523e+00 3.96375119e+00 4.02206545e+00 + 9.20862954e+00 1.17048311e+01 1.17881946e+01 3.30568913e+01 + 1.03233668e+02 1.03277707e+02 1.16453614e+02 3.95058818e+02] +alpha-B3u nocc = 1 HOMO = -0.611612232876124 LUMO = 0.139931626929797 + mo_energy = [-6.11612233e-01 1.39931627e-01 7.09667082e-01 1.32354132e+00 + 1.33576779e+00 2.70193021e+00 3.99983745e+00 4.02959380e+00 + 9.28648677e+00 1.17566548e+01 1.17987933e+01 3.31174370e+01 + 1.03261183e+02 1.03283217e+02 1.16488426e+02 3.95074270e+02] +beta-Ag nocc = 2 HOMO = -1.07596862855878 LUMO = 0.146344259568064 + mo_energy = [-2.06301186e+01 -1.07596863e+00 1.46344260e-01 4.77793084e-01 + 4.80209427e-01 9.16054907e-01 1.55496148e+00 1.57261235e+00 + 3.61827342e+00 3.64165046e+00 3.64943518e+00 3.80278846e+00 + 4.36287382e+00 4.38021891e+00 1.05618812e+01 1.05996034e+01 + 1.06122095e+01 1.26288557e+01 1.26414386e+01 1.64159711e+01 + 4.70002322e+01 4.70277724e+01 6.29932277e+01 1.98504560e+02 + 1.98523228e+02 2.15588069e+02 8.94407846e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938686 1.5586119 3.63190817 3.64749017 4.36662098 + 10.58386668 10.60905666 12.63823205 47.02087401 198.51856054] +beta-B2g nocc = 0 + mo_energy = [ 0.47938686 1.5586119 3.63190817 3.64749017 4.36662098 + 10.58386668 10.60905666 12.63823205 47.02087401 198.51856054] +beta-B3g nocc = 0 + mo_energy = [ 0.47779308 1.57261235 3.61827342 3.64165046 4.38021891 + 10.56188123 10.59960339 12.62885569 47.00023224 198.50455988] +beta-Au nocc = 0 + mo_energy = [ 1.33374156 4.05125435 11.840762 103.28982233] +beta-B1u nocc = 0 + mo_energy = [6.24677134e-02 1.97634948e-01 8.02055470e-01 1.32562452e+00 + 1.33864471e+00 2.79080816e+00 4.03885306e+00 4.05865742e+00 + 9.32987143e+00 1.18214771e+01 1.18523523e+01 3.31180304e+01 + 1.03272523e+02 1.03300208e+02 1.16474805e+02 3.95064690e+02] +beta-B2u nocc = 0 + mo_energy = [6.24677134e-02 1.97634948e-01 8.02055470e-01 1.32562452e+00 + 1.33864471e+00 2.79080816e+00 4.03885306e+00 4.05865742e+00 + 9.32987143e+00 1.18214771e+01 1.18523523e+01 3.31180304e+01 + 1.03272523e+02 1.03300208e+02 1.16474805e+02 3.95064690e+02] +beta-B3u nocc = 1 HOMO = -0.521782766557186 LUMO = 0.143079990590762 + mo_energy = [-5.21782767e-01 1.43079991e-01 7.30606037e-01 1.33374156e+00 + 1.34026328e+00 2.74224115e+00 4.05125435e+00 4.06111291e+00 + 9.32672102e+00 1.18407620e+01 1.18562192e+01 3.31414053e+01 + 1.03289822e+02 1.03303671e+02 1.16497872e+02 3.95077237e+02] +multiplicity = 2.0093405 2S+1 = 3.0062206 +E1 = -103.24679778170656 Ecoul = 28.429107946429788 +cycle= 7 E= -74.8176898352768 delta_E= -2.78e-07 |g|= 8.92e-05 |ddm|= 0.000836 + CPU time for cycle= 7 9.91 sec, wall time 1.61 sec +diis-norm(errvec)=0.000126143 +diis-c [-2.47885653e-09 -3.46428763e-06 -4.79402361e-04 6.09902696e-03 + -3.45774999e-02 1.35329535e-01 -5.24767265e-01 1.41839907e+00] +alpha HOMO (B3u) = -0.611670969832133 LUMO (B2u) = 0.132210007699014 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865565946557 LUMO = 0.135707560993939 + mo_energy = [-2.07083308e+01 -1.41865566e+00 1.35707561e-01 4.60849087e-01 + 4.76557897e-01 8.64820998e-01 1.46476240e+00 1.51489985e+00 + 3.59058552e+00 3.62706086e+00 3.63948621e+00 3.71231791e+00 + 4.20346519e+00 4.28424994e+00 1.04906880e+01 1.05563930e+01 + 1.05785989e+01 1.24893421e+01 1.25741488e+01 1.63452137e+01 + 4.69376680e+01 4.69963112e+01 6.29643612e+01 1.98489601e+02 + 1.98515343e+02 2.15578914e+02 8.94405194e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249404 1.50170957 3.61172275 3.63636686 4.26323815 + 10.52885385 10.57303249 12.55270253 46.9816185 198.50890796] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249404 1.50170957 3.61172275 3.63636686 4.26323815 + 10.52885385 10.57303249 12.55270253 46.9816185 198.50890796] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084909 1.4647624 3.59058552 3.62706086 4.20346519 + 10.49068805 10.55639301 12.48934211 46.93766799 198.48960144] +alpha-Au nocc = 0 + mo_energy = [ 1.32354692 3.99984573 11.75666917 103.26120781] +alpha-B1u nocc = 1 HOMO = -0.711092380605794 LUMO = 0.132210007699028 + mo_energy = [-7.11092381e-01 1.32210008e-01 6.75827290e-01 1.30876956e+00 + 1.33267691e+00 2.63478196e+00 3.96375824e+00 4.02207501e+00 + 9.20864912e+00 1.17048455e+01 1.17882095e+01 3.30569122e+01 + 1.03233688e+02 1.03277734e+02 1.16453633e+02 3.95058831e+02] +alpha-B2u nocc = 1 HOMO = -0.711092380605785 LUMO = 0.132210007699014 + mo_energy = [-7.11092381e-01 1.32210008e-01 6.75827290e-01 1.30876956e+00 + 1.33267691e+00 2.63478196e+00 3.96375824e+00 4.02207501e+00 + 9.20864912e+00 1.17048455e+01 1.17882095e+01 3.30569122e+01 + 1.03233688e+02 1.03277734e+02 1.16453633e+02 3.95058831e+02] +alpha-B3u nocc = 1 HOMO = -0.611670969832133 LUMO = 0.139928482150307 + mo_energy = [-6.11670970e-01 1.39928482e-01 7.09652534e-01 1.32354692e+00 + 1.33577482e+00 2.70191393e+00 3.99984573e+00 4.02960391e+00 + 9.28648942e+00 1.17566692e+01 1.17988086e+01 3.31174586e+01 + 1.03261208e+02 1.03283245e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594245448424 LUMO = 0.146344420259932 + mo_energy = [-2.06300901e+01 -1.07594245e+00 1.46344420e-01 4.77796290e-01 + 4.80204916e-01 9.16061563e-01 1.55496521e+00 1.57262264e+00 + 3.61828408e+00 3.64165534e+00 3.64943823e+00 3.80280605e+00 + 4.36289866e+00 4.38023078e+00 1.05618916e+01 1.05996216e+01 + 1.06122303e+01 1.26288685e+01 1.26414771e+01 1.64159963e+01 + 4.70002495e+01 4.70278119e+01 6.29932523e+01 1.98504576e+02 + 1.98523254e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938442 1.55861868 3.6319154 3.64749368 4.3666437 + 10.58388155 10.60907685 12.63826405 47.02090796 198.51858458] +beta-B2g nocc = 0 + mo_energy = [ 0.47938442 1.55861868 3.6319154 3.64749368 4.3666437 + 10.58388155 10.60907685 12.63826405 47.02090796 198.51858458] +beta-B3g nocc = 0 + mo_energy = [ 0.47779629 1.57262264 3.61828408 3.64165534 4.38023078 + 10.56189161 10.59962156 12.62886846 47.00024952 198.50457623] +beta-Au nocc = 0 + mo_energy = [ 1.3337431 4.05126575 11.84078362 103.28985076] +beta-B1u nocc = 0 + mo_energy = [6.24747601e-02 1.97642567e-01 8.02063738e-01 1.32563084e+00 + 1.33864328e+00 2.79082117e+00 4.03886481e+00 4.05866818e+00 + 9.32988812e+00 1.18214869e+01 1.18523811e+01 3.31180494e+01 + 1.03272541e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24747601e-02 1.97642567e-01 8.02063738e-01 1.32563084e+00 + 1.33864328e+00 2.79082117e+00 4.03886481e+00 4.05866818e+00 + 9.32988812e+00 1.18214869e+01 1.18523811e+01 3.31180494e+01 + 1.03272541e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521742308398503 LUMO = 0.143081238154377 + mo_energy = [-5.21742308e-01 1.43081238e-01 7.30617486e-01 1.33374310e+00 + 1.34026085e+00 2.74226834e+00 4.05126575e+00 4.06112339e+00 + 9.32676069e+00 1.18407836e+01 1.18562503e+01 3.31414461e+01 + 1.03289851e+02 1.03303708e+02 1.16497904e+02 3.95077255e+02] +multiplicity = 2.0093597 2S+1 = 3.0062334 +E1 = -103.24675926919221 Ecoul = 28.42906942520314 +cycle= 8 E= -74.8176898439891 delta_E= -8.71e-09 |g|= 9.46e-06 |ddm|= 0.000202 + CPU time for cycle= 8 9.96 sec, wall time 1.70 sec +diis-norm(errvec)=1.33737e-05 +diis-c [-4.04403292e-11 -1.27578723e-05 1.23026078e-04 -7.11375547e-04 + 4.54162086e-03 -2.03284181e-02 1.02278501e-01 -3.50402198e-01 + 1.26451160e+00] +alpha HOMO (B3u) = -0.611672995435364 LUMO (B2u) = 0.132210293412617 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865501716465 LUMO = 0.135707488772443 + mo_energy = [-2.07083317e+01 -1.41865502e+00 1.35707489e-01 4.60848866e-01 + 4.76557899e-01 8.64820947e-01 1.46476234e+00 1.51490063e+00 + 3.59058585e+00 3.62706103e+00 3.63948649e+00 3.71231800e+00 + 4.20346588e+00 4.28425025e+00 1.04906876e+01 1.05563932e+01 + 1.05785993e+01 1.24893419e+01 1.25741489e+01 1.63452132e+01 + 4.69376670e+01 4.69963115e+01 6.29643604e+01 1.98489600e+02 + 1.98515342e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.4724939 1.50170986 3.6117229 3.63636711 4.26323841 + 10.52885374 10.5730329 12.55270256 46.98161853 198.50890751] +alpha-B2g nocc = 0 + mo_energy = [ 0.4724939 1.50170986 3.6117229 3.63636711 4.26323841 + 10.52885374 10.5730329 12.55270256 46.98161853 198.50890751] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084887 1.46476234 3.59058585 3.62706103 4.20346588 + 10.49068764 10.5563932 12.48934191 46.93766699 198.48960026] +alpha-Au nocc = 0 + mo_energy = [ 1.32354688 3.99984595 11.75666908 103.26120738] +alpha-B1u nocc = 1 HOMO = -0.71108973431328 LUMO = 0.132210293412631 + mo_energy = [-7.11089734e-01 1.32210293e-01 6.75828269e-01 1.30876971e+00 + 1.33267690e+00 2.63478309e+00 3.96375837e+00 4.02207549e+00 + 9.20864936e+00 1.17048449e+01 1.17882098e+01 3.30569115e+01 + 1.03233686e+02 1.03277734e+02 1.16453632e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711089734313275 LUMO = 0.132210293412617 + mo_energy = [-7.11089734e-01 1.32210293e-01 6.75828269e-01 1.30876971e+00 + 1.33267690e+00 2.63478309e+00 3.96375837e+00 4.02207549e+00 + 9.20864936e+00 1.17048449e+01 1.17882098e+01 3.30569115e+01 + 1.03233686e+02 1.03277734e+02 1.16453632e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672995435364 LUMO = 0.139928219669613 + mo_energy = [-6.11672995e-01 1.39928220e-01 7.09651605e-01 1.32354688e+00 + 1.33577486e+00 2.70191294e+00 3.99984595e+00 4.02960451e+00 + 9.28648926e+00 1.17566691e+01 1.17988090e+01 3.31174589e+01 + 1.03261207e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594160482206 LUMO = 0.146345027173309 + mo_energy = [-2.06300904e+01 -1.07594160e+00 1.46345027e-01 4.77796803e-01 + 4.80205238e-01 9.16062251e-01 1.55496438e+00 1.57262300e+00 + 3.61828483e+00 3.64165555e+00 3.64943820e+00 3.80280624e+00 + 4.36289803e+00 4.38023016e+00 1.05618908e+01 1.05996214e+01 + 1.06122303e+01 1.26288669e+01 1.26414769e+01 1.64159961e+01 + 4.70002477e+01 4.70278119e+01 6.29932520e+01 1.98504575e+02 + 1.98523254e+02 2.15588086e+02 8.94407853e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938505 1.55861865 3.63191587 3.64749372 4.36664301 + 10.58388111 10.60907678 12.63826348 47.02090751 198.51858426] +beta-B2g nocc = 0 + mo_energy = [ 0.47938505 1.55861865 3.63191587 3.64749372 4.36664301 + 10.58388111 10.60907678 12.63826348 47.02090751 198.51858426] +beta-B3g nocc = 0 + mo_energy = [ 0.4777968 1.572623 3.61828483 3.64165555 4.38023016 + 10.56189085 10.59962136 12.6288669 47.00024768 198.5045751 ] +beta-Au nocc = 0 + mo_energy = [ 1.33374364 4.05126572 11.84078297 103.28984992] +beta-B1u nocc = 0 + mo_energy = [6.24747500e-02 1.97642504e-01 8.02063903e-01 1.32563161e+00 + 1.33864352e+00 2.79082079e+00 4.03886492e+00 4.05866794e+00 + 9.32988698e+00 1.18214854e+01 1.18523809e+01 3.31180481e+01 + 1.03272539e+02 1.03300243e+02 1.16474822e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24747500e-02 1.97642504e-01 8.02063903e-01 1.32563161e+00 + 1.33864352e+00 2.79082079e+00 4.03886492e+00 4.05866794e+00 + 9.32988698e+00 1.18214854e+01 1.18523809e+01 3.31180481e+01 + 1.03272539e+02 1.03300243e+02 1.16474822e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521746659379479 LUMO = 0.143080795648272 + mo_energy = [-5.21746659e-01 1.43080796e-01 7.30616017e-01 1.33374364e+00 + 1.34026097e+00 2.74226687e+00 4.05126572e+00 4.06112304e+00 + 9.32676032e+00 1.18407830e+01 1.18562503e+01 3.31414465e+01 + 1.03289850e+02 1.03303708e+02 1.16497904e+02 3.95077255e+02] +multiplicity = 2.0093595 2S+1 = 3.0062332 +E1 = -103.24676322796834 Ecoul = 28.429073383881338 +cycle= 9 E= -74.817689844087 delta_E= -9.79e-11 |g|= 1.2e-06 |ddm|= 1.1e-05 + CPU time for cycle= 9 15.65 sec, wall time 2.60 sec +diis-norm(errvec)=1.69463e-06 +diis-c [-4.09153851e-13 1.24004390e+00 -1.74931443e-05 1.05744654e-04 + -5.34327564e-04 2.34752567e-03 -1.24983316e-02 4.80655087e-02 + -2.77512529e-01] +alpha HOMO (B3u) = -0.611672784925104 LUMO (B1u) = 0.132210312544408 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865476553072 LUMO = 0.135707431806202 + mo_energy = [-2.07083314e+01 -1.41865477e+00 1.35707432e-01 4.60848842e-01 + 4.76557843e-01 8.64820965e-01 1.46476249e+00 1.51490080e+00 + 3.59058598e+00 3.62706112e+00 3.63948656e+00 3.71231817e+00 + 4.20346615e+00 4.28425055e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741493e+01 1.63452135e+01 + 4.69376672e+01 4.69963120e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171002 3.61172301 3.63636719 4.26323869 + 10.52885396 10.5730332 12.55270295 46.98161898 198.50890789] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171002 3.61172301 3.63636719 4.26323869 + 10.52885396 10.5730332 12.55270295 46.98161898 198.50890789] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.46476249 3.59058598 3.62706112 4.20346615 + 10.49068777 10.55639348 12.48934216 46.93766724 198.48960052] +alpha-Au nocc = 0 + mo_energy = [ 1.32354689 3.99984614 11.75666937 103.26120776] +alpha-B1u nocc = 1 HOMO = -0.711089008655504 LUMO = 0.132210312544408 + mo_energy = [-7.11089009e-01 1.32210313e-01 6.75828410e-01 1.30876976e+00 + 1.33267689e+00 2.63478342e+00 3.96375854e+00 4.02207569e+00 + 9.20864968e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711089008655491 LUMO = 0.13221031254444 + mo_energy = [-7.11089009e-01 1.32210313e-01 6.75828410e-01 1.30876976e+00 + 1.33267689e+00 2.63478342e+00 3.96375854e+00 4.02207569e+00 + 9.20864968e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672784925104 LUMO = 0.139928172845507 + mo_energy = [-6.11672785e-01 1.39928173e-01 7.09651553e-01 1.32354689e+00 + 1.33577484e+00 2.70191312e+00 3.99984614e+00 4.02960472e+00 + 9.28648967e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594147658942 LUMO = 0.146345149420184 + mo_energy = [-2.06300901e+01 -1.07594148e+00 1.46345149e-01 4.77796888e-01 + 4.80205357e-01 9.16062443e-01 1.55496439e+00 1.57262307e+00 + 3.61828497e+00 3.64165564e+00 3.64943827e+00 3.80280647e+00 + 4.36289810e+00 4.38023027e+00 1.05618909e+01 1.05996215e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.64749379 4.36664308 + 10.58388125 10.609077 12.6382637 47.02090784 198.51858464] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.64749379 4.36664308 + 10.58388125 10.609077 12.6382637 47.02090784 198.51858464] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262307 3.61828497 3.64165564 4.38023027 + 10.56189092 10.59962154 12.62886699 47.00024782 198.50457537] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.0512658 11.84078316 103.28985023] +beta-B1u nocc = 0 + mo_energy = [6.24748146e-02 1.97642544e-01 8.02064026e-01 1.32563173e+00 + 1.33864359e+00 2.79082090e+00 4.03886501e+00 4.05866802e+00 + 9.32988712e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748146e-02 1.97642544e-01 8.02064026e-01 1.32563173e+00 + 1.33864359e+00 2.79082090e+00 4.03886501e+00 4.05866802e+00 + 9.32988712e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747467996581 LUMO = 0.143080749451729 + mo_energy = [-5.21747468e-01 1.43080749e-01 7.30615900e-01 1.33374373e+00 + 1.34026104e+00 2.74226680e+00 4.05126580e+00 4.06112313e+00 + 9.32676052e+00 1.18407832e+01 1.18562506e+01 3.31414469e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676377929529 Ecoul = 28.42907393520649 +cycle= 10 E= -74.8176898440888 delta_E= -1.8e-12 |g|= 9.01e-08 |ddm|= 2.11e-06 + CPU time for cycle= 10 9.25 sec, wall time 1.50 sec +diis-norm(errvec)=1.27482e-07 +diis-c [-5.66428567e-15 -1.26759339e-01 1.11497626e+00 3.56523469e-06 + -2.09115251e-05 7.06259308e-05 -2.13530035e-04 5.40515689e-05 + 1.18892810e-02] +alpha HOMO (B3u) = -0.611672791351167 LUMO (B1u) = 0.132210314393883 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865476356173 LUMO = 0.135707429217073 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707429e-01 4.60848843e-01 + 4.76557838e-01 8.64820968e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948656e+00 3.71231817e+00 + 4.20346616e+00 4.28425055e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376672e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.98161899 198.5089079 ] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.98161899 198.5089079 ] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934216 46.93766724 198.48960052] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666938 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088980656806 LUMO = 0.132210314393883 + mo_energy = [-7.11088981e-01 1.32210314e-01 6.75828420e-01 1.30876977e+00 + 1.33267689e+00 2.63478343e+00 3.96375855e+00 4.02207570e+00 + 9.20864969e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088980656815 LUMO = 0.132210314393915 + mo_energy = [-7.11088981e-01 1.32210314e-01 6.75828420e-01 1.30876977e+00 + 1.33267689e+00 2.63478343e+00 3.96375855e+00 4.02207570e+00 + 9.20864969e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672791351167 LUMO = 0.139928169941029 + mo_energy = [-6.11672791e-01 1.39928170e-01 7.09651549e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960472e+00 + 9.28648968e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594146084432 LUMO = 0.146345152230118 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345152e-01 4.77796892e-01 + 4.80205366e-01 9.16062447e-01 1.55496440e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280648e+00 + 4.36289810e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664308 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858465] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664308 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858465] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962155 12.62886699 47.00024782 198.50457537] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078316 103.28985023] +beta-B1u nocc = 0 + mo_energy = [6.24748175e-02 1.97642544e-01 8.02064030e-01 1.32563173e+00 + 1.33864359e+00 2.79082090e+00 4.03886502e+00 4.05866803e+00 + 9.32988712e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748175e-02 1.97642544e-01 8.02064030e-01 1.32563173e+00 + 1.33864359e+00 2.79082090e+00 4.03886502e+00 4.05866803e+00 + 9.32988712e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747473801568 LUMO = 0.143080745705453 + mo_energy = [-5.21747474e-01 1.43080746e-01 7.30615892e-01 1.33374373e+00 + 1.34026104e+00 2.74226680e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414469e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676384075795 Ecoul = 28.429073996669082 +cycle= 11 E= -74.8176898440889 delta_E= -7.11e-14 |g|= 1e-08 |ddm|= 7.47e-08 + CPU time for cycle= 11 9.56 sec, wall time 1.60 sec +diis-norm(errvec)=1.41636e-08 +Linear dependence found in DIIS error vectors. +diis-c [-1.60417883e-15 -6.06053932e-02 4.97233390e-01 5.57403042e-01 + 4.42072529e-08 3.16553044e-07 -3.57455140e-06 -1.99864714e-04 + 6.17204010e-03] +alpha HOMO (B3u) = -0.611672791073603 LUMO (B1u) = 0.132210314549769 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865476177139 LUMO = 0.135707429470235 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707429e-01 4.60848844e-01 + 4.76557838e-01 8.64820969e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948656e+00 3.71231817e+00 + 4.20346616e+00 4.28425055e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376672e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.98161899 198.5089079 ] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.98161899 198.5089079 ] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666938 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088978990342 LUMO = 0.132210314549769 + mo_energy = [-7.11088979e-01 1.32210315e-01 6.75828421e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375855e+00 4.02207570e+00 + 9.20864969e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088978990365 LUMO = 0.132210314549782 + mo_energy = [-7.11088979e-01 1.32210315e-01 6.75828421e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375855e+00 4.02207570e+00 + 9.20864969e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672791073603 LUMO = 0.139928169868819 + mo_energy = [-6.11672791e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960472e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145840682 LUMO = 0.146345152458462 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345152e-01 4.77796892e-01 + 4.80205367e-01 9.16062448e-01 1.55496440e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280648e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078316 103.28985023] +beta-B1u nocc = 0 + mo_energy = [6.24748181e-02 1.97642544e-01 8.02064031e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748181e-02 1.97642544e-01 8.02064031e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747471603446 LUMO = 0.143080745691933 + mo_energy = [-5.21747472e-01 1.43080746e-01 7.30615892e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414469e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383855366 Ecoul = 28.429073994464844 +cycle= 12 E= -74.8176898440888 delta_E= 5.68e-14 |g|= 5.65e-09 |ddm|= 2.6e-09 + CPU time for cycle= 12 1.90 sec, wall time 0.30 sec +diis-norm(errvec)=7.99469e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.77926698e-16 -4.08062826e-02 3.19260209e-01 3.57951251e-01 + 3.59478464e-01 1.16222007e-07 9.47564614e-07 -1.52609060e-04 + 4.26790379e-03] +alpha HOMO (B3u) = -0.611672790700257 LUMO (B1u) = 0.13221031459384 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547609221 LUMO = 0.135707429543221 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820969e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948656e+00 3.71231817e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376672e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666938 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088978184953 LUMO = 0.13221031459384 + mo_energy = [-7.11088978e-01 1.32210315e-01 6.75828421e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897818498 LUMO = 0.132210314593852 + mo_energy = [-7.11088978e-01 1.32210315e-01 6.75828421e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790700257 LUMO = 0.139928169846183 + mo_energy = [-6.11672791e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960472e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145754687 LUMO = 0.146345152547891 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796892e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748184e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748184e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747471006578 LUMO = 0.14308074568987 + mo_energy = [-5.21747471e-01 1.43080746e-01 7.30615892e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638372336 Ecoul = 28.429073993144677 +cycle= 13 E= -74.8176898440889 delta_E= -1.14e-13 |g|= 3.98e-09 |ddm|= 1.03e-09 + CPU time for cycle= 13 6.58 sec, wall time 1.10 sec +diis-norm(errvec)=5.63003e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.25558161e-16 -3.09838345e-02 2.34631695e-01 2.63532697e-01 + 2.64636866e-01 2.65009800e-01 2.34146874e-06 -1.24265710e-04 + 3.29469997e-03] +alpha HOMO (B3u) = -0.611672790549721 LUMO (B1u) = 0.132210314616324 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865476051288 LUMO = 0.135707429578001 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820969e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231817e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376672e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088977794051 LUMO = 0.132210314616324 + mo_energy = [-7.11088978e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088977794031 LUMO = 0.13221031461636 + mo_energy = [-7.11088978e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790549721 LUMO = 0.139928169833363 + mo_energy = [-6.11672791e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960472e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145716664 LUMO = 0.146345152591218 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796892e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748185e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748185e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470749785 LUMO = 0.143080745685727 + mo_energy = [-5.21747471e-01 1.43080746e-01 7.30615892e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383668191 Ecoul = 28.429073992593047 +cycle= 14 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 3.12e-09 |ddm|= 5.44e-10 + CPU time for cycle= 14 2.89 sec, wall time 0.50 sec +diis-norm(errvec)=4.41037e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.80906517e-16 -2.47769340e-02 1.85257961e-01 2.08455581e-01 + 2.09289831e-01 2.09561214e-01 2.09695414e-01 -9.06961862e-05 + 2.60762871e-03] +alpha HOMO (B3u) = -0.611672790534963 LUMO (B2u) = 0.132210314629667 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865476027433 LUMO = 0.135707429599742 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820969e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231817e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088977518859 LUMO = 0.132210314629685 + mo_energy = [-7.11088978e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088977518863 LUMO = 0.132210314629667 + mo_energy = [-7.11088978e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790534963 LUMO = 0.139928169823479 + mo_energy = [-6.11672791e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960472e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145685834 LUMO = 0.146345152613243 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796892e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748186e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748186e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470404598 LUMO = 0.143080745692454 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383603503 Ecoul = 28.429073991946126 +cycle= 15 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 2.58e-09 |ddm|= 2.79e-10 + CPU time for cycle= 15 9.11 sec, wall time 1.50 sec +diis-norm(errvec)=3.64899e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.12172710e-15 -1.70745011e-02 1.55703360e-01 1.71524095e-01 + 1.71947863e-01 1.72096215e-01 1.72171345e-01 1.72213138e-01 + 1.41848500e-03] +alpha HOMO (B3u) = -0.611672788052444 LUMO (B2u) = 0.132210314628239 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475932369 LUMO = 0.135707429557129 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088977169716 LUMO = 0.132210314628248 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088977169719 LUMO = 0.132210314628239 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672788052444 LUMO = 0.139928169916314 + mo_energy = [-6.11672788e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191313e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145694088 LUMO = 0.146345152724759 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796892e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747471857077 LUMO = 0.143080745624248 + mo_energy = [-5.21747472e-01 1.43080746e-01 7.30615892e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638352016 Ecoul = 28.429073991112702 +cycle= 16 E= -74.8176898440889 delta_E= 0 |g|= 3.09e-09 |ddm|= 5.61e-09 + CPU time for cycle= 16 1.81 sec, wall time 0.30 sec +diis-norm(errvec)=4.36694e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.85046508e-16 -6.96366535e-03 1.37758191e-01 1.44748518e-01 + 1.44842403e-01 1.44879089e-01 1.44897658e-01 1.44906908e-01 + 1.44930898e-01] +alpha HOMO (B3u) = -0.611672789278119 LUMO (B2u) = 0.132210314672094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475913207 LUMO = 0.135707429663465 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976848484 LUMO = 0.132210314672108 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976848455 LUMO = 0.132210314672094 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672789278119 LUMO = 0.139928169859339 + mo_energy = [-6.11672789e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145652929 LUMO = 0.146345152750438 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748188e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748188e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747150952 LUMO = 0.143080745625069 + mo_energy = [-5.21747472e-01 1.43080746e-01 7.30615892e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383463677 Ecoul = 28.429073990547884 +cycle= 17 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 3.15e-09 |ddm|= 4.09e-09 + CPU time for cycle= 17 2.40 sec, wall time 0.40 sec +diis-norm(errvec)=4.44937e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 2.82317860e-16 1.49989596e-01 -3.34527082e-02 1.37484297e-01 + 1.45503053e-01 1.48474543e-01 1.50011487e-01 1.50968205e-01 + 1.51021528e-01] +alpha HOMO (B3u) = -0.611672789604986 LUMO (B2u) = 0.13221031470437 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475885599 LUMO = 0.135707429665354 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068778 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120778] +alpha-B1u nocc = 1 HOMO = -0.711088976083156 LUMO = 0.132210314704384 + mo_energy = [-7.11088976e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976083135 LUMO = 0.13221031470437 + mo_energy = [-7.11088976e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672789604986 LUMO = 0.139928169791914 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145598576 LUMO = 0.146345152774043 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090786 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090786 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024783 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748189e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748189e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470368856 LUMO = 0.143080745637815 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383436663 Ecoul = 28.429073990277768 +cycle= 18 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 8.54e-10 |ddm|= 1.11e-09 + CPU time for cycle= 18 6.32 sec, wall time 1.09 sec +diis-norm(errvec)=1.20743e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.91945375e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672789760877 LUMO (B2u) = 0.1322103146794 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475912706 LUMO = 0.135707429685427 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120778] +alpha-B1u nocc = 1 HOMO = -0.711088976617621 LUMO = 0.13221031467942 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976617621 LUMO = 0.1322103146794 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672789760877 LUMO = 0.139928169820011 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145611309 LUMO = 0.146345152714559 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796892e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090786 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090786 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024783 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748188e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748188e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470125336 LUMO = 0.143080745671975 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383431597 Ecoul = 28.42907399022706 +cycle= 19 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 9.82e-10 |ddm|= 1.19e-09 + CPU time for cycle= 19 9.57 sec, wall time 1.60 sec +diis-norm(errvec)=1.38821e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672789893667 LUMO (B2u) = 0.132210314683088 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475916748 LUMO = 0.13570742968849 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976644067 LUMO = 0.132210314683107 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976644056 LUMO = 0.132210314683088 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672789893667 LUMO = 0.139928169811065 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145613162 LUMO = 0.146345152721899 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090786 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090786 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748188e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748188e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747017786 LUMO = 0.143080745665627 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383478729 Ecoul = 28.42907399069837 +cycle= 20 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 7.12e-10 |ddm|= 1.94e-10 + CPU time for cycle= 20 9.55 sec, wall time 1.60 sec +diis-norm(errvec)=1.00632e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672789942751 LUMO (B2u) = 0.132210314685348 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475917772 LUMO = 0.13570742968918 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976652825 LUMO = 0.132210314685371 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976652835 LUMO = 0.132210314685348 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672789942751 LUMO = 0.139928169806956 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145616233 LUMO = 0.146345152726623 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090786 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090786 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748188e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748188e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747024228 LUMO = 0.143080745660119 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383505343 Ecoul = 28.429073990964525 +cycle= 21 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 5.71e-10 |ddm|= 2.03e-10 + CPU time for cycle= 21 9.92 sec, wall time 1.61 sec +diis-norm(errvec)=8.07415e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167278996661 LUMO (B1u) = 0.132210314687227 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475917575 LUMO = 0.135707429689989 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976652015 LUMO = 0.132210314687227 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976651984 LUMO = 0.132210314687237 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167278996661 LUMO = 0.13992816980444 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145618358 LUMO = 0.146345152730406 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470291715 LUMO = 0.143080745655819 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638352243 Ecoul = 28.42907399113543 +cycle= 22 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 4.81e-10 |ddm|= 1.65e-10 + CPU time for cycle= 22 9.56 sec, wall time 1.60 sec +diis-norm(errvec)=6.80276e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167278997822 LUMO (B1u) = 0.132210314688789 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475916873 LUMO = 0.135707429690805 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976647725 LUMO = 0.132210314688789 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976647695 LUMO = 0.13221031468882 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167278997822 LUMO = 0.13992816980262 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145620006 LUMO = 0.146345152733649 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470333988 LUMO = 0.143080745652196 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383535099 Ecoul = 28.42907399126205 +cycle= 23 E= -74.8176898440889 delta_E= -5.68e-14 |g|= 4.21e-10 |ddm|= 1.45e-10 + CPU time for cycle= 23 10.16 sec, wall time 1.70 sec +diis-norm(errvec)=5.95416e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672789970277 LUMO (B1u) = 0.132210314690468 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915058 LUMO = 0.135707429691812 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976636011 LUMO = 0.132210314690468 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976636042 LUMO = 0.132210314690472 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672789970277 LUMO = 0.139928169801613 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145621321 LUMO = 0.146345152737352 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470379476 LUMO = 0.143080745648447 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383544535 Ecoul = 28.42907399135639 +cycle= 24 E= -74.817689844089 delta_E= -2.84e-14 |g|= 3.9e-10 |ddm|= 1.59e-10 + CPU time for cycle= 24 9.93 sec, wall time 1.69 sec +diis-norm(errvec)=5.5091e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790093379 LUMO (B1u) = 0.132210314692733 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547591647 LUMO = 0.135707429697374 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976619784 LUMO = 0.132210314692733 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976619796 LUMO = 0.132210314692734 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790093379 LUMO = 0.139928169795659 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414561748 LUMO = 0.146345152736446 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470288779 LUMO = 0.143080745651136 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638354517 Ecoul = 28.429073991362827 +cycle= 25 E= -74.8176898440889 delta_E= 8.53e-14 |g|= 2.75e-10 |ddm|= 2.89e-10 + CPU time for cycle= 25 9.96 sec, wall time 1.61 sec +diis-norm(errvec)=3.88843e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790136343 LUMO (B2u) = 0.132210314693197 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475917066 LUMO = 0.135707429699139 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976612662 LUMO = 0.132210314693206 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976612647 LUMO = 0.132210314693197 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790136343 LUMO = 0.139928169793473 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145614992 LUMO = 0.146345152735371 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470220575 LUMO = 0.143080745653534 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383544465 Ecoul = 28.429073991355708 +cycle= 26 E= -74.8176898440889 delta_E= -7.11e-14 |g|= 1.78e-10 |ddm|= 1.04e-10 + CPU time for cycle= 26 9.95 sec, wall time 1.70 sec +diis-norm(errvec)=2.5184e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790140269 LUMO (B2u) = 0.132210314693094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475916427 LUMO = 0.135707429701932 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976614229 LUMO = 0.132210314693116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976614216 LUMO = 0.132210314693094 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790140269 LUMO = 0.139928169794065 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145612731 LUMO = 0.146345152734783 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470183024 LUMO = 0.143080745655549 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638354006 Ecoul = 28.429073991311625 +cycle= 27 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.57e-10 |ddm|= 6.89e-11 + CPU time for cycle= 27 9.82 sec, wall time 1.60 sec +diis-norm(errvec)=2.2249e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790140495 LUMO (B1u) = 0.13221031469411 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914906 LUMO = 0.135707429703558 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897659693 LUMO = 0.13221031469411 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976596878 LUMO = 0.132210314694129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790140495 LUMO = 0.139928169793401 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145611232 LUMO = 0.146345152736555 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470172627 LUMO = 0.143080745655234 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538421 Ecoul = 28.42907399129532 +cycle= 28 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 1.32e-10 |ddm|= 1.43e-11 + CPU time for cycle= 28 9.57 sec, wall time 1.60 sec +diis-norm(errvec)=1.87282e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790143095 LUMO (B2u) = 0.132210314694777 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914 LUMO = 0.13570742970457 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976586077 LUMO = 0.1322103146948 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976586058 LUMO = 0.132210314694777 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790143095 LUMO = 0.139928169792875 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145610387 LUMO = 0.146345152737597 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470166272 LUMO = 0.143080745654983 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383537772 Ecoul = 28.429073991288874 +cycle= 29 E= -74.8176898440888 delta_E= 5.68e-14 |g|= 1.16e-10 |ddm|= 1.09e-11 + CPU time for cycle= 29 9.99 sec, wall time 1.70 sec +diis-norm(errvec)=1.64173e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790149246 LUMO (B1u) = 0.132210314695253 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475913538 LUMO = 0.135707429705376 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976579411 LUMO = 0.132210314695253 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976579384 LUMO = 0.132210314695255 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790149246 LUMO = 0.139928169792335 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560978 LUMO = 0.146345152738177 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470159676 LUMO = 0.143080745654935 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383537643 Ecoul = 28.429073991287563 +cycle= 30 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 1.02e-10 |ddm|= 1.26e-11 + CPU time for cycle= 30 10.15 sec, wall time 1.70 sec +diis-norm(errvec)=1.44725e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279015833 LUMO (B1u) = 0.132210314695564 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475913417 LUMO = 0.135707429706027 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976575664 LUMO = 0.132210314695564 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575689 LUMO = 0.132210314695576 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279015833 LUMO = 0.139928169791816 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145609298 LUMO = 0.146345152738458 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470151914 LUMO = 0.143080745655022 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383537798 Ecoul = 28.429073991289137 +cycle= 31 E= -74.8176898440888 delta_E= 1.42e-14 |g|= 8.92e-11 |ddm|= 1.78e-11 + CPU time for cycle= 31 10.19 sec, wall time 1.70 sec +diis-norm(errvec)=1.26079e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279017021 LUMO (B1u) = 0.132210314695742 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475913563 LUMO = 0.135707429706603 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976574301 LUMO = 0.132210314695742 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976574281 LUMO = 0.132210314695769 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279017021 LUMO = 0.139928169791253 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145608855 LUMO = 0.146345152738444 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747014251 LUMO = 0.143080745655239 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538096 Ecoul = 28.429073991292064 +cycle= 32 E= -74.8176898440889 delta_E= -5.68e-14 |g|= 7.53e-11 |ddm|= 2.3e-11 + CPU time for cycle= 32 9.90 sec, wall time 1.61 sec +diis-norm(errvec)=1.06528e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790185349 LUMO (B2u) = 0.132210314695864 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475913987 LUMO = 0.135707429707105 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976575036 LUMO = 0.132210314695871 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575036 LUMO = 0.132210314695864 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790185349 LUMO = 0.139928169790673 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560839 LUMO = 0.146345152738142 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470130228 LUMO = 0.143080745655778 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538409 Ecoul = 28.42907399129518 +cycle= 33 E= -74.8176898440889 delta_E= 0 |g|= 5.94e-11 |ddm|= 2.99e-11 + CPU time for cycle= 33 9.84 sec, wall time 1.69 sec +diis-norm(errvec)=8.40162e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790193641 LUMO (B1u) = 0.132210314695875 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914256 LUMO = 0.135707429707349 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657621 LUMO = 0.132210314695875 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976576154 LUMO = 0.132210314695906 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790193641 LUMO = 0.139928169790444 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145608147 LUMO = 0.146345152737994 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470123263 LUMO = 0.14308074565606 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538782 Ecoul = 28.429073991298914 +cycle= 34 E= -74.8176898440889 delta_E= 0 |g|= 5.02e-11 |ddm|= 1.38e-11 + CPU time for cycle= 34 9.37 sec, wall time 1.51 sec +diis-norm(errvec)=7.09529e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790199254 LUMO (B1u) = 0.132210314695932 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914415 LUMO = 0.135707429707558 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976576817 LUMO = 0.132210314695932 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976576862 LUMO = 0.132210314695953 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790199254 LUMO = 0.139928169790216 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145607992 LUMO = 0.14634515273794 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470119432 LUMO = 0.14308074565622 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539128 Ecoul = 28.429073991302367 +cycle= 35 E= -74.8176898440889 delta_E= 0 |g|= 4.45e-11 |ddm|= 9.72e-12 + CPU time for cycle= 35 9.20 sec, wall time 1.59 sec +diis-norm(errvec)=6.29968e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790203667 LUMO (B1u) = 0.132210314696001 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914487 LUMO = 0.135707429707739 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976576286 LUMO = 0.132210314696001 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976576258 LUMO = 0.132210314696033 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790203667 LUMO = 0.13992816978998 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145607855 LUMO = 0.146345152738008 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470116709 LUMO = 0.143080745656278 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539332 Ecoul = 28.42907399130437 +cycle= 36 E= -74.817689844089 delta_E= -5.68e-14 |g|= 4.01e-11 |ddm|= 8.36e-12 + CPU time for cycle= 36 10.00 sec, wall time 1.61 sec +diis-norm(errvec)=5.66947e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790207695 LUMO (B2u) = 0.132210314696056 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914538 LUMO = 0.135707429707905 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976575867 LUMO = 0.132210314696074 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575826 LUMO = 0.132210314696056 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790207695 LUMO = 0.1399281697898 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145607698 LUMO = 0.146345152737957 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470113606 LUMO = 0.143080745656342 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539386 Ecoul = 28.429073991304925 +cycle= 37 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 3.59e-11 |ddm|= 8.16e-12 + CPU time for cycle= 37 9.58 sec, wall time 1.60 sec +diis-norm(errvec)=5.07976e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790211547 LUMO (B2u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914618 LUMO = 0.135707429708085 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976575548 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575568 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790211547 LUMO = 0.139928169789661 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145607532 LUMO = 0.146345152737951 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470110181 LUMO = 0.143080745656454 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539364 Ecoul = 28.429073991304755 +cycle= 38 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 3.18e-11 |ddm|= 8.03e-12 + CPU time for cycle= 38 9.92 sec, wall time 1.69 sec +diis-norm(errvec)=4.50257e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790215159 LUMO (B1u) = 0.13221031469614 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759147 LUMO = 0.135707429708194 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976575452 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575459 LUMO = 0.132210314696166 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790215159 LUMO = 0.139928169789524 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145607368 LUMO = 0.146345152737918 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470106717 LUMO = 0.14308074565661 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539312 Ecoul = 28.42907399130424 +cycle= 39 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 2.79e-11 |ddm|= 7.75e-12 + CPU time for cycle= 39 10.01 sec, wall time 1.70 sec +diis-norm(errvec)=3.95005e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790218462 LUMO (B1u) = 0.13221031469616 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914788 LUMO = 0.135707429708345 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976575511 LUMO = 0.13221031469616 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575453 LUMO = 0.132210314696193 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790218462 LUMO = 0.139928169789417 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145607216 LUMO = 0.146345152737872 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470103421 LUMO = 0.143080745656767 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353923 Ecoul = 28.429073991303426 +cycle= 40 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 2.43e-11 |ddm|= 7.13e-12 + CPU time for cycle= 40 9.84 sec, wall time 1.61 sec +diis-norm(errvec)=3.44015e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790221287 LUMO (B1u) = 0.132210314696188 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914869 LUMO = 0.135707429708403 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657557 LUMO = 0.132210314696188 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575607 LUMO = 0.132210314696191 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790221287 LUMO = 0.139928169789288 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145607078 LUMO = 0.146345152737803 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470100571 LUMO = 0.143080745656923 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539179 Ecoul = 28.429073991302907 +cycle= 41 E= -74.8176898440889 delta_E= 0 |g|= 2.12e-11 |ddm|= 6.36e-12 + CPU time for cycle= 41 9.84 sec, wall time 1.60 sec +diis-norm(errvec)=3.00473e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790223392 LUMO (B1u) = 0.132210314696177 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914923 LUMO = 0.135707429708483 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976575689 LUMO = 0.132210314696177 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575679 LUMO = 0.132210314696203 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790223392 LUMO = 0.139928169789222 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606979 LUMO = 0.146345152737711 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470098438 LUMO = 0.143080745656992 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539119 Ecoul = 28.42907399130234 +cycle= 42 E= -74.8176898440888 delta_E= 2.84e-14 |g|= 1.89e-11 |ddm|= 4.76e-12 + CPU time for cycle= 42 10.80 sec, wall time 1.80 sec +diis-norm(errvec)=2.67409e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790225255 LUMO (B1u) = 0.132210314696195 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475914977 LUMO = 0.135707429708568 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976575754 LUMO = 0.132210314696195 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575746 LUMO = 0.132210314696196 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790225255 LUMO = 0.139928169789169 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606898 LUMO = 0.146345152737726 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470096716 LUMO = 0.143080745657051 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539096 Ecoul = 28.429073991302076 +cycle= 43 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 1.7e-11 |ddm|= 4.01e-12 + CPU time for cycle= 43 9.60 sec, wall time 1.60 sec +diis-norm(errvec)=2.39973e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790226925 LUMO (B2u) = 0.132210314696207 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915036 LUMO = 0.135707429708635 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976575884 LUMO = 0.132210314696222 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575887 LUMO = 0.132210314696207 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790226925 LUMO = 0.139928169789094 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606832 LUMO = 0.146345152737692 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470095192 LUMO = 0.143080745657164 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539072 Ecoul = 28.429073991301827 +cycle= 44 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 1.52e-11 |ddm|= 3.72e-12 + CPU time for cycle= 44 9.58 sec, wall time 1.60 sec +diis-norm(errvec)=2.1532e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790228489 LUMO (B1u) = 0.132210314696175 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915087 LUMO = 0.135707429708659 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976576069 LUMO = 0.132210314696175 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976575995 LUMO = 0.132210314696183 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790228489 LUMO = 0.139928169789043 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606771 LUMO = 0.146345152737652 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470093773 LUMO = 0.143080745657189 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353906 Ecoul = 28.42907399130167 +cycle= 45 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 1.36e-11 |ddm|= 3.53e-12 + CPU time for cycle= 45 9.61 sec, wall time 1.60 sec +diis-norm(errvec)=1.92519e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790229916 LUMO (B1u) = 0.132210314696182 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915144 LUMO = 0.135707429708714 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976576224 LUMO = 0.132210314696182 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976576213 LUMO = 0.132210314696193 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790229916 LUMO = 0.139928169789004 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606709 LUMO = 0.146345152737606 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470092434 LUMO = 0.143080745657273 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539048 Ecoul = 28.4290739913015 +cycle= 46 E= -74.817689844089 delta_E= -5.68e-14 |g|= 1.21e-11 |ddm|= 3.25e-12 + CPU time for cycle= 46 10.39 sec, wall time 1.79 sec +diis-norm(errvec)=1.71123e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790231202 LUMO (B1u) = 0.132210314696191 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915188 LUMO = 0.135707429708742 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976576409 LUMO = 0.132210314696191 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976576383 LUMO = 0.13221031469621 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790231202 LUMO = 0.13992816978897 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606658 LUMO = 0.146345152737628 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470091223 LUMO = 0.143080745657372 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539038 Ecoul = 28.429073991301415 +cycle= 47 E= -74.817689844089 delta_E= 2.84e-14 |g|= 1.07e-11 |ddm|= 3.05e-12 + CPU time for cycle= 47 9.83 sec, wall time 1.61 sec +diis-norm(errvec)=1.51723e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790232291 LUMO (B1u) = 0.132210314696173 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915234 LUMO = 0.135707429708766 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657659 LUMO = 0.132210314696173 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976576564 LUMO = 0.132210314696175 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790232291 LUMO = 0.139928169788929 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606612 LUMO = 0.146345152737562 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470090163 LUMO = 0.143080745657389 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383539028 Ecoul = 28.429073991301316 +cycle= 48 E= -74.817689844089 delta_E= 0 |g|= 9.52e-12 |ddm|= 2.72e-12 + CPU time for cycle= 48 8.65 sec, wall time 1.40 sec +diis-norm(errvec)=1.34901e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790233231 LUMO (B2u) = 0.132210314696187 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915267 LUMO = 0.135707429708789 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976576732 LUMO = 0.132210314696202 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976576724 LUMO = 0.132210314696187 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790233231 LUMO = 0.139928169788895 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606571 LUMO = 0.146345152737528 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470089221 LUMO = 0.143080745657428 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538994 Ecoul = 28.42907399130106 +cycle= 49 E= -74.8176898440889 delta_E= 8.53e-14 |g|= 8.49e-12 |ddm|= 2.36e-12 + CPU time for cycle= 49 1.83 sec, wall time 0.30 sec +diis-norm(errvec)=1.20208e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790234022 LUMO (B2u) = 0.132210314696184 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915299 LUMO = 0.135707429708831 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976576874 LUMO = 0.13221031469619 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976576867 LUMO = 0.132210314696184 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790234022 LUMO = 0.139928169788867 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606539 LUMO = 0.146345152737518 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008845 LUMO = 0.1430807456575 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538983 Ecoul = 28.429073991300896 +cycle= 50 E= -74.8176898440889 delta_E= -5.68e-14 |g|= 7.62e-12 |ddm|= 2.07e-12 + CPU time for cycle= 50 1.79 sec, wall time 0.30 sec +diis-norm(errvec)=1.08258e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279023477 LUMO (B1u) = 0.132210314696187 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915339 LUMO = 0.135707429708839 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976576977 LUMO = 0.132210314696187 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976576979 LUMO = 0.132210314696197 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279023477 LUMO = 0.139928169788857 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606515 LUMO = 0.146345152737469 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470087723 LUMO = 0.14308074565752 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538971 Ecoul = 28.42907399130072 +cycle= 51 E= -74.817689844089 delta_E= -5.68e-14 |g|= 6.82e-12 |ddm|= 1.87e-12 + CPU time for cycle= 51 9.31 sec, wall time 1.60 sec +diis-norm(errvec)=9.70966e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790235401 LUMO (B1u) = 0.132210314696177 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915358 LUMO = 0.135707429708829 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577106 LUMO = 0.132210314696177 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577129 LUMO = 0.132210314696193 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790235401 LUMO = 0.139928169788812 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606483 LUMO = 0.146345152737505 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470087072 LUMO = 0.143080745657579 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538971 Ecoul = 28.429073991300772 +cycle= 52 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 6.09e-12 |ddm|= 1.72e-12 + CPU time for cycle= 52 9.82 sec, wall time 1.60 sec +diis-norm(errvec)=8.64758e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790235969 LUMO (B2u) = 0.132210314696173 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915384 LUMO = 0.135707429708862 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577241 LUMO = 0.132210314696173 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577231 LUMO = 0.132210314696173 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790235969 LUMO = 0.139928169788821 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606456 LUMO = 0.146345152737458 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470086481 LUMO = 0.143080745657603 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538954 Ecoul = 28.429073991300598 +cycle= 53 E= -74.8176898440889 delta_E= 0 |g|= 5.49e-12 |ddm|= 1.48e-12 + CPU time for cycle= 53 9.57 sec, wall time 1.60 sec +diis-norm(errvec)=7.80512e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790236491 LUMO (B1u) = 0.132210314696162 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915403 LUMO = 0.135707429708892 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577337 LUMO = 0.132210314696162 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577329 LUMO = 0.132210314696178 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790236491 LUMO = 0.139928169788784 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606439 LUMO = 0.14634515273745 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470085975 LUMO = 0.143080745657616 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538954 Ecoul = 28.429073991300527 +cycle= 54 E= -74.817689844089 delta_E= -7.11e-14 |g|= 4.85e-12 |ddm|= 1.38e-12 + CPU time for cycle= 54 9.62 sec, wall time 1.60 sec +diis-norm(errvec)=6.91659e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790236916 LUMO (B1u) = 0.132210314696177 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915427 LUMO = 0.135707429708891 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577458 LUMO = 0.132210314696177 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577454 LUMO = 0.132210314696188 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790236916 LUMO = 0.139928169788798 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606414 LUMO = 0.146345152737416 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008551 LUMO = 0.143080745657653 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538929 Ecoul = 28.429073991300317 +cycle= 55 E= -74.817689844089 delta_E= 4.26e-14 |g|= 4.41e-12 |ddm|= 1.21e-12 + CPU time for cycle= 55 9.57 sec, wall time 1.60 sec +diis-norm(errvec)=6.24472e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790237348 LUMO (B2u) = 0.132210314696144 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915443 LUMO = 0.135707429708912 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577513 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577543 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790237348 LUMO = 0.139928169788775 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606392 LUMO = 0.146345152737411 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470085116 LUMO = 0.143080745657668 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538903 Ecoul = 28.42907399130015 +cycle= 56 E= -74.8176898440889 delta_E= 9.95e-14 |g|= 3.94e-12 |ddm|= 1.17e-12 + CPU time for cycle= 56 9.58 sec, wall time 1.60 sec +diis-norm(errvec)=5.52723e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790237677 LUMO (B1u) = 0.132210314696143 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915455 LUMO = 0.135707429708913 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577634 LUMO = 0.132210314696143 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577596 LUMO = 0.132210314696148 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790237677 LUMO = 0.139928169788777 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606377 LUMO = 0.146345152737399 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470084702 LUMO = 0.143080745657694 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538926 Ecoul = 28.42907399130027 +cycle= 57 E= -74.817689844089 delta_E= -1.14e-13 |g|= 3.54e-12 |ddm|= 9.52e-13 + CPU time for cycle= 57 9.99 sec, wall time 1.69 sec +diis-norm(errvec)=5.37344e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790237956 LUMO (B2u) = 0.132210314696157 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915474 LUMO = 0.135707429708918 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577708 LUMO = 0.132210314696178 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577703 LUMO = 0.132210314696157 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790237956 LUMO = 0.139928169788755 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606369 LUMO = 0.146345152737429 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470084405 LUMO = 0.143080745657694 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538906 Ecoul = 28.429073991300108 +cycle= 58 E= -74.817689844089 delta_E= 2.84e-14 |g|= 3.11e-12 |ddm|= 8.6e-13 + CPU time for cycle= 58 6.33 sec, wall time 1.01 sec +diis-norm(errvec)=4.4291e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790238251 LUMO (B2u) = 0.132210314696153 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915488 LUMO = 0.135707429708931 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577757 LUMO = 0.132210314696174 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577744 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790238251 LUMO = 0.139928169788721 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606352 LUMO = 0.146345152737359 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470084135 LUMO = 0.143080745657722 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538886 Ecoul = 28.429073991299934 +cycle= 59 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 2.94e-12 |ddm|= 1.54e-12 + CPU time for cycle= 59 1.79 sec, wall time 0.30 sec +diis-norm(errvec)=4.12691e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790238497 LUMO (B1u) = 0.13221031469614 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915494 LUMO = 0.135707429708935 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577835 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577851 LUMO = 0.132210314696172 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790238497 LUMO = 0.139928169788739 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606342 LUMO = 0.146345152737366 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008387 LUMO = 0.143080745657753 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538885 Ecoul = 28.42907399129997 +cycle= 60 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 2.56e-12 |ddm|= 1.01e-12 + CPU time for cycle= 60 2.41 sec, wall time 0.40 sec +diis-norm(errvec)=3.63253e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790238689 LUMO (B2u) = 0.13221031469615 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915512 LUMO = 0.13570742970891 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577893 LUMO = 0.13221031469618 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577856 LUMO = 0.13221031469615 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790238689 LUMO = 0.139928169788733 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606329 LUMO = 0.146345152737399 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470083638 LUMO = 0.143080745657748 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538889 Ecoul = 28.42907399129993 +cycle= 61 E= -74.817689844089 delta_E= -8.53e-14 |g|= 2.32e-12 |ddm|= 6.3e-13 + CPU time for cycle= 61 2.39 sec, wall time 0.40 sec +diis-norm(errvec)=3.32023e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279023893 LUMO (B2u) = 0.132210314696155 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915518 LUMO = 0.135707429708945 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577892 LUMO = 0.132210314696175 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577934 LUMO = 0.132210314696155 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279023893 LUMO = 0.139928169788755 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606321 LUMO = 0.146345152737377 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470083437 LUMO = 0.143080745657782 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538878 Ecoul = 28.429073991299852 +cycle= 62 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 2.06e-12 |ddm|= 9.59e-13 + CPU time for cycle= 62 1.80 sec, wall time 0.30 sec +diis-norm(errvec)=3.11355e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790239097 LUMO (B2u) = 0.132210314696139 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915529 LUMO = 0.135707429708948 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976577993 LUMO = 0.132210314696149 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976577998 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790239097 LUMO = 0.139928169788736 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606316 LUMO = 0.146345152737365 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470083229 LUMO = 0.143080745657787 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538863 Ecoul = 28.429073991299767 +cycle= 63 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 1.83e-12 |ddm|= 5.76e-13 + CPU time for cycle= 63 5.92 sec, wall time 1.00 sec +diis-norm(errvec)=2.56184e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790239248 LUMO (B2u) = 0.132210314696146 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915531 LUMO = 0.135707429708951 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578046 LUMO = 0.132210314696149 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578025 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790239248 LUMO = 0.139928169788707 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606313 LUMO = 0.146345152737385 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470083079 LUMO = 0.143080745657787 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538876 Ecoul = 28.42907399129981 +cycle= 64 E= -74.817689844089 delta_E= -8.53e-14 |g|= 1.7e-12 |ddm|= 9.35e-13 + CPU time for cycle= 64 9.87 sec, wall time 1.70 sec +diis-norm(errvec)=2.69091e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790239388 LUMO (B1u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915542 LUMO = 0.135707429708935 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657808 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578049 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790239388 LUMO = 0.139928169788721 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606296 LUMO = 0.146345152737376 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082931 LUMO = 0.143080745657809 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538875 Ecoul = 28.429073991299763 +cycle= 65 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.59e-12 |ddm|= 8.66e-13 + CPU time for cycle= 65 10.54 sec, wall time 1.71 sec +diis-norm(errvec)=2.21941e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790239501 LUMO (B2u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915545 LUMO = 0.135707429708918 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578096 LUMO = 0.132210314696143 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578117 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790239501 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606292 LUMO = 0.146345152737407 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082789 LUMO = 0.143080745657818 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.429073991299603 +cycle= 66 E= -74.8176898440889 delta_E= 8.53e-14 |g|= 1.41e-12 |ddm|= 8.4e-13 + CPU time for cycle= 66 10.70 sec, wall time 1.80 sec +diis-norm(errvec)=2.24024e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790239626 LUMO (B2u) = 0.132210314696127 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547591555 LUMO = 0.135707429708959 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578131 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578149 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790239626 LUMO = 0.139928169788689 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560629 LUMO = 0.146345152737341 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082658 LUMO = 0.143080745657837 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353888 Ecoul = 28.429073991299813 +cycle= 67 E= -74.817689844089 delta_E= -8.53e-14 |g|= 1.41e-12 |ddm|= 3.78e-13 + CPU time for cycle= 67 10.04 sec, wall time 1.70 sec +diis-norm(errvec)=1.92477e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790239695 LUMO (B2u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915557 LUMO = 0.135707429708941 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578132 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578176 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790239695 LUMO = 0.139928169788717 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606281 LUMO = 0.146345152737368 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082575 LUMO = 0.14308074565782 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538878 Ecoul = 28.429073991299788 +cycle= 68 E= -74.817689844089 delta_E= 0 |g|= 1.21e-12 |ddm|= 1.1e-12 + CPU time for cycle= 68 10.21 sec, wall time 1.70 sec +diis-norm(errvec)=1.61897e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790239769 LUMO (B1u) = 0.132210314696147 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915559 LUMO = 0.135707429708944 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578209 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578196 LUMO = 0.132210314696155 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790239769 LUMO = 0.139928169788712 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606283 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082461 LUMO = 0.143080745657833 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538863 Ecoul = 28.42907399129969 +cycle= 69 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 1.26e-12 |ddm|= 8.28e-13 + CPU time for cycle= 69 9.50 sec, wall time 1.59 sec +diis-norm(errvec)=1.45955e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790239878 LUMO (B1u) = 0.132210314696135 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915566 LUMO = 0.135707429708955 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578214 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578226 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790239878 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560628 LUMO = 0.14634515273739 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082391 LUMO = 0.143080745657839 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.42907399129961 +cycle= 70 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 1.77e-12 |ddm|= 5.5e-13 + CPU time for cycle= 70 4.61 sec, wall time 0.71 sec +diis-norm(errvec)=2.06956e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790239912 LUMO (B2u) = 0.132210314696115 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915565 LUMO = 0.135707429708943 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578254 LUMO = 0.132210314696157 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578242 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790239912 LUMO = 0.139928169788707 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606274 LUMO = 0.146345152737366 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082331 LUMO = 0.14308074565785 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538862 Ecoul = 28.429073991299667 +cycle= 71 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.18e-12 |ddm|= 4.38e-13 + CPU time for cycle= 71 1.80 sec, wall time 0.30 sec +diis-norm(errvec)=1.50256e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790239971 LUMO (B2u) = 0.132210314696131 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915571 LUMO = 0.135707429708932 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578247 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578262 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790239971 LUMO = 0.139928169788701 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606273 LUMO = 0.146345152737339 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082226 LUMO = 0.143080745657841 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538878 Ecoul = 28.429073991299774 +cycle= 72 E= -74.817689844089 delta_E= -4.26e-14 |g|= 1.14e-12 |ddm|= 5.4e-13 + CPU time for cycle= 72 1.92 sec, wall time 0.39 sec +diis-norm(errvec)=1.259e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240063 LUMO (B1u) = 0.132210314696116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915569 LUMO = 0.13570742970898 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578277 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578263 LUMO = 0.132210314696154 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240063 LUMO = 0.139928169788711 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606265 LUMO = 0.146345152737351 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082159 LUMO = 0.143080745657854 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538859 Ecoul = 28.429073991299653 +cycle= 73 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 1.22e-12 |ddm|= 1.09e-12 + CPU time for cycle= 73 2.31 sec, wall time 0.32 sec +diis-norm(errvec)=1.95395e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240097 LUMO (B2u) = 0.132210314696102 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915573 LUMO = 0.13570742970895 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578264 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578291 LUMO = 0.132210314696102 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240097 LUMO = 0.139928169788686 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560627 LUMO = 0.146345152737363 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082116 LUMO = 0.143080745657823 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538859 Ecoul = 28.429073991299635 +cycle= 74 E= -74.817689844089 delta_E= -2.84e-14 |g|= 9.09e-13 |ddm|= 1.26e-12 + CPU time for cycle= 74 7.90 sec, wall time 1.38 sec +diis-norm(errvec)=1.4848e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240123 LUMO (B1u) = 0.132210314696107 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915577 LUMO = 0.135707429708935 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578299 LUMO = 0.132210314696107 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578268 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240123 LUMO = 0.139928169788726 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606264 LUMO = 0.146345152737319 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082063 LUMO = 0.143080745657848 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538862 Ecoul = 28.429073991299624 +cycle= 75 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.05e-12 |ddm|= 7.57e-13 + CPU time for cycle= 75 10.38 sec, wall time 1.70 sec +diis-norm(errvec)=1.64752e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240166 LUMO (B1u) = 0.132210314696157 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915581 LUMO = 0.135707429708944 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578295 LUMO = 0.132210314696157 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578278 LUMO = 0.132210314696158 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240166 LUMO = 0.139928169788668 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606266 LUMO = 0.146345152737319 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008205 LUMO = 0.143080745657823 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299482 +cycle= 76 E= -74.817689844089 delta_E= 2.84e-14 |g|= 1.56e-12 |ddm|= 1.7e-12 + CPU time for cycle= 76 10.29 sec, wall time 1.70 sec +diis-norm(errvec)=2.41098e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240197 LUMO (B1u) = 0.132210314696136 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547591558 LUMO = 0.135707429709015 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578296 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578315 LUMO = 0.132210314696161 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240197 LUMO = 0.139928169788724 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606255 LUMO = 0.146345152737336 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470082 LUMO = 0.143080745657856 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.42907399129954 +cycle= 77 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 8.06e-13 |ddm|= 1.07e-12 + CPU time for cycle= 77 10.13 sec, wall time 1.70 sec +diis-norm(errvec)=1.83611e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240224 LUMO (B2u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915585 LUMO = 0.135707429709027 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578335 LUMO = 0.132210314696166 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578299 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240224 LUMO = 0.139928169788708 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560626 LUMO = 0.146345152737325 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008198 LUMO = 0.143080745657857 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299482 +cycle= 78 E= -74.8176898440889 delta_E= 0 |g|= 1.02e-12 |ddm|= 6.62e-13 + CPU time for cycle= 78 10.13 sec, wall time 1.70 sec +diis-norm(errvec)=1.87865e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240256 LUMO (B1u) = 0.132210314696143 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915582 LUMO = 0.13570742970894 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578329 LUMO = 0.132210314696143 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578335 LUMO = 0.132210314696149 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240256 LUMO = 0.139928169788704 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606257 LUMO = 0.146345152737357 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081933 LUMO = 0.143080745657868 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299624 +cycle= 79 E= -74.8176898440889 delta_E= 0 |g|= 1.12e-12 |ddm|= 5.04e-13 + CPU time for cycle= 79 9.86 sec, wall time 1.60 sec +diis-norm(errvec)=1.55219e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240262 LUMO (B1u) = 0.132210314696101 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915585 LUMO = 0.135707429708994 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578343 LUMO = 0.132210314696101 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578358 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240262 LUMO = 0.139928169788695 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606255 LUMO = 0.146345152737337 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081904 LUMO = 0.143080745657888 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.429073991299568 +cycle= 80 E= -74.8176898440889 delta_E= 0 |g|= 1.16e-12 |ddm|= 5.81e-13 + CPU time for cycle= 80 9.61 sec, wall time 1.60 sec +diis-norm(errvec)=2.45365e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240323 LUMO (B1u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915588 LUMO = 0.135707429708967 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578372 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578352 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240323 LUMO = 0.139928169788693 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606255 LUMO = 0.146345152737336 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081858 LUMO = 0.143080745657876 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129958 +cycle= 81 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 8e-13 |ddm|= 4.87e-13 + CPU time for cycle= 81 9.84 sec, wall time 1.69 sec +diis-norm(errvec)=1.16557e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240313 LUMO (B2u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915583 LUMO = 0.13570742970895 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578384 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657837 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240313 LUMO = 0.139928169788703 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606255 LUMO = 0.146345152737348 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008182 LUMO = 0.143080745657865 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353886 Ecoul = 28.429073991299674 +cycle= 82 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 1.05e-12 |ddm|= 1.58e-12 + CPU time for cycle= 82 9.66 sec, wall time 1.60 sec +diis-norm(errvec)=1.38331e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240389 LUMO (B2u) = 0.132210314696145 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915584 LUMO = 0.135707429708988 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578395 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578365 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240389 LUMO = 0.139928169788679 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606257 LUMO = 0.146345152737324 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081828 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299564 +cycle= 83 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 4.92e-13 |ddm|= 1.14e-12 + CPU time for cycle= 83 2.16 sec, wall time 0.31 sec +diis-norm(errvec)=9.04844e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240354 LUMO (B1u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547591558 LUMO = 0.135707429708983 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578376 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578379 LUMO = 0.132210314696142 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240354 LUMO = 0.139928169788697 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737341 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081813 LUMO = 0.143080745657864 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129949 +cycle= 84 E= -74.8176898440889 delta_E= -7.11e-14 |g|= 7.13e-13 |ddm|= 5.13e-13 + CPU time for cycle= 84 1.84 sec, wall time 0.30 sec +diis-norm(errvec)=5.40437e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024039 LUMO (B2u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915589 LUMO = 0.135707429708955 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578389 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578372 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024039 LUMO = 0.13992816978869 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.14634515273733 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081804 LUMO = 0.143080745657866 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538859 Ecoul = 28.42907399129961 +cycle= 85 E= -74.817689844089 delta_E= -4.26e-14 |g|= 5.75e-13 |ddm|= 7.03e-13 + CPU time for cycle= 85 1.73 sec, wall time 0.30 sec +diis-norm(errvec)=9.65425e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240339 LUMO (B2u) = 0.132210314696131 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.13570742970898 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657839 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657839 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240339 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606252 LUMO = 0.146345152737319 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081768 LUMO = 0.143080745657878 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.429073991299575 +cycle= 86 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 6.66e-13 |ddm|= 5.71e-13 + CPU time for cycle= 86 1.86 sec, wall time 0.30 sec +diis-norm(errvec)=5.8604e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024042 LUMO (B2u) = 0.132210314696108 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429709002 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578391 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578383 LUMO = 0.132210314696108 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024042 LUMO = 0.139928169788674 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606251 LUMO = 0.146345152737278 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081755 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299553 +cycle= 87 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 7.79e-13 |ddm|= 1.83e-13 + CPU time for cycle= 87 1.79 sec, wall time 0.30 sec +diis-norm(errvec)=1.17547e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.6116727902404 LUMO (B1u) = 0.132210314696133 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708995 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578376 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578372 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.6116727902404 LUMO = 0.139928169788702 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606255 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081763 LUMO = 0.143080745657868 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.429073991299425 +cycle= 88 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 5.42e-13 |ddm|= 4.77e-13 + CPU time for cycle= 88 10.49 sec, wall time 1.80 sec +diis-norm(errvec)=7.62575e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024043 LUMO (B1u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547591559 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578395 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024043 LUMO = 0.139928169788708 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.1463451527373 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081734 LUMO = 0.143080745657887 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299482 +cycle= 89 E= -74.8176898440889 delta_E= 0 |g|= 3.27e-13 |ddm|= 5.34e-13 + CPU time for cycle= 89 9.60 sec, wall time 1.60 sec +diis-norm(errvec)=8.75161e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240411 LUMO (B2u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.13570742970897 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578364 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578395 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240411 LUMO = 0.139928169788686 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737362 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081741 LUMO = 0.143080745657861 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299457 +cycle= 90 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 9.91e-13 |ddm|= 1.49e-13 + CPU time for cycle= 90 2.60 sec, wall time 0.40 sec +diis-norm(errvec)=1.13347e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240395 LUMO (B2u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708925 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578386 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240395 LUMO = 0.139928169788722 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737337 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081743 LUMO = 0.143080745657852 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.42907399129954 +cycle= 91 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 6.78e-13 |ddm|= 4.29e-13 + CPU time for cycle= 91 9.38 sec, wall time 1.60 sec +diis-norm(errvec)=1.02988e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240444 LUMO (B1u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547591559 LUMO = 0.135707429708988 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578396 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240444 LUMO = 0.13992816978866 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606254 LUMO = 0.146345152737304 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081721 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299546 +cycle= 92 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 6.58e-13 |ddm|= 7.3e-13 + CPU time for cycle= 92 9.85 sec, wall time 1.60 sec +diis-norm(errvec)=9.67047e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240434 LUMO (B1u) = 0.132210314696112 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708958 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.7110889765784 LUMO = 0.132210314696112 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240434 LUMO = 0.139928169788719 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.14634515273733 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081718 LUMO = 0.14308074565789 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.429073991299447 +cycle= 93 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 7.97e-13 |ddm|= 2.36e-13 + CPU time for cycle= 93 9.80 sec, wall time 1.69 sec +diis-norm(errvec)=1.05941e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240472 LUMO (B2u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708988 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578401 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240472 LUMO = 0.139928169788664 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081705 LUMO = 0.14308074565789 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299603 +cycle= 94 E= -74.8176898440889 delta_E= -7.11e-14 |g|= 7.39e-13 |ddm|= 5.11e-13 + CPU time for cycle= 94 10.02 sec, wall time 1.61 sec +diis-norm(errvec)=7.45895e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240442 LUMO (B2u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708986 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578434 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240442 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606252 LUMO = 0.146345152737347 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081706 LUMO = 0.143080745657887 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299465 +cycle= 95 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 5.81e-13 |ddm|= 9.52e-13 + CPU time for cycle= 95 10.17 sec, wall time 1.70 sec +diis-norm(errvec)=8.23729e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024045 LUMO (B2u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915591 LUMO = 0.135707429708965 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.7110889765784 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024045 LUMO = 0.139928169788682 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606253 LUMO = 0.146345152737332 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081689 LUMO = 0.143080745657857 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.42907399129949 +cycle= 96 E= -74.8176898440889 delta_E= 0 |g|= 9.98e-13 |ddm|= 1.93e-13 + CPU time for cycle= 96 10.20 sec, wall time 1.70 sec +diis-norm(errvec)=9.92382e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240478 LUMO (B1u) = 0.132210314696161 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708956 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696161 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578398 LUMO = 0.132210314696175 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240478 LUMO = 0.139928169788686 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737335 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081733 LUMO = 0.143080745657872 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.42907399129944 +cycle= 97 E= -74.817689844089 delta_E= -4.26e-14 |g|= 1.3e-12 |ddm|= 4.68e-13 + CPU time for cycle= 97 10.36 sec, wall time 1.79 sec +diis-norm(errvec)=2.91992e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240443 LUMO (B2u) = 0.132210314696114 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708985 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696114 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240443 LUMO = 0.139928169788706 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737353 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081701 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.429073991299493 +cycle= 98 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 7.21e-13 |ddm|= 1.69e-13 + CPU time for cycle= 98 10.23 sec, wall time 1.70 sec +diis-norm(errvec)=9.7082e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240466 LUMO (B1u) = 0.13221031469614 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708991 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578412 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578398 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240466 LUMO = 0.13992816978868 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737341 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081678 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299525 +cycle= 99 E= -74.817689844089 delta_E= -2.84e-14 |g|= 9.26e-13 |ddm|= 4.49e-13 + CPU time for cycle= 99 9.98 sec, wall time 1.61 sec +diis-norm(errvec)=2.09162e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240473 LUMO (B1u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429709027 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240473 LUMO = 0.139928169788697 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081686 LUMO = 0.143080745657866 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299482 +cycle= 100 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 9.22e-13 |ddm|= 7.7e-13 + CPU time for cycle= 100 9.62 sec, wall time 1.60 sec +diis-norm(errvec)=1.34726e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240472 LUMO (B1u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708968 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578403 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657845 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240472 LUMO = 0.139928169788691 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737343 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081691 LUMO = 0.14308074565789 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299447 +cycle= 101 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 6.59e-13 |ddm|= 6.65e-13 + CPU time for cycle= 101 9.58 sec, wall time 1.60 sec +diis-norm(errvec)=1.67961e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240488 LUMO (B2u) = 0.132210314696105 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708971 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.132210314696105 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240488 LUMO = 0.139928169788723 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737306 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081705 LUMO = 0.143080745657884 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.429073991299525 +cycle= 102 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 8.39e-13 |ddm|= 3.88e-13 + CPU time for cycle= 102 10.11 sec, wall time 1.69 sec +diis-norm(errvec)=7.90125e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240486 LUMO (B1u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708999 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578389 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696159 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240486 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737313 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081687 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299497 +cycle= 103 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 6.51e-13 |ddm|= 3.5e-13 + CPU time for cycle= 103 9.92 sec, wall time 1.70 sec +diis-norm(errvec)=8.40201e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240497 LUMO (B2u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708986 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240497 LUMO = 0.139928169788691 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737334 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081714 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.42907399129946 +cycle= 104 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 4.89e-13 |ddm|= 9.59e-13 + CPU time for cycle= 104 10.21 sec, wall time 1.70 sec +diis-norm(errvec)=7.85813e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240464 LUMO (B2u) = 0.132210314696115 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708968 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696143 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240464 LUMO = 0.139928169788702 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737355 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081648 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.42907399129951 +cycle= 105 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 6.02e-13 |ddm|= 9.65e-13 + CPU time for cycle= 105 9.96 sec, wall time 1.60 sec +diis-norm(errvec)=9.03821e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240482 LUMO (B1u) = 0.132210314696125 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915602 LUMO = 0.13570742970897 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578445 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240482 LUMO = 0.13992816978869 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737317 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081672 LUMO = 0.143080745657895 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.42907399129954 +cycle= 106 E= -74.8176898440889 delta_E= 0 |g|= 3.84e-13 |ddm|= 7.12e-13 + CPU time for cycle= 106 9.86 sec, wall time 1.69 sec +diis-norm(errvec)=8.64711e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240482 LUMO (B1u) = 0.132210314696103 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429709004 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696103 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578454 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240482 LUMO = 0.139928169788728 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606251 LUMO = 0.146345152737322 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.5217474700817 LUMO = 0.143080745657873 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299425 +cycle= 107 E= -74.817689844089 delta_E= -2.84e-14 |g|= 5.82e-13 |ddm|= 2.71e-13 + CPU time for cycle= 107 10.26 sec, wall time 1.70 sec +diis-norm(errvec)=6.42063e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240484 LUMO (B1u) = 0.132210314696129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708978 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240484 LUMO = 0.139928169788709 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.146345152737323 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081678 LUMO = 0.143080745657858 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299454 +cycle= 108 E= -74.817689844089 delta_E= 0 |g|= 1.57e-12 |ddm|= 5.08e-13 + CPU time for cycle= 108 9.65 sec, wall time 1.60 sec +diis-norm(errvec)=1.63107e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B1u) = 0.132210314696129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708988 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788697 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.14634515273731 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081665 LUMO = 0.143080745657886 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299568 +cycle= 109 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 4.12e-13 |ddm|= 1.96e-13 + CPU time for cycle= 109 10.19 sec, wall time 1.70 sec +diis-norm(errvec)=1.34896e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240458 LUMO (B2u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709009 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240458 LUMO = 0.139928169788684 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737293 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657887 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.42907399129956 +cycle= 110 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 5.57e-13 |ddm|= 1.49e-13 + CPU time for cycle= 110 9.83 sec, wall time 1.61 sec +diis-norm(errvec)=6.97522e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240485 LUMO (B1u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708943 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240485 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606252 LUMO = 0.146345152737335 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081667 LUMO = 0.143080745657862 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.42907399129951 +cycle= 111 E= -74.817689844089 delta_E= -7.11e-14 |g|= 8.45e-13 |ddm|= 7.06e-13 + CPU time for cycle= 111 2.53 sec, wall time 0.40 sec +diis-norm(errvec)=1.02374e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240471 LUMO (B2u) = 0.1322103146961 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709018 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578395 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578415 LUMO = 0.1322103146961 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240471 LUMO = 0.139928169788677 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737351 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081661 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299482 +cycle= 112 E= -74.817689844089 delta_E= 5.68e-14 |g|= 1.07e-12 |ddm|= 6.37e-13 + CPU time for cycle= 112 1.72 sec, wall time 0.30 sec +diis-norm(errvec)=1.42345e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240465 LUMO (B2u) = 0.132210314696127 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696162 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240465 LUMO = 0.139928169788675 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737335 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081671 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299497 +cycle= 113 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 7.78e-13 |ddm|= 3.32e-13 + CPU time for cycle= 113 1.83 sec, wall time 0.30 sec +diis-norm(errvec)=1.73453e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240474 LUMO (B1u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429709011 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578438 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240474 LUMO = 0.139928169788668 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.146345152737339 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081681 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299443 +cycle= 114 E= -74.817689844089 delta_E= -5.68e-14 |g|= 6.3e-13 |ddm|= 1.68e-13 + CPU time for cycle= 114 1.90 sec, wall time 0.39 sec +diis-norm(errvec)=1.51724e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240477 LUMO (B2u) = 0.132210314696098 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429709004 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578398 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696098 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240477 LUMO = 0.139928169788704 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737315 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081667 LUMO = 0.143080745657875 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.42907399129959 +cycle= 115 E= -74.817689844089 delta_E= 2.84e-14 |g|= 4.93e-13 |ddm|= 1.07e-12 + CPU time for cycle= 115 1.71 sec, wall time 0.21 sec +diis-norm(errvec)=1.19586e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240473 LUMO (B1u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708957 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240473 LUMO = 0.139928169788714 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737343 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.5217474700817 LUMO = 0.143080745657837 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299482 +cycle= 116 E= -74.817689844089 delta_E= 0 |g|= 6.02e-13 |ddm|= 6.19e-13 + CPU time for cycle= 116 8.07 sec, wall time 1.40 sec +diis-norm(errvec)=7.9325e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240458 LUMO (B1u) = 0.132210314696116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708983 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578438 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240458 LUMO = 0.139928169788702 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737322 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657888 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.429073991299564 +cycle= 117 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 5.28e-13 |ddm|= 4.61e-13 + CPU time for cycle= 117 9.84 sec, wall time 1.60 sec +diis-norm(errvec)=1.41612e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240484 LUMO (B1u) = 0.132210314696129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708991 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240484 LUMO = 0.139928169788694 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737317 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.143080745657897 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299575 +cycle= 118 E= -74.817689844089 delta_E= -2.84e-14 |g|= 5.56e-13 |ddm|= 3.37e-13 + CPU time for cycle= 118 9.60 sec, wall time 1.60 sec +diis-norm(errvec)=1.42437e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240459 LUMO (B2u) = 0.132210314696125 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708991 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578437 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578399 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240459 LUMO = 0.13992816978869 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737338 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081671 LUMO = 0.143080745657865 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.42907399129949 +cycle= 119 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 1.11e-12 |ddm|= 6.64e-13 + CPU time for cycle= 119 10.08 sec, wall time 1.70 sec +diis-norm(errvec)=1.6636e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240495 LUMO (B2u) = 0.132210314696112 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708952 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696112 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240495 LUMO = 0.139928169788693 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.14634515273733 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081647 LUMO = 0.143080745657862 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.42907399129949 +cycle= 120 E= -74.8176898440889 delta_E= 0 |g|= 9.28e-13 |ddm|= 1.28e-12 + CPU time for cycle= 120 10.08 sec, wall time 1.70 sec +diis-norm(errvec)=1.75648e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240482 LUMO (B1u) = 0.132210314696144 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708963 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240482 LUMO = 0.139928169788691 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737313 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008169 LUMO = 0.143080745657899 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299553 +cycle= 121 E= -74.8176898440889 delta_E= 0 |g|= 6.86e-13 |ddm|= 1.26e-12 + CPU time for cycle= 121 9.81 sec, wall time 1.60 sec +diis-norm(errvec)=1.50408e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240506 LUMO (B1u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708993 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578437 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240506 LUMO = 0.139928169788722 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737338 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081647 LUMO = 0.143080745657893 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299475 +cycle= 122 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 4.39e-13 |ddm|= 6.23e-13 + CPU time for cycle= 122 9.83 sec, wall time 1.69 sec +diis-norm(errvec)=6.72656e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240497 LUMO (B2u) = 0.132210314696114 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708971 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578415 LUMO = 0.132210314696114 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240497 LUMO = 0.139928169788708 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737324 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081673 LUMO = 0.143080745657893 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299493 +cycle= 123 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 8.16e-13 |ddm|= 4.84e-13 + CPU time for cycle= 123 10.27 sec, wall time 1.70 sec +diis-norm(errvec)=2.06559e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B2u) = 0.132210314696134 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708998 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788703 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737327 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081666 LUMO = 0.143080745657841 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299592 +cycle= 124 E= -74.817689844089 delta_E= -1.42e-14 |g|= 7.66e-13 |ddm|= 1.07e-12 + CPU time for cycle= 124 9.92 sec, wall time 1.61 sec +diis-norm(errvec)=1.54249e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B1u) = 0.13221031469614 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708987 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696157 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788662 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737325 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081686 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129954 +cycle= 125 E= -74.817689844089 delta_E= 0 |g|= 6.33e-13 |ddm|= 1.38e-12 + CPU time for cycle= 125 9.74 sec, wall time 1.60 sec +diis-norm(errvec)=8.43985e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240497 LUMO (B1u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708992 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578397 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240497 LUMO = 0.139928169788676 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737331 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081652 LUMO = 0.143080745657904 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538831 Ecoul = 28.429073991299393 +cycle= 126 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 6.13e-13 |ddm|= 1.42e-12 + CPU time for cycle= 126 10.08 sec, wall time 1.70 sec +diis-norm(errvec)=6.43875e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240516 LUMO (B2u) = 0.132210314696134 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708998 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240516 LUMO = 0.139928169788681 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737346 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008165 LUMO = 0.143080745657886 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.429073991299447 +cycle= 127 E= -74.817689844089 delta_E= -8.53e-14 |g|= 1.11e-12 |ddm|= 9.28e-13 + CPU time for cycle= 127 9.84 sec, wall time 1.69 sec +diis-norm(errvec)=2.10211e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240483 LUMO (B1u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429709014 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240483 LUMO = 0.13992816978869 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737338 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657853 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538858 Ecoul = 28.42907399129959 +cycle= 128 E= -74.817689844089 delta_E= 1.42e-14 |g|= 9.31e-13 |ddm|= 8.54e-13 + CPU time for cycle= 128 10.22 sec, wall time 1.70 sec +diis-norm(errvec)=8.56109e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240492 LUMO (B1u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708993 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.7110889765784 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240492 LUMO = 0.13992816978867 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737308 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081665 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299497 +cycle= 129 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 3.58e-13 |ddm|= 4.97e-13 + CPU time for cycle= 129 10.92 sec, wall time 1.81 sec +diis-norm(errvec)=1.52083e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240475 LUMO (B1u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708981 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657844 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240475 LUMO = 0.139928169788705 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737304 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081697 LUMO = 0.143080745657896 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.429073991299443 +cycle= 130 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 3.89e-13 |ddm|= 7.18e-13 + CPU time for cycle= 130 10.24 sec, wall time 1.70 sec +diis-norm(errvec)=6.02859e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024051 LUMO (B1u) = 0.132210314696147 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708977 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696148 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024051 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737346 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081672 LUMO = 0.143080745657901 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299486 +cycle= 131 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 9.3e-13 |ddm|= 6.77e-13 + CPU time for cycle= 131 10.65 sec, wall time 1.79 sec +diis-norm(errvec)=6.30218e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240499 LUMO (B1u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708944 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578433 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240499 LUMO = 0.139928169788694 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737307 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081637 LUMO = 0.1430807456579 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299525 +cycle= 132 E= -74.817689844089 delta_E= -4.26e-14 |g|= 7.18e-13 |ddm|= 4.17e-13 + CPU time for cycle= 132 10.48 sec, wall time 1.71 sec +diis-norm(errvec)=8.88734e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240476 LUMO (B2u) = 0.132210314696132 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708951 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696148 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578411 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240476 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737337 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657884 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299617 +cycle= 133 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 1e-12 |ddm|= 6.98e-13 + CPU time for cycle= 133 9.68 sec, wall time 1.60 sec +diis-norm(errvec)=8.2396e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240505 LUMO (B2u) = 0.132210314696127 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429709008 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578415 LUMO = 0.132210314696165 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578403 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240505 LUMO = 0.139928169788685 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737314 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081664 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538858 Ecoul = 28.429073991299653 +cycle= 134 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 1.95e-12 |ddm|= 3.58e-13 + CPU time for cycle= 134 10.39 sec, wall time 1.79 sec +diis-norm(errvec)=1.82078e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240503 LUMO (B2u) = 0.132210314696125 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708996 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578448 LUMO = 0.132210314696142 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240503 LUMO = 0.139928169788701 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737322 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081693 LUMO = 0.143080745657842 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.429073991299404 +cycle= 135 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 7.19e-13 |ddm|= 7.8e-13 + CPU time for cycle= 135 9.74 sec, wall time 1.61 sec +diis-norm(errvec)=1.72227e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240482 LUMO (B2u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708959 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578439 LUMO = 0.132210314696148 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240482 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737316 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081661 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.42907399129953 +cycle= 136 E= -74.817689844089 delta_E= -7.11e-14 |g|= 7.58e-13 |ddm|= 8.25e-13 + CPU time for cycle= 136 10.51 sec, wall time 1.71 sec +diis-norm(errvec)=1.52687e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240507 LUMO (B2u) = 0.132210314696133 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915602 LUMO = 0.135707429708957 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696159 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578399 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240507 LUMO = 0.139928169788717 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737318 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.143080745657849 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.429073991299525 +cycle= 137 E= -74.817689844089 delta_E= 0 |g|= 6.08e-13 |ddm|= 5.47e-13 + CPU time for cycle= 137 10.10 sec, wall time 1.70 sec +diis-norm(errvec)=1.69311e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240501 LUMO (B2u) = 0.132210314696141 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708976 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578399 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578393 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240501 LUMO = 0.139928169788672 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560624 LUMO = 0.146345152737329 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.143080745657859 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299575 +cycle= 138 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 8.62e-13 |ddm|= 5.26e-13 + CPU time for cycle= 138 9.83 sec, wall time 1.69 sec +diis-norm(errvec)=6.16779e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240469 LUMO (B2u) = 0.132210314696085 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915601 LUMO = 0.135707429708996 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696085 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240469 LUMO = 0.139928169788679 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737345 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081634 LUMO = 0.143080745657895 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.42907399129945 +cycle= 139 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 7.24e-13 |ddm|= 4.2e-13 + CPU time for cycle= 139 10.02 sec, wall time 1.61 sec +diis-norm(errvec)=1.11433e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240503 LUMO (B2u) = 0.13221031469611 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429709004 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578394 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.13221031469611 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240503 LUMO = 0.139928169788693 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737339 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081653 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538853 Ecoul = 28.42907399129954 +cycle= 140 E= -74.817689844089 delta_E= -8.53e-14 |g|= 8.72e-13 |ddm|= 3.48e-13 + CPU time for cycle= 140 10.43 sec, wall time 1.80 sec +diis-norm(errvec)=1.08677e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024048 LUMO (B2u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708965 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024048 LUMO = 0.139928169788711 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737312 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081641 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.42907399129943 +cycle= 141 E= -74.817689844089 delta_E= 1.42e-14 |g|= 9.45e-13 |ddm|= 4.66e-13 + CPU time for cycle= 141 10.08 sec, wall time 1.69 sec +diis-norm(errvec)=1.48949e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240473 LUMO (B1u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915591 LUMO = 0.135707429709011 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578403 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240473 LUMO = 0.139928169788712 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737323 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081636 LUMO = 0.143080745657901 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299482 +cycle= 142 E= -74.817689844089 delta_E= -4.26e-14 |g|= 5.51e-13 |ddm|= 4.25e-13 + CPU time for cycle= 142 10.06 sec, wall time 1.61 sec +diis-norm(errvec)=1.86467e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240455 LUMO (B1u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429709013 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240455 LUMO = 0.139928169788688 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737339 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657876 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.42907399129958 +cycle= 143 E= -74.8176898440889 delta_E= 8.53e-14 |g|= 3.42e-13 |ddm|= 3.55e-13 + CPU time for cycle= 143 10.28 sec, wall time 1.70 sec +diis-norm(errvec)=9.19741e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240471 LUMO (B2u) = 0.132210314696131 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709022 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657844 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240471 LUMO = 0.139928169788701 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737334 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081688 LUMO = 0.143080745657907 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.42907399129951 +cycle= 144 E= -74.817689844089 delta_E= -2.84e-14 |g|= 6.15e-13 |ddm|= 6.15e-13 + CPU time for cycle= 144 10.23 sec, wall time 1.70 sec +diis-norm(errvec)=9.96981e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B2u) = 0.132210314696114 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708956 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578433 LUMO = 0.132210314696114 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.13992816978868 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737332 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081655 LUMO = 0.143080745657859 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299454 +cycle= 145 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 9.33e-13 |ddm|= 8.59e-13 + CPU time for cycle= 145 9.79 sec, wall time 1.69 sec +diis-norm(errvec)=2.03854e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240471 LUMO (B1u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708988 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696148 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240471 LUMO = 0.1399281697887 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737296 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081682 LUMO = 0.143080745657898 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299514 +cycle= 146 E= -74.817689844089 delta_E= -9.95e-14 |g|= 9.54e-13 |ddm|= 7.5e-13 + CPU time for cycle= 146 10.17 sec, wall time 1.70 sec +diis-norm(errvec)=1.30908e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240476 LUMO (B2u) = 0.132210314696129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708948 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578412 LUMO = 0.132210314696142 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240476 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606252 LUMO = 0.146345152737327 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008166 LUMO = 0.143080745657891 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299525 +cycle= 147 E= -74.817689844089 delta_E= 7.11e-14 |g|= 1.02e-12 |ddm|= 6.76e-13 + CPU time for cycle= 147 10.26 sec, wall time 1.70 sec +diis-norm(errvec)=2.09535e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240497 LUMO (B1u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.13570742970899 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578398 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240497 LUMO = 0.139928169788711 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737309 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081704 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299447 +cycle= 148 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 7.12e-13 |ddm|= 7.39e-13 + CPU time for cycle= 148 11.04 sec, wall time 1.80 sec +diis-norm(errvec)=8.7904e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240499 LUMO (B2u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.13570742970902 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578412 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240499 LUMO = 0.139928169788688 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.14634515273733 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299436 +cycle= 149 E= -74.817689844089 delta_E= -4.26e-14 |g|= 6.61e-13 |ddm|= 1.08e-12 + CPU time for cycle= 149 9.87 sec, wall time 1.69 sec +diis-norm(errvec)=1.36847e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240464 LUMO (B2u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429709002 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240464 LUMO = 0.139928169788671 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737367 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081674 LUMO = 0.143080745657838 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299546 +cycle= 150 E= -74.817689844089 delta_E= 0 |g|= 1.04e-12 |ddm|= 4.44e-13 + CPU time for cycle= 150 1.62 sec, wall time 0.21 sec +diis-norm(errvec)=2.13473e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240496 LUMO (B2u) = 0.13221031469615 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708972 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578434 LUMO = 0.132210314696152 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.13221031469615 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240496 LUMO = 0.139928169788682 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737318 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081693 LUMO = 0.143080745657888 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538834 Ecoul = 28.429073991299425 +cycle= 151 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 4.88e-13 |ddm|= 3.93e-13 + CPU time for cycle= 151 1.81 sec, wall time 0.30 sec +diis-norm(errvec)=9.65381e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240462 LUMO (B2u) = 0.132210314696107 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708986 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.13221031469611 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696107 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240462 LUMO = 0.13992816978867 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560624 LUMO = 0.146345152737333 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081665 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299575 +cycle= 152 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 9.08e-13 |ddm|= 7.7e-13 + CPU time for cycle= 152 1.80 sec, wall time 0.30 sec +diis-norm(errvec)=1.36178e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240473 LUMO (B1u) = 0.132210314696134 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578416 LUMO = 0.132210314696172 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240473 LUMO = 0.139928169788695 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737332 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299475 +cycle= 153 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 1.17e-12 |ddm|= 7.59e-13 + CPU time for cycle= 153 6.14 sec, wall time 1.09 sec +diis-norm(errvec)=1.95079e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240492 LUMO (B1u) = 0.132210314696138 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708979 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657844 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696163 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240492 LUMO = 0.13992816978869 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737322 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081685 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129946 +cycle= 154 E= -74.8176898440889 delta_E= 0 |g|= 6.96e-13 |ddm|= 3.54e-13 + CPU time for cycle= 154 9.78 sec, wall time 1.61 sec +diis-norm(errvec)=1.23107e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240486 LUMO (B2u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708963 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578395 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240486 LUMO = 0.139928169788674 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737358 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081664 LUMO = 0.14308074565785 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299557 +cycle= 155 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 1.25e-12 |ddm|= 2.53e-13 + CPU time for cycle= 155 9.80 sec, wall time 1.60 sec +diis-norm(errvec)=9.3579e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240499 LUMO (B1u) = 0.132210314696108 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708983 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578402 LUMO = 0.132210314696108 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240499 LUMO = 0.139928169788662 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737326 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081647 LUMO = 0.143080745657901 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538836 Ecoul = 28.429073991299433 +cycle= 156 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 9.73e-13 |ddm|= 4.15e-13 + CPU time for cycle= 156 8.99 sec, wall time 1.50 sec +diis-norm(errvec)=1.29891e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240487 LUMO (B1u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708992 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657844 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.132210314696142 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240487 LUMO = 0.139928169788724 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737312 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008167 LUMO = 0.143080745657893 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299497 +cycle= 157 E= -74.8176898440889 delta_E= 0 |g|= 6.05e-13 |ddm|= 3.32e-13 + CPU time for cycle= 157 9.06 sec, wall time 1.50 sec +diis-norm(errvec)=1.00156e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240497 LUMO (B2u) = 0.132210314696134 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429709016 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578401 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240497 LUMO = 0.13992816978869 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737354 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081689 LUMO = 0.143080745657886 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129953 +cycle= 158 E= -74.817689844089 delta_E= -2.84e-14 |g|= 5.24e-13 |ddm|= 4.91e-13 + CPU time for cycle= 158 1.88 sec, wall time 0.31 sec +diis-norm(errvec)=1.38279e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240505 LUMO (B2u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709008 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696154 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240505 LUMO = 0.139928169788691 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737322 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081666 LUMO = 0.14308074565787 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299518 +cycle= 159 E= -74.8176898440889 delta_E= 9.95e-14 |g|= 8.82e-13 |ddm|= 2.29e-13 + CPU time for cycle= 159 8.86 sec, wall time 1.49 sec +diis-norm(errvec)=1.34035e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240449 LUMO (B1u) = 0.132210314696103 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708984 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578446 LUMO = 0.132210314696103 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240449 LUMO = 0.139928169788664 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737318 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081633 LUMO = 0.143080745657866 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299454 +cycle= 160 E= -74.817689844089 delta_E= -9.95e-14 |g|= 9.33e-13 |ddm|= 6.93e-13 + CPU time for cycle= 160 10.70 sec, wall time 1.80 sec +diis-norm(errvec)=7.44541e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240478 LUMO (B1u) = 0.132210314696116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708994 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.13221031469615 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240478 LUMO = 0.139928169788712 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737261 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081676 LUMO = 0.143080745657867 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538859 Ecoul = 28.42907399129959 +cycle= 161 E= -74.817689844089 delta_E= -4.26e-14 |g|= 5.77e-13 |ddm|= 4.13e-13 + CPU time for cycle= 161 9.87 sec, wall time 1.69 sec +diis-norm(errvec)=1.07229e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240465 LUMO (B2u) = 0.132210314696137 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708972 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578433 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240465 LUMO = 0.139928169788703 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081641 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299504 +cycle= 162 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 8.16e-13 |ddm|= 3.83e-13 + CPU time for cycle= 162 10.41 sec, wall time 1.71 sec +diis-norm(errvec)=1.50277e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240502 LUMO (B1u) = 0.132210314696132 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708946 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578403 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696171 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240502 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.14634515273735 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081676 LUMO = 0.143080745657875 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.42907399129943 +cycle= 163 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 6.12e-13 |ddm|= 2.52e-13 + CPU time for cycle= 163 10.17 sec, wall time 1.70 sec +diis-norm(errvec)=1.23077e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240468 LUMO (B2u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.13570742970899 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240468 LUMO = 0.139928169788716 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737334 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081666 LUMO = 0.14308074565789 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129946 +cycle= 164 E= -74.8176898440889 delta_E= 0 |g|= 8.02e-13 |ddm|= 7.49e-13 + CPU time for cycle= 164 10.15 sec, wall time 1.70 sec +diis-norm(errvec)=1.2133e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240479 LUMO (B2u) = 0.132210314696131 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708969 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240479 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737333 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081676 LUMO = 0.143080745657895 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538831 Ecoul = 28.429073991299376 +cycle= 165 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 5.64e-13 |ddm|= 3.8e-13 + CPU time for cycle= 165 10.53 sec, wall time 1.71 sec +diis-norm(errvec)=8.65035e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240488 LUMO (B1u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708962 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240488 LUMO = 0.139928169788677 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737318 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081688 LUMO = 0.143080745657886 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299543 +cycle= 166 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 6.75e-13 |ddm|= 8.76e-13 + CPU time for cycle= 166 10.75 sec, wall time 1.79 sec +diis-norm(errvec)=1.16774e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240483 LUMO (B2u) = 0.132210314696115 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547591559 LUMO = 0.135707429708999 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240483 LUMO = 0.139928169788681 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.14634515273735 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081684 LUMO = 0.143080745657884 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.429073991299497 +cycle= 167 E= -74.817689844089 delta_E= -7.11e-14 |g|= 1.24e-12 |ddm|= 5.51e-13 + CPU time for cycle= 167 10.53 sec, wall time 1.80 sec +diis-norm(errvec)=2.37731e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240452 LUMO (B1u) = 0.132210314696111 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709023 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696111 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696155 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240452 LUMO = 0.139928169788705 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737335 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081685 LUMO = 0.143080745657863 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129954 +cycle= 168 E= -74.817689844089 delta_E= 2.84e-14 |g|= 7.07e-13 |ddm|= 4.28e-13 + CPU time for cycle= 168 9.87 sec, wall time 1.60 sec +diis-norm(errvec)=1.93736e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240469 LUMO (B2u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708935 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696169 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240469 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606253 LUMO = 0.146345152737305 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081686 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299454 +cycle= 169 E= -74.817689844089 delta_E= 0 |g|= 1.25e-12 |ddm|= 6.2e-13 + CPU time for cycle= 169 10.20 sec, wall time 1.70 sec +diis-norm(errvec)=1.01719e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240494 LUMO (B1u) = 0.132210314696112 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708984 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696112 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578439 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240494 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737338 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081678 LUMO = 0.143080745657878 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299553 +cycle= 170 E= -74.817689844089 delta_E= 0 |g|= 1.09e-12 |ddm|= 2.38e-13 + CPU time for cycle= 170 10.20 sec, wall time 1.70 sec +diis-norm(errvec)=1.26414e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240469 LUMO (B2u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915601 LUMO = 0.13570742970898 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240469 LUMO = 0.139928169788708 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008165 LUMO = 0.143080745657886 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538863 Ecoul = 28.42907399129963 +cycle= 171 E= -74.817689844089 delta_E= -4.26e-14 |g|= 5.4e-13 |ddm|= 1.29e-12 + CPU time for cycle= 171 9.62 sec, wall time 1.60 sec +diis-norm(errvec)=1.09823e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240497 LUMO (B2u) = 0.132210314696141 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709006 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578445 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578405 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240497 LUMO = 0.139928169788652 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737287 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081649 LUMO = 0.1430807456579 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.429073991299475 +cycle= 172 E= -74.817689844089 delta_E= 2.84e-14 |g|= 1.14e-12 |ddm|= 4.51e-13 + CPU time for cycle= 172 6.06 sec, wall time 1.00 sec +diis-norm(errvec)=1.19332e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240506 LUMO (B2u) = 0.132210314696145 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.13570742970896 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.7110889765784 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240506 LUMO = 0.139928169788677 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737321 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081638 LUMO = 0.143080745657907 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299497 +cycle= 173 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 7.41e-13 |ddm|= 2.01e-13 + CPU time for cycle= 173 1.82 sec, wall time 0.30 sec +diis-norm(errvec)=1.4813e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240488 LUMO (B2u) = 0.13221031469611 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578412 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.13221031469611 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240488 LUMO = 0.139928169788707 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737303 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081649 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299475 +cycle= 174 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 1.22e-12 |ddm|= 1.25e-12 + CPU time for cycle= 174 8.30 sec, wall time 1.40 sec +diis-norm(errvec)=2.47971e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240475 LUMO (B1u) = 0.132210314696135 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708973 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578395 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578397 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240475 LUMO = 0.139928169788683 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737308 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081672 LUMO = 0.143080745657866 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299468 +cycle= 175 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.36e-12 |ddm|= 5.27e-13 + CPU time for cycle= 175 9.90 sec, wall time 1.69 sec +diis-norm(errvec)=1.74727e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024046 LUMO (B1u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708997 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578411 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024046 LUMO = 0.139928169788708 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737326 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081658 LUMO = 0.143080745657887 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299532 +cycle= 176 E= -74.817689844089 delta_E= -2.84e-14 |g|= 6.93e-13 |ddm|= 3.2e-13 + CPU time for cycle= 176 10.28 sec, wall time 1.70 sec +diis-norm(errvec)=8.02187e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240469 LUMO (B2u) = 0.132210314696127 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429709005 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578394 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240469 LUMO = 0.139928169788706 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737296 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081667 LUMO = 0.143080745657893 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129949 +cycle= 177 E= -74.8176898440889 delta_E= 9.95e-14 |g|= 7.35e-13 |ddm|= 5.12e-13 + CPU time for cycle= 177 9.87 sec, wall time 1.60 sec +diis-norm(errvec)=1.6131e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240475 LUMO (B2u) = 0.132210314696129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709026 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240475 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737345 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081674 LUMO = 0.14308074565787 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129954 +cycle= 178 E= -74.817689844089 delta_E= -7.11e-14 |g|= 8.75e-13 |ddm|= 1.03e-12 + CPU time for cycle= 178 10.16 sec, wall time 1.70 sec +diis-norm(errvec)=6.8716e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240478 LUMO (B2u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578437 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240478 LUMO = 0.139928169788695 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.14634515273733 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081654 LUMO = 0.14308074565789 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538834 Ecoul = 28.42907399129942 +cycle= 179 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 9.92e-13 |ddm|= 6.37e-13 + CPU time for cycle= 179 10.54 sec, wall time 1.80 sec +diis-norm(errvec)=6.89504e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240484 LUMO (B1u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708977 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240484 LUMO = 0.139928169788677 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737313 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081651 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129949 +cycle= 180 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 1.12e-12 |ddm|= 7.64e-13 + CPU time for cycle= 180 9.86 sec, wall time 1.60 sec +diis-norm(errvec)=8.84845e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240482 LUMO (B2u) = 0.132210314696111 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708985 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578407 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696111 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240482 LUMO = 0.139928169788683 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737335 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081697 LUMO = 0.143080745657901 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299497 +cycle= 181 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 7.67e-13 |ddm|= 8.27e-13 + CPU time for cycle= 181 10.45 sec, wall time 1.79 sec +diis-norm(errvec)=1.04369e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240493 LUMO (B2u) = 0.132210314696143 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708966 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696143 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240493 LUMO = 0.139928169788678 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606251 LUMO = 0.146345152737334 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657893 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.429073991299383 +cycle= 182 E= -74.817689844089 delta_E= -2.84e-14 |g|= 7.22e-13 |ddm|= 3.73e-13 + CPU time for cycle= 182 10.08 sec, wall time 1.70 sec +diis-norm(errvec)=6.8754e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240496 LUMO (B2u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709014 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578438 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240496 LUMO = 0.139928169788718 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737347 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081705 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299493 +cycle= 183 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 6.83e-13 |ddm|= 7.53e-13 + CPU time for cycle= 183 10.57 sec, wall time 1.84 sec +diis-norm(errvec)=1.38678e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240491 LUMO (B2u) = 0.132210314696134 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708967 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578396 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240491 LUMO = 0.13992816978869 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606252 LUMO = 0.146345152737301 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.42907399129943 +cycle= 184 E= -74.817689844089 delta_E= -2.84e-14 |g|= 7.75e-13 |ddm|= 8.06e-13 + CPU time for cycle= 184 11.08 sec, wall time 1.80 sec +diis-norm(errvec)=2.23821e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240497 LUMO (B1u) = 0.132210314696134 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708957 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.132210314696157 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240497 LUMO = 0.13992816978868 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737332 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081665 LUMO = 0.143080745657851 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.42907399129949 +cycle= 185 E= -74.817689844089 delta_E= 0 |g|= 1.18e-12 |ddm|= 1.67e-13 + CPU time for cycle= 185 11.45 sec, wall time 1.89 sec +diis-norm(errvec)=1.63884e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240488 LUMO (B2u) = 0.132210314696141 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709015 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578452 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240488 LUMO = 0.139928169788719 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737343 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081666 LUMO = 0.143080745657894 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538853 Ecoul = 28.429073991299546 +cycle= 186 E= -74.817689844089 delta_E= -1.42e-14 |g|= 4.69e-13 |ddm|= 4.26e-13 + CPU time for cycle= 186 10.06 sec, wall time 1.68 sec +diis-norm(errvec)=1.09722e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B2u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708961 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788709 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737288 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081684 LUMO = 0.143080745657895 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299553 +cycle= 187 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 6.05e-13 |ddm|= 1.06e-13 + CPU time for cycle= 187 10.85 sec, wall time 1.80 sec +diis-norm(errvec)=1.29835e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240472 LUMO (B2u) = 0.132210314696114 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578393 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696114 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240472 LUMO = 0.139928169788695 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737357 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081654 LUMO = 0.143080745657866 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299582 +cycle= 188 E= -74.817689844089 delta_E= -2.84e-14 |g|= 3.9e-13 |ddm|= 5.43e-13 + CPU time for cycle= 188 10.09 sec, wall time 1.70 sec +diis-norm(errvec)=1.88874e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240499 LUMO (B2u) = 0.132210314696105 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708975 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578416 LUMO = 0.132210314696105 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240499 LUMO = 0.1399281697887 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737336 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081658 LUMO = 0.143080745657855 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.42907399129956 +cycle= 189 E= -74.817689844089 delta_E= -2.84e-14 |g|= 9.65e-13 |ddm|= 7.33e-13 + CPU time for cycle= 189 10.46 sec, wall time 1.71 sec +diis-norm(errvec)=1.45608e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240513 LUMO (B1u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240513 LUMO = 0.139928169788676 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737296 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081672 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299514 +cycle= 190 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 1.2e-12 |ddm|= 7.84e-13 + CPU time for cycle= 190 10.84 sec, wall time 1.80 sec +diis-norm(errvec)=2.01056e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240478 LUMO (B2u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708963 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578394 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240478 LUMO = 0.139928169788697 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737348 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081664 LUMO = 0.143080745657887 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538836 Ecoul = 28.429073991299454 +cycle= 191 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 8.93e-13 |ddm|= 1.1e-12 + CPU time for cycle= 191 10.71 sec, wall time 1.80 sec +diis-norm(errvec)=5.60158e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240486 LUMO (B2u) = 0.132210314696133 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708955 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696149 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240486 LUMO = 0.139928169788678 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737325 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081642 LUMO = 0.143080745657858 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299497 +cycle= 192 E= -74.8176898440889 delta_E= 0 |g|= 8.37e-13 |ddm|= 7.54e-13 + CPU time for cycle= 192 10.25 sec, wall time 1.70 sec +diis-norm(errvec)=8.95807e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240457 LUMO (B1u) = 0.13221031469615 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708979 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.13221031469615 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578397 LUMO = 0.132210314696167 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240457 LUMO = 0.139928169788694 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737336 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081681 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538859 Ecoul = 28.429073991299585 +cycle= 193 E= -74.817689844089 delta_E= -9.95e-14 |g|= 9.67e-13 |ddm|= 7.39e-13 + CPU time for cycle= 193 10.16 sec, wall time 1.70 sec +diis-norm(errvec)=9.84478e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B1u) = 0.132210314696102 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708971 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696102 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578415 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788704 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737322 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081686 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299497 +cycle= 194 E= -74.8176898440889 delta_E= 9.95e-14 |g|= 4.11e-13 |ddm|= 4.15e-13 + CPU time for cycle= 194 10.29 sec, wall time 1.70 sec +diis-norm(errvec)=1.24897e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B2u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708975 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737338 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081658 LUMO = 0.143080745657868 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299504 +cycle= 195 E= -74.817689844089 delta_E= -5.68e-14 |g|= 9.62e-13 |ddm|= 1.19e-13 + CPU time for cycle= 195 9.95 sec, wall time 1.69 sec +diis-norm(errvec)=1.48531e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024048 LUMO (B1u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708974 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578441 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024048 LUMO = 0.139928169788703 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737342 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081688 LUMO = 0.143080745657892 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538858 Ecoul = 28.429073991299585 +cycle= 196 E= -74.817689844089 delta_E= -2.84e-14 |g|= 6.81e-13 |ddm|= 1.36e-12 + CPU time for cycle= 196 9.89 sec, wall time 1.61 sec +diis-norm(errvec)=1.5922e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240479 LUMO (B2u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709007 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657845 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240479 LUMO = 0.139928169788707 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.14634515273735 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299504 +cycle= 197 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 1.08e-12 |ddm|= 6.37e-13 + CPU time for cycle= 197 9.62 sec, wall time 1.60 sec +diis-norm(errvec)=2.35816e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240465 LUMO (B2u) = 0.132210314696112 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708961 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696112 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240465 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737326 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008166 LUMO = 0.143080745657868 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.429073991299433 +cycle= 198 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 1.07e-12 |ddm|= 1.03e-12 + CPU time for cycle= 198 9.97 sec, wall time 1.70 sec +diis-norm(errvec)=1.36244e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240509 LUMO (B2u) = 0.132210314696116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708959 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578411 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240509 LUMO = 0.139928169788691 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737326 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008163 LUMO = 0.143080745657912 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538824 Ecoul = 28.42907399129936 +cycle= 199 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 1.29e-12 |ddm|= 5.49e-13 + CPU time for cycle= 199 9.67 sec, wall time 1.60 sec +diis-norm(errvec)=2.59805e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240524 LUMO (B1u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708967 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240524 LUMO = 0.139928169788673 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737335 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008166 LUMO = 0.143080745657888 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.42907399129949 +cycle= 200 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 8.4e-13 |ddm|= 1.14e-12 + CPU time for cycle= 200 9.97 sec, wall time 1.69 sec +diis-norm(errvec)=1.31128e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240494 LUMO (B2u) = 0.132210314696154 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708966 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696164 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.132210314696154 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240494 LUMO = 0.139928169788676 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737333 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081691 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299482 +cycle= 201 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 7.63e-13 |ddm|= 6.52e-13 + CPU time for cycle= 201 10.00 sec, wall time 1.61 sec +diis-norm(errvec)=1.31193e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240521 LUMO (B2u) = 0.132210314696105 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708965 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578442 LUMO = 0.132210314696108 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696105 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240521 LUMO = 0.139928169788709 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737318 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081675 LUMO = 0.143080745657864 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.42907399129949 +cycle= 202 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 7.51e-13 |ddm|= 2.61e-13 + CPU time for cycle= 202 10.17 sec, wall time 1.70 sec +diis-norm(errvec)=1.89072e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240462 LUMO (B1u) = 0.132210314696134 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240462 LUMO = 0.139928169788685 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737334 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008168 LUMO = 0.143080745657913 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.42907399129954 +cycle= 203 E= -74.817689844089 delta_E= -1.56e-13 |g|= 7.08e-13 |ddm|= 5.63e-13 + CPU time for cycle= 203 6.11 sec, wall time 1.00 sec +diis-norm(errvec)=1.9164e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B1u) = 0.132210314696109 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708944 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696109 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578399 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.14634515273737 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081673 LUMO = 0.14308074565789 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538866 Ecoul = 28.429073991299642 +cycle= 204 E= -74.817689844089 delta_E= 0 |g|= 5.88e-13 |ddm|= 6.77e-13 + CPU time for cycle= 204 9.47 sec, wall time 1.60 sec +diis-norm(errvec)=1.31989e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240461 LUMO (B1u) = 0.132210314696112 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708942 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696112 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240461 LUMO = 0.13992816978869 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737314 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081652 LUMO = 0.143080745657892 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.429073991299518 +cycle= 205 E= -74.8176898440889 delta_E= 8.53e-14 |g|= 4.04e-13 |ddm|= 7.26e-13 + CPU time for cycle= 205 9.98 sec, wall time 1.70 sec +diis-norm(errvec)=1.58207e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240507 LUMO (B1u) = 0.132210314696116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708975 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578448 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240507 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606251 LUMO = 0.146345152737309 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081659 LUMO = 0.143080745657856 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299457 +cycle= 206 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 9.42e-13 |ddm|= 3.39e-13 + CPU time for cycle= 206 10.75 sec, wall time 1.80 sec +diis-norm(errvec)=1.92569e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240476 LUMO (B1u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708962 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578434 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657844 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240476 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606251 LUMO = 0.146345152737307 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081651 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129951 +cycle= 207 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 8.01e-13 |ddm|= 1.06e-12 + CPU time for cycle= 207 9.89 sec, wall time 1.60 sec +diis-norm(errvec)=1.57262e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240493 LUMO (B2u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708963 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240493 LUMO = 0.139928169788678 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737353 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081671 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353883 Ecoul = 28.429073991299383 +cycle= 208 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 4.01e-13 |ddm|= 1.73e-12 + CPU time for cycle= 208 9.82 sec, wall time 1.69 sec +diis-norm(errvec)=7.62276e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240467 LUMO (B1u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.13570742970898 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240467 LUMO = 0.139928169788697 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737315 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.143080745657873 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.4290739912995 +cycle= 209 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 6.88e-13 |ddm|= 1.06e-12 + CPU time for cycle= 209 10.28 sec, wall time 1.70 sec +diis-norm(errvec)=1.09194e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240482 LUMO (B1u) = 0.132210314696097 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708972 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.132210314696097 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240482 LUMO = 0.139928169788689 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737322 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657866 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299536 +cycle= 210 E= -74.817689844089 delta_E= -5.68e-14 |g|= 6.04e-13 |ddm|= 4.48e-13 + CPU time for cycle= 210 10.30 sec, wall time 1.70 sec +diis-norm(errvec)=1.07972e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240474 LUMO (B2u) = 0.132210314696131 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708946 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240474 LUMO = 0.139928169788661 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737332 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081655 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.429073991299507 +cycle= 211 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 6.46e-13 |ddm|= 5.84e-13 + CPU time for cycle= 211 9.80 sec, wall time 1.60 sec +diis-norm(errvec)=8.35675e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240479 LUMO (B1u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708971 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578451 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578393 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240479 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.14634515273734 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081681 LUMO = 0.143080745657894 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299497 +cycle= 212 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 4.41e-13 |ddm|= 1.71e-13 + CPU time for cycle= 212 9.89 sec, wall time 1.69 sec +diis-norm(errvec)=1.20587e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240491 LUMO (B1u) = 0.132210314696101 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708975 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696101 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578403 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240491 LUMO = 0.139928169788695 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737312 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081673 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299553 +cycle= 213 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 9.14e-13 |ddm|= 3.63e-13 + CPU time for cycle= 213 10.02 sec, wall time 1.61 sec +diis-norm(errvec)=9.89917e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240486 LUMO (B1u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708976 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578437 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240486 LUMO = 0.139928169788697 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737314 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081682 LUMO = 0.143080745657891 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.42907399129942 +cycle= 214 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 1.13e-12 |ddm|= 6.93e-13 + CPU time for cycle= 214 9.84 sec, wall time 1.70 sec +diis-norm(errvec)=1.46941e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240508 LUMO (B1u) = 0.132210314696125 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429709026 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240508 LUMO = 0.139928169788676 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737283 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081661 LUMO = 0.143080745657897 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538853 Ecoul = 28.429073991299617 +cycle= 215 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 7.01e-13 |ddm|= 5.62e-13 + CPU time for cycle= 215 9.21 sec, wall time 1.50 sec +diis-norm(errvec)=1.25709e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B1u) = 0.132210314696135 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708987 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657845 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788691 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.14634515273734 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081687 LUMO = 0.143080745657856 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299433 +cycle= 216 E= -74.817689844089 delta_E= -5.68e-14 |g|= 1.1e-12 |ddm|= 3.39e-13 + CPU time for cycle= 216 9.39 sec, wall time 1.60 sec +diis-norm(errvec)=1.98974e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240482 LUMO (B1u) = 0.132210314696131 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429709003 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578399 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240482 LUMO = 0.139928169788681 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299482 +cycle= 217 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 6.44e-13 |ddm|= 5.18e-13 + CPU time for cycle= 217 9.84 sec, wall time 1.60 sec +diis-norm(errvec)=7.63574e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240477 LUMO (B2u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.13570742970895 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240477 LUMO = 0.139928169788693 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737314 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299514 +cycle= 218 E= -74.817689844089 delta_E= -7.11e-14 |g|= 5.51e-13 |ddm|= 3.09e-13 + CPU time for cycle= 218 9.60 sec, wall time 1.60 sec +diis-norm(errvec)=1.0728e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B1u) = 0.132210314696114 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708973 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696114 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578411 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788695 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737297 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008166 LUMO = 0.143080745657892 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538828 Ecoul = 28.42907399129937 +cycle= 219 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 6.6e-13 |ddm|= 1.01e-13 + CPU time for cycle= 219 10.21 sec, wall time 1.70 sec +diis-norm(errvec)=1.52907e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B2u) = 0.132210314696132 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429709039 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578449 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737334 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081642 LUMO = 0.143080745657892 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.429073991299525 +cycle= 220 E= -74.817689844089 delta_E= -5.68e-14 |g|= 1.2e-12 |ddm|= 2.75e-13 + CPU time for cycle= 220 10.19 sec, wall time 1.70 sec +diis-norm(errvec)=1.06881e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B2u) = 0.132210314696091 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708995 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696112 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696091 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.14634515273731 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081665 LUMO = 0.143080745657881 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538822 Ecoul = 28.42907399129932 +cycle= 221 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 9.15e-13 |ddm|= 1.84e-13 + CPU time for cycle= 221 9.71 sec, wall time 1.69 sec +diis-norm(errvec)=8.96969e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B2u) = 0.132210314696096 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429709001 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578445 LUMO = 0.132210314696104 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578464 LUMO = 0.132210314696096 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.13992816978868 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737292 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081675 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.42907399129944 +cycle= 222 E= -74.817689844089 delta_E= -5.68e-14 |g|= 1.38e-12 |ddm|= 9.24e-13 + CPU time for cycle= 222 9.78 sec, wall time 1.60 sec +diis-norm(errvec)=2.05537e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240481 LUMO (B1u) = 0.132210314696141 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.13570742970899 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240481 LUMO = 0.139928169788718 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737294 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081674 LUMO = 0.143080745657881 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299433 +cycle= 223 E= -74.817689844089 delta_E= -1.42e-14 |g|= 8.51e-13 |ddm|= 8.84e-13 + CPU time for cycle= 223 10.12 sec, wall time 1.70 sec +diis-norm(errvec)=1.05268e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240486 LUMO (B2u) = 0.132210314696129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708988 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578398 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657844 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240486 LUMO = 0.139928169788688 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737321 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081691 LUMO = 0.143080745657875 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299504 +cycle= 224 E= -74.817689844089 delta_E= -1.42e-14 |g|= 9.05e-13 |ddm|= 6.93e-13 + CPU time for cycle= 224 11.25 sec, wall time 1.86 sec +diis-norm(errvec)=8.6374e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240483 LUMO (B1u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429709 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696162 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240483 LUMO = 0.13992816978871 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737373 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081717 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538858 Ecoul = 28.429073991299624 +cycle= 225 E= -74.817689844089 delta_E= 2.84e-14 |g|= 6.73e-13 |ddm|= 4.36e-13 + CPU time for cycle= 225 11.11 sec, wall time 1.85 sec +diis-norm(errvec)=1.52353e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240485 LUMO (B1u) = 0.132210314696136 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708959 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578441 LUMO = 0.132210314696158 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240485 LUMO = 0.139928169788695 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737308 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081628 LUMO = 0.143080745657878 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538859 Ecoul = 28.42907399129961 +cycle= 226 E= -74.817689844089 delta_E= -2.84e-14 |g|= 6.28e-13 |ddm|= 6.59e-13 + CPU time for cycle= 226 10.41 sec, wall time 1.69 sec +diis-norm(errvec)=9.62413e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240486 LUMO (B1u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708994 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578416 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240486 LUMO = 0.139928169788702 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.14634515273733 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657878 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299468 +cycle= 227 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 7.19e-13 |ddm|= 9.22e-13 + CPU time for cycle= 227 10.48 sec, wall time 1.79 sec +diis-norm(errvec)=9.13514e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240469 LUMO (B1u) = 0.132210314696108 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708969 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696108 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240469 LUMO = 0.139928169788697 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008167 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299568 +cycle= 228 E= -74.8176898440889 delta_E= 0 |g|= 8.09e-13 |ddm|= 4.93e-13 + CPU time for cycle= 228 9.67 sec, wall time 1.61 sec +diis-norm(errvec)=9.68646e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240469 LUMO (B2u) = 0.132210314696106 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708974 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578446 LUMO = 0.132210314696149 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696106 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240469 LUMO = 0.13992816978871 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737281 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081677 LUMO = 0.143080745657863 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299525 +cycle= 229 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 3.67e-13 |ddm|= 6.55e-13 + CPU time for cycle= 229 9.83 sec, wall time 1.60 sec +diis-norm(errvec)=1.0251e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240478 LUMO (B2u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708994 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578397 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240478 LUMO = 0.139928169788681 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737353 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008169 LUMO = 0.143080745657889 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299475 +cycle= 230 E= -74.8176898440889 delta_E= 0 |g|= 1.04e-12 |ddm|= 4.17e-13 + CPU time for cycle= 230 10.51 sec, wall time 1.79 sec +diis-norm(errvec)=1.16137e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B2u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547591559 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578401 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788693 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737348 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081672 LUMO = 0.143080745657889 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299607 +cycle= 231 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 6.61e-13 |ddm|= 4.96e-13 + CPU time for cycle= 231 10.30 sec, wall time 1.71 sec +diis-norm(errvec)=1.25829e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240443 LUMO (B1u) = 0.132210314696151 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915601 LUMO = 0.13570742970895 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696166 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240443 LUMO = 0.139928169788688 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737307 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081663 LUMO = 0.143080745657873 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.429073991299546 +cycle= 232 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 7.64e-13 |ddm|= 1.1e-12 + CPU time for cycle= 232 9.85 sec, wall time 1.61 sec +diis-norm(errvec)=1.50319e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240478 LUMO (B2u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708936 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240478 LUMO = 0.139928169788678 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560624 LUMO = 0.146345152737321 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081658 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538858 Ecoul = 28.429073991299564 +cycle= 233 E= -74.817689844089 delta_E= -8.53e-14 |g|= 6.44e-13 |ddm|= 5.59e-13 + CPU time for cycle= 233 9.57 sec, wall time 1.60 sec +diis-norm(errvec)=1.64391e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240471 LUMO (B2u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708961 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657838 LUMO = 0.132210314696148 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578443 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240471 LUMO = 0.139928169788694 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737346 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081659 LUMO = 0.143080745657886 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129954 +cycle= 234 E= -74.817689844089 delta_E= 5.68e-14 |g|= 1.18e-12 |ddm|= 2.87e-13 + CPU time for cycle= 234 9.97 sec, wall time 1.69 sec +diis-norm(errvec)=1.42418e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240459 LUMO (B1u) = 0.132210314696115 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429709005 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578434 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240459 LUMO = 0.139928169788672 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081677 LUMO = 0.143080745657851 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299557 +cycle= 235 E= -74.817689844089 delta_E= -2.84e-14 |g|= 5.99e-13 |ddm|= 6.29e-13 + CPU time for cycle= 235 9.91 sec, wall time 1.60 sec +diis-norm(errvec)=8.22504e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240452 LUMO (B1u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708994 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578442 LUMO = 0.13221031469616 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240452 LUMO = 0.139928169788688 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737325 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081666 LUMO = 0.143080745657856 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.429073991299486 +cycle= 236 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 1.12e-12 |ddm|= 9.34e-13 + CPU time for cycle= 236 9.84 sec, wall time 1.69 sec +diis-norm(errvec)=9.85049e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240492 LUMO (B1u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708968 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240492 LUMO = 0.139928169788683 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081667 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538863 Ecoul = 28.42907399129961 +cycle= 237 E= -74.817689844089 delta_E= -8.53e-14 |g|= 4.91e-13 |ddm|= 1.72e-12 + CPU time for cycle= 237 9.64 sec, wall time 1.60 sec +diis-norm(errvec)=1.20871e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B2u) = 0.132210314696138 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708987 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696143 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578403 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788689 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081662 LUMO = 0.143080745657866 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129951 +cycle= 238 E= -74.817689844089 delta_E= 2.84e-14 |g|= 4.43e-13 |ddm|= 8.85e-13 + CPU time for cycle= 238 10.22 sec, wall time 1.70 sec +diis-norm(errvec)=9.59867e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240499 LUMO (B2u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708971 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578451 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240499 LUMO = 0.139928169788686 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737376 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081626 LUMO = 0.143080745657892 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.429073991299454 +cycle= 239 E= -74.817689844089 delta_E= 2.84e-14 |g|= 8.55e-13 |ddm|= 2.56e-13 + CPU time for cycle= 239 10.15 sec, wall time 1.70 sec +diis-norm(errvec)=1.74604e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240468 LUMO (B1u) = 0.132210314696104 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.13570742970903 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578411 LUMO = 0.132210314696104 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240468 LUMO = 0.139928169788678 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.14634515273736 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657889 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538858 Ecoul = 28.429073991299596 +cycle= 240 E= -74.817689844089 delta_E= -2.84e-14 |g|= 8.25e-13 |ddm|= 6.17e-13 + CPU time for cycle= 240 10.78 sec, wall time 1.84 sec +diis-norm(errvec)=9.12707e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240455 LUMO (B1u) = 0.132210314696135 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708985 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578397 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240455 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737327 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.143080745657905 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129952 +cycle= 241 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 6.72e-13 |ddm|= 4.67e-13 + CPU time for cycle= 241 10.51 sec, wall time 1.67 sec +diis-norm(errvec)=1.43655e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B1u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708968 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578449 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788676 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737325 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081682 LUMO = 0.143080745657854 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299468 +cycle= 242 E= -74.817689844089 delta_E= -7.11e-14 |g|= 3.97e-13 |ddm|= 6e-13 + CPU time for cycle= 242 10.40 sec, wall time 1.79 sec +diis-norm(errvec)=1.82764e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B2u) = 0.132210314696109 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708989 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696152 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696109 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788676 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737351 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081675 LUMO = 0.143080745657849 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.429073991299525 +cycle= 243 E= -74.817689844089 delta_E= 2.84e-14 |g|= 6.43e-13 |ddm|= 3.01e-13 + CPU time for cycle= 243 10.86 sec, wall time 1.80 sec +diis-norm(errvec)=1.28869e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240496 LUMO (B2u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708966 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578415 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240496 LUMO = 0.139928169788679 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737305 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081663 LUMO = 0.143080745657878 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299447 +cycle= 244 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 7.96e-13 |ddm|= 5.66e-13 + CPU time for cycle= 244 10.51 sec, wall time 1.70 sec +diis-norm(errvec)=1.48603e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240479 LUMO (B2u) = 0.132210314696129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709016 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240479 LUMO = 0.139928169788689 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737343 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081703 LUMO = 0.143080745657858 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299514 +cycle= 245 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 1.27e-12 |ddm|= 6.71e-13 + CPU time for cycle= 245 10.53 sec, wall time 1.79 sec +diis-norm(errvec)=1.61578e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240481 LUMO (B2u) = 0.132210314696127 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708972 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578398 LUMO = 0.132210314696143 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657845 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240481 LUMO = 0.139928169788688 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737347 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081683 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129946 +cycle= 246 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 1.29e-12 |ddm|= 5.76e-13 + CPU time for cycle= 246 11.09 sec, wall time 1.81 sec +diis-norm(errvec)=2.49138e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.6116727902405 LUMO (B2u) = 0.132210314696134 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708973 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578437 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.6116727902405 LUMO = 0.139928169788681 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737335 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081692 LUMO = 0.143080745657892 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.42907399129939 +cycle= 247 E= -74.817689844089 delta_E= -4.26e-14 |g|= 5.71e-13 |ddm|= 4.43e-13 + CPU time for cycle= 247 9.59 sec, wall time 1.60 sec +diis-norm(errvec)=8.39546e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240491 LUMO (B2u) = 0.132210314696141 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708979 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.13221031469616 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240491 LUMO = 0.139928169788672 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737339 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008165 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299433 +cycle= 248 E= -74.817689844089 delta_E= 0 |g|= 6.44e-13 |ddm|= 8.14e-13 + CPU time for cycle= 248 9.95 sec, wall time 1.69 sec +diis-norm(errvec)=1.14497e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240461 LUMO (B1u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.13570742970897 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696155 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240461 LUMO = 0.139928169788668 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737372 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.14308074565787 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538853 Ecoul = 28.429073991299568 +cycle= 249 E= -74.817689844089 delta_E= 0 |g|= 1.01e-12 |ddm|= 3.44e-13 + CPU time for cycle= 249 11.01 sec, wall time 1.83 sec +diis-norm(errvec)=1.89886e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240466 LUMO (B2u) = 0.132210314696132 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708964 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240466 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606252 LUMO = 0.146345152737324 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008167 LUMO = 0.143080745657881 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299553 +cycle= 250 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 7.38e-13 |ddm|= 3.23e-13 + CPU time for cycle= 250 10.96 sec, wall time 1.89 sec +diis-norm(errvec)=9.55737e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240493 LUMO (B1u) = 0.132210314696125 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708979 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696154 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240493 LUMO = 0.139928169788657 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081652 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.42907399129956 +cycle= 251 E= -74.817689844089 delta_E= -2.84e-14 |g|= 9.79e-13 |ddm|= 4.18e-13 + CPU time for cycle= 251 10.42 sec, wall time 1.69 sec +diis-norm(errvec)=1.78397e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240509 LUMO (B1u) = 0.132210314696132 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708963 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240509 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737313 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081636 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299575 +cycle= 252 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 5.31e-13 |ddm|= 4.66e-13 + CPU time for cycle= 252 10.28 sec, wall time 1.70 sec +diis-norm(errvec)=8.9666e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240499 LUMO (B2u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.13570742970895 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240499 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299532 +cycle= 253 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 6.1e-13 |ddm|= 1.49e-12 + CPU time for cycle= 253 10.14 sec, wall time 1.70 sec +diis-norm(errvec)=1.0459e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240456 LUMO (B1u) = 0.132210314696139 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915589 LUMO = 0.135707429708957 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696157 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240456 LUMO = 0.139928169788676 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737325 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081686 LUMO = 0.143080745657881 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353886 Ecoul = 28.429073991299614 +cycle= 254 E= -74.817689844089 delta_E= -8.53e-14 |g|= 9.44e-13 |ddm|= 6.87e-13 + CPU time for cycle= 254 10.18 sec, wall time 1.70 sec +diis-norm(errvec)=1.34422e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240493 LUMO (B1u) = 0.132210314696108 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708983 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696108 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240493 LUMO = 0.139928169788695 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737303 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081661 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.429073991299397 +cycle= 255 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 4.69e-13 |ddm|= 6.93e-13 + CPU time for cycle= 255 10.78 sec, wall time 1.81 sec +diis-norm(errvec)=1.1966e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240466 LUMO (B2u) = 0.132210314696127 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708976 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578398 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240466 LUMO = 0.139928169788707 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.14634515273734 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081691 LUMO = 0.143080745657886 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129941 +cycle= 256 E= -74.817689844089 delta_E= -2.84e-14 |g|= 7.27e-13 |ddm|= 3.82e-13 + CPU time for cycle= 256 10.09 sec, wall time 1.68 sec +diis-norm(errvec)=1.11533e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240465 LUMO (B2u) = 0.132210314696144 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240465 LUMO = 0.139928169788701 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737284 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081665 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.42907399129945 +cycle= 257 E= -74.817689844089 delta_E= -4.26e-14 |g|= 1.18e-12 |ddm|= 1.51e-12 + CPU time for cycle= 257 10.31 sec, wall time 1.71 sec +diis-norm(errvec)=1.69709e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240474 LUMO (B2u) = 0.132210314696103 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708995 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578447 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578415 LUMO = 0.132210314696103 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240474 LUMO = 0.139928169788685 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.146345152737338 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081659 LUMO = 0.143080745657861 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.429073991299443 +cycle= 258 E= -74.817689844089 delta_E= 2.84e-14 |g|= 7.22e-13 |ddm|= 3.67e-13 + CPU time for cycle= 258 9.81 sec, wall time 1.60 sec +diis-norm(errvec)=8.71802e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240476 LUMO (B1u) = 0.132210314696141 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708978 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696152 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240476 LUMO = 0.13992816978869 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737367 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081699 LUMO = 0.143080745657873 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.42907399129946 +cycle= 259 E= -74.817689844089 delta_E= 1.42e-14 |g|= 7.32e-13 |ddm|= 9.12e-13 + CPU time for cycle= 259 9.65 sec, wall time 1.60 sec +diis-norm(errvec)=7.89541e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240472 LUMO (B2u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709009 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578398 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578401 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240472 LUMO = 0.139928169788701 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737348 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081695 LUMO = 0.143080745657878 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538856 Ecoul = 28.42907399129961 +cycle= 260 E= -74.817689844089 delta_E= 0 |g|= 8.35e-13 |ddm|= 6.43e-13 + CPU time for cycle= 260 10.00 sec, wall time 1.70 sec +diis-norm(errvec)=1.15722e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240483 LUMO (B2u) = 0.132210314696127 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708971 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240483 LUMO = 0.139928169788673 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737329 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081702 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129949 +cycle= 261 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 1.22e-12 |ddm|= 6.95e-13 + CPU time for cycle= 261 10.04 sec, wall time 1.69 sec +diis-norm(errvec)=9.64114e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240503 LUMO (B1u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708974 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240503 LUMO = 0.139928169788705 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737335 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081704 LUMO = 0.143080745657876 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129955 +cycle= 262 E= -74.8176898440889 delta_E= -5.68e-14 |g|= 4.82e-13 |ddm|= 5.48e-13 + CPU time for cycle= 262 10.54 sec, wall time 1.71 sec +diis-norm(errvec)=5.98411e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024047 LUMO (B1u) = 0.132210314696136 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708983 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578441 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578437 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024047 LUMO = 0.139928169788679 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737312 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081676 LUMO = 0.143080745657892 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299568 +cycle= 263 E= -74.817689844089 delta_E= -4.26e-14 |g|= 5.03e-13 |ddm|= 8.59e-13 + CPU time for cycle= 263 9.99 sec, wall time 1.70 sec +diis-norm(errvec)=1.42527e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240462 LUMO (B1u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708975 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578443 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578442 LUMO = 0.132210314696154 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240462 LUMO = 0.13992816978871 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737329 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081684 LUMO = 0.143080745657875 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129952 +cycle= 264 E= -74.817689844089 delta_E= 1.42e-14 |g|= 5.26e-13 |ddm|= 7.08e-13 + CPU time for cycle= 264 10.76 sec, wall time 1.80 sec +diis-norm(errvec)=1.81462e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240462 LUMO (B2u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708931 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696173 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240462 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737345 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.143080745657894 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299497 +cycle= 265 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 1.69e-12 |ddm|= 7.3e-13 + CPU time for cycle= 265 10.17 sec, wall time 1.70 sec +diis-norm(errvec)=1.95809e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240487 LUMO (B1u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708966 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578382 LUMO = 0.132210314696163 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240487 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737343 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657885 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129946 +cycle= 266 E= -74.817689844089 delta_E= -4.26e-14 |g|= 7.19e-13 |ddm|= 4.92e-13 + CPU time for cycle= 266 9.89 sec, wall time 1.60 sec +diis-norm(errvec)=9.52049e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240459 LUMO (B1u) = 0.132210314696108 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708988 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578411 LUMO = 0.132210314696108 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240459 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737312 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081651 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.42907399129946 +cycle= 267 E= -74.8176898440889 delta_E= 8.53e-14 |g|= 5.04e-13 |ddm|= 2.49e-13 + CPU time for cycle= 267 2.52 sec, wall time 0.41 sec +diis-norm(errvec)=1.09437e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240486 LUMO (B1u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708985 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578399 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696152 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240486 LUMO = 0.139928169788684 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737316 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081651 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299568 +cycle= 268 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 9.68e-13 |ddm|= 2.53e-13 + CPU time for cycle= 268 1.79 sec, wall time 0.30 sec +diis-norm(errvec)=1.90765e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240505 LUMO (B1u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.13570742970898 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578407 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578397 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240505 LUMO = 0.139928169788676 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737308 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081647 LUMO = 0.14308074565785 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299504 +cycle= 269 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 3.19e-13 |ddm|= 4.87e-13 + CPU time for cycle= 269 10.27 sec, wall time 1.79 sec +diis-norm(errvec)=1.03205e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024051 LUMO (B1u) = 0.132210314696116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429709009 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024051 LUMO = 0.139928169788684 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737324 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081683 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299518 +cycle= 270 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 7.13e-13 |ddm|= 3.93e-13 + CPU time for cycle= 270 10.55 sec, wall time 1.70 sec +diis-norm(errvec)=7.43346e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240475 LUMO (B1u) = 0.132210314696105 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.13570742970895 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578391 LUMO = 0.132210314696105 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578393 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240475 LUMO = 0.139928169788721 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081654 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299536 +cycle= 271 E= -74.817689844089 delta_E= -7.11e-14 |g|= 1.25e-12 |ddm|= 5.49e-13 + CPU time for cycle= 271 10.14 sec, wall time 1.70 sec +diis-norm(errvec)=2.3818e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240484 LUMO (B1u) = 0.132210314696135 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708968 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240484 LUMO = 0.139928169788719 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737345 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081663 LUMO = 0.143080745657867 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.429073991299553 +cycle= 272 E= -74.817689844089 delta_E= 2.84e-14 |g|= 8.8e-13 |ddm|= 1.05e-12 + CPU time for cycle= 272 10.75 sec, wall time 1.80 sec +diis-norm(errvec)=6.27007e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024048 LUMO (B1u) = 0.132210314696145 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429709014 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696149 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024048 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.146345152737323 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657875 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.429073991299468 +cycle= 273 E= -74.817689844089 delta_E= -5.68e-14 |g|= 1.13e-12 |ddm|= 1.66e-12 + CPU time for cycle= 273 10.30 sec, wall time 1.70 sec +diis-norm(errvec)=1.37571e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240512 LUMO (B1u) = 0.132210314696115 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429709018 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240512 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737333 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081691 LUMO = 0.143080745657881 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299457 +cycle= 274 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 1.17e-12 |ddm|= 9.71e-13 + CPU time for cycle= 274 10.35 sec, wall time 1.71 sec +diis-norm(errvec)=1.26929e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B2u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708969 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578447 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788705 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737307 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081701 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.42907399129941 +cycle= 275 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 9.05e-13 |ddm|= 7.39e-13 + CPU time for cycle= 275 10.37 sec, wall time 1.79 sec +diis-norm(errvec)=1.81218e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240474 LUMO (B2u) = 0.132210314696116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708963 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578396 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240474 LUMO = 0.139928169788704 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737324 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353886 Ecoul = 28.429073991299617 +cycle= 276 E= -74.817689844089 delta_E= -5.68e-14 |g|= 7.19e-13 |ddm|= 4.9e-13 + CPU time for cycle= 276 10.29 sec, wall time 1.70 sec +diis-norm(errvec)=1.29075e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B1u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708946 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737333 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081643 LUMO = 0.143080745657887 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.429073991299383 +cycle= 277 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 1.21e-12 |ddm|= 7.88e-13 + CPU time for cycle= 277 10.79 sec, wall time 1.82 sec +diis-norm(errvec)=1.07393e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240473 LUMO (B1u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915591 LUMO = 0.135707429708969 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578442 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578393 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240473 LUMO = 0.139928169788681 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737356 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129941 +cycle= 278 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.07e-12 |ddm|= 1.31e-12 + CPU time for cycle= 278 10.43 sec, wall time 1.68 sec +diis-norm(errvec)=1.82893e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B2u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708967 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788693 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737311 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081656 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299582 +cycle= 279 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 5.02e-13 |ddm|= 3.82e-13 + CPU time for cycle= 279 10.15 sec, wall time 1.70 sec +diis-norm(errvec)=1.09202e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240487 LUMO (B1u) = 0.132210314696135 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708977 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578448 LUMO = 0.132210314696161 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240487 LUMO = 0.139928169788719 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737315 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081654 LUMO = 0.143080745657893 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129954 +cycle= 280 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.47e-12 |ddm|= 4.89e-13 + CPU time for cycle= 280 10.81 sec, wall time 1.80 sec +diis-norm(errvec)=1.36841e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240492 LUMO (B1u) = 0.13221031469614 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709009 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240492 LUMO = 0.139928169788666 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737337 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081677 LUMO = 0.143080745657905 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.429073991299575 +cycle= 281 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 6.58e-13 |ddm|= 2.7e-13 + CPU time for cycle= 281 9.66 sec, wall time 1.60 sec +diis-norm(errvec)=9.89612e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B1u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708981 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578373 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578446 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788653 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737334 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081664 LUMO = 0.143080745657867 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353886 Ecoul = 28.42907399129963 +cycle= 282 E= -74.817689844089 delta_E= -4.26e-14 |g|= 9.81e-13 |ddm|= 9.19e-13 + CPU time for cycle= 282 9.59 sec, wall time 1.60 sec +diis-norm(errvec)=1.11516e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240499 LUMO (B1u) = 0.132210314696108 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708979 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578402 LUMO = 0.132210314696108 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.13221031469617 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240499 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737344 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081629 LUMO = 0.143080745657901 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299532 +cycle= 283 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 3.75e-13 |ddm|= 8.43e-13 + CPU time for cycle= 283 10.56 sec, wall time 1.80 sec +diis-norm(errvec)=6.51625e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B1u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915604 LUMO = 0.135707429708981 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578402 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788691 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737313 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081639 LUMO = 0.143080745657933 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299486 +cycle= 284 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 7.69e-13 |ddm|= 2.79e-13 + CPU time for cycle= 284 10.15 sec, wall time 1.70 sec +diis-norm(errvec)=1.54189e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240471 LUMO (B2u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708949 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240471 LUMO = 0.139928169788677 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737308 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081652 LUMO = 0.143080745657867 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.42907399129949 +cycle= 285 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 4.32e-13 |ddm|= 1.71e-13 + CPU time for cycle= 285 10.10 sec, wall time 1.69 sec +diis-norm(errvec)=7.12773e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B1u) = 0.132210314696112 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915601 LUMO = 0.135707429708955 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696112 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788714 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737344 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081652 LUMO = 0.143080745657912 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299575 +cycle= 286 E= -74.817689844089 delta_E= -7.11e-14 |g|= 4.29e-13 |ddm|= 5.62e-13 + CPU time for cycle= 286 10.25 sec, wall time 1.70 sec +diis-norm(errvec)=7.81507e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240488 LUMO (B2u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708963 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578401 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240488 LUMO = 0.139928169788709 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737371 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081654 LUMO = 0.143080745657898 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129947 +cycle= 287 E= -74.817689844089 delta_E= 1.42e-14 |g|= 4.35e-13 |ddm|= 3.98e-13 + CPU time for cycle= 287 10.37 sec, wall time 1.71 sec +diis-norm(errvec)=6.96834e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240481 LUMO (B1u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578439 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240481 LUMO = 0.139928169788672 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737324 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081673 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299624 +cycle= 288 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 5.83e-13 |ddm|= 5.59e-13 + CPU time for cycle= 288 9.98 sec, wall time 1.69 sec +diis-norm(errvec)=8.50337e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B1u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708971 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788656 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737305 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657889 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299454 +cycle= 289 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 6.78e-13 |ddm|= 4.66e-13 + CPU time for cycle= 289 10.11 sec, wall time 1.70 sec +diis-norm(errvec)=1.07033e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240491 LUMO (B2u) = 0.132210314696129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708979 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240491 LUMO = 0.139928169788685 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737282 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008165 LUMO = 0.143080745657889 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299497 +cycle= 290 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 6.01e-13 |ddm|= 7.19e-13 + CPU time for cycle= 290 10.05 sec, wall time 1.61 sec +diis-norm(errvec)=9.31981e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240512 LUMO (B1u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708974 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578402 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240512 LUMO = 0.139928169788703 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737316 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.1430807456579 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.42907399129956 +cycle= 291 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 5.26e-13 |ddm|= 1.19e-12 + CPU time for cycle= 291 9.64 sec, wall time 1.60 sec +diis-norm(errvec)=8.01709e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240477 LUMO (B2u) = 0.132210314696103 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708973 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578433 LUMO = 0.13221031469615 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696103 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240477 LUMO = 0.13992816978867 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737338 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081631 LUMO = 0.143080745657889 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299443 +cycle= 292 E= -74.817689844089 delta_E= -7.11e-14 |g|= 7.18e-13 |ddm|= 7.33e-13 + CPU time for cycle= 292 10.37 sec, wall time 1.79 sec +diis-norm(errvec)=2.28083e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B1u) = 0.132210314696125 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708994 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578442 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788683 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737326 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008168 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299497 +cycle= 293 E= -74.817689844089 delta_E= -2.84e-14 |g|= 6.39e-13 |ddm|= 3.65e-13 + CPU time for cycle= 293 10.33 sec, wall time 1.70 sec +diis-norm(errvec)=1.11875e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.6116727902405 LUMO (B2u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.13570742970897 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578416 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.6116727902405 LUMO = 0.139928169788678 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737317 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081643 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.429073991299376 +cycle= 294 E= -74.817689844089 delta_E= 4.26e-14 |g|= 8.07e-13 |ddm|= 8.45e-13 + CPU time for cycle= 294 10.56 sec, wall time 1.72 sec +diis-norm(errvec)=2.12894e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024051 LUMO (B1u) = 0.132210314696105 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708997 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578438 LUMO = 0.132210314696105 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657844 LUMO = 0.132210314696106 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024051 LUMO = 0.139928169788697 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081662 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.42907399129948 +cycle= 295 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 7.32e-13 |ddm|= 7.18e-13 + CPU time for cycle= 295 10.70 sec, wall time 1.80 sec +diis-norm(errvec)=8.11987e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240512 LUMO (B1u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578434 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240512 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737299 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081653 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299518 +cycle= 296 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.16e-12 |ddm|= 3.39e-13 + CPU time for cycle= 296 10.48 sec, wall time 1.78 sec +diis-norm(errvec)=1.94912e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B1u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429709001 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578407 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578403 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560624 LUMO = 0.146345152737356 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081695 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129945 +cycle= 297 E= -74.817689844089 delta_E= -1.42e-14 |g|= 7.82e-13 |ddm|= 8.77e-13 + CPU time for cycle= 297 10.50 sec, wall time 1.71 sec +diis-norm(errvec)=8.6058e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240481 LUMO (B1u) = 0.132210314696136 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.13570742970898 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240481 LUMO = 0.139928169788709 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737337 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081657 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.4290739912995 +cycle= 298 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 6.77e-13 |ddm|= 3.16e-13 + CPU time for cycle= 298 10.75 sec, wall time 1.79 sec +diis-norm(errvec)=7.89479e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240517 LUMO (B2u) = 0.132210314696125 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708992 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578433 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240517 LUMO = 0.1399281697887 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737343 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081676 LUMO = 0.143080745657865 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538858 Ecoul = 28.4290739912996 +cycle= 299 E= -74.817689844089 delta_E= -5.68e-14 |g|= 6.51e-13 |ddm|= 6.63e-13 + CPU time for cycle= 299 10.67 sec, wall time 1.80 sec +diis-norm(errvec)=1.2175e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240462 LUMO (B2u) = 0.132210314696112 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708989 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578377 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696112 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240462 LUMO = 0.139928169788718 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737316 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081657 LUMO = 0.143080745657899 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299546 +cycle= 300 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 5.78e-13 |ddm|= 1.2e-12 + CPU time for cycle= 300 10.66 sec, wall time 1.80 sec +diis-norm(errvec)=1.78552e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.6116727902405 LUMO (B1u) = 0.132210314696144 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708966 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578439 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696152 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.6116727902405 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737332 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081662 LUMO = 0.14308074565787 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299575 +cycle= 301 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 9.84e-13 |ddm|= 4.99e-13 + CPU time for cycle= 301 10.66 sec, wall time 1.72 sec +diis-norm(errvec)=1.20742e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240502 LUMO (B2u) = 0.132210314696096 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708959 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578407 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578441 LUMO = 0.132210314696096 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240502 LUMO = 0.139928169788678 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.146345152737342 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081689 LUMO = 0.143080745657847 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.42907399129957 +cycle= 302 E= -74.8176898440889 delta_E= 0 |g|= 7.71e-13 |ddm|= 1.05e-12 + CPU time for cycle= 302 10.44 sec, wall time 1.78 sec +diis-norm(errvec)=7.42725e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240494 LUMO (B2u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708969 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240494 LUMO = 0.139928169788678 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737346 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081658 LUMO = 0.143080745657887 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538836 Ecoul = 28.42907399129944 +cycle= 303 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 7.75e-13 |ddm|= 9.54e-13 + CPU time for cycle= 303 10.50 sec, wall time 1.72 sec +diis-norm(errvec)=1.25633e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B1u) = 0.132210314696138 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708974 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578412 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696142 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.1399281697887 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299525 +cycle= 304 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 1.3e-12 |ddm|= 6.31e-13 + CPU time for cycle= 304 10.37 sec, wall time 1.78 sec +diis-norm(errvec)=1.26471e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240478 LUMO (B1u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708985 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578434 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240478 LUMO = 0.139928169788715 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737317 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081704 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129949 +cycle= 305 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 5.76e-13 |ddm|= 6.73e-13 + CPU time for cycle= 305 10.33 sec, wall time 1.74 sec +diis-norm(errvec)=6.83281e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240504 LUMO (B2u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429709018 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578412 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240504 LUMO = 0.139928169788683 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737353 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081681 LUMO = 0.143080745657886 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.42907399129941 +cycle= 306 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 1.02e-12 |ddm|= 1.07e-12 + CPU time for cycle= 306 9.87 sec, wall time 1.57 sec +diis-norm(errvec)=1.88781e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240505 LUMO (B1u) = 0.132210314696136 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708943 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696142 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240505 LUMO = 0.139928169788668 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737357 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081673 LUMO = 0.143080745657896 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.4290739912995 +cycle= 307 E= -74.8176898440889 delta_E= 0 |g|= 1.28e-12 |ddm|= 4.59e-13 + CPU time for cycle= 307 9.85 sec, wall time 1.69 sec +diis-norm(errvec)=1.45777e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240503 LUMO (B2u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708983 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240503 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737339 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081654 LUMO = 0.143080745657865 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353886 Ecoul = 28.429073991299624 +cycle= 308 E= -74.817689844089 delta_E= -8.53e-14 |g|= 1.14e-12 |ddm|= 6.66e-13 + CPU time for cycle= 308 10.78 sec, wall time 1.89 sec +diis-norm(errvec)=8.70997e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240506 LUMO (B1u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708975 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578449 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.7110889765784 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240506 LUMO = 0.139928169788689 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737332 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081684 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299497 +cycle= 309 E= -74.817689844089 delta_E= 2.84e-14 |g|= 7.73e-13 |ddm|= 6.64e-13 + CPU time for cycle= 309 11.10 sec, wall time 1.85 sec +diis-norm(errvec)=1.29377e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B2u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429709014 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.13992816978867 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737355 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081677 LUMO = 0.143080745657888 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299504 +cycle= 310 E= -74.817689844089 delta_E= 0 |g|= 6.88e-13 |ddm|= 4.6e-13 + CPU time for cycle= 310 11.27 sec, wall time 1.87 sec +diis-norm(errvec)=1.08725e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240481 LUMO (B2u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708984 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578407 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240481 LUMO = 0.139928169788667 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737363 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081655 LUMO = 0.143080745657886 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.42907399129954 +cycle= 311 E= -74.817689844089 delta_E= 0 |g|= 5.52e-13 |ddm|= 9.78e-13 + CPU time for cycle= 311 9.97 sec, wall time 1.60 sec +diis-norm(errvec)=1.11181e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240448 LUMO (B1u) = 0.132210314696103 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429709014 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696103 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578454 LUMO = 0.132210314696104 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240448 LUMO = 0.139928169788694 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737308 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008167 LUMO = 0.143080745657859 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299436 +cycle= 312 E= -74.817689844089 delta_E= -1.42e-14 |g|= 2.92e-13 |ddm|= 7.75e-13 + CPU time for cycle= 312 9.58 sec, wall time 1.60 sec +diis-norm(errvec)=5.02982e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240503 LUMO (B1u) = 0.132210314696125 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708975 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578442 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240503 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737389 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081668 LUMO = 0.143080745657873 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299575 +cycle= 313 E= -74.8176898440889 delta_E= 8.53e-14 |g|= 1.07e-12 |ddm|= 7.23e-13 + CPU time for cycle= 313 9.59 sec, wall time 1.60 sec +diis-norm(errvec)=1.65945e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024049 LUMO (B2u) = 0.132210314696131 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709009 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.7110889765784 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024049 LUMO = 0.139928169788683 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737345 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008164 LUMO = 0.143080745657864 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.429073991299525 +cycle= 314 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 7.32e-13 |ddm|= 3.31e-13 + CPU time for cycle= 314 9.42 sec, wall time 1.60 sec +diis-norm(errvec)=9.03328e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240468 LUMO (B2u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915602 LUMO = 0.135707429708994 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696157 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578438 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240468 LUMO = 0.13992816978872 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.14634515273734 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081675 LUMO = 0.143080745657884 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.429073991299514 +cycle= 315 E= -74.817689844089 delta_E= -8.53e-14 |g|= 6.76e-13 |ddm|= 2.98e-13 + CPU time for cycle= 315 9.77 sec, wall time 1.60 sec +diis-norm(errvec)=9.93167e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B1u) = 0.132210314696104 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709014 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578449 LUMO = 0.132210314696104 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578405 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788686 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737319 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081655 LUMO = 0.143080745657895 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299504 +cycle= 316 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 9.44e-13 |ddm|= 5.47e-13 + CPU time for cycle= 316 10.03 sec, wall time 1.70 sec +diis-norm(errvec)=1.41825e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240487 LUMO (B2u) = 0.132210314696104 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708999 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696104 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240487 LUMO = 0.139928169788714 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737345 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081651 LUMO = 0.143080745657865 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299504 +cycle= 317 E= -74.8176898440889 delta_E= 0 |g|= 8.36e-13 |ddm|= 3.61e-13 + CPU time for cycle= 317 10.07 sec, wall time 1.70 sec +diis-norm(errvec)=5.99273e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024052 LUMO (B1u) = 0.132210314696145 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708997 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578402 LUMO = 0.132210314696155 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024052 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737326 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081666 LUMO = 0.143080745657891 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299596 +cycle= 318 E= -74.817689844089 delta_E= -2.84e-14 |g|= 8.81e-13 |ddm|= 8.42e-13 + CPU time for cycle= 318 9.79 sec, wall time 1.61 sec +diis-norm(errvec)=2.20942e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B1u) = 0.132210314696096 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429709008 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696096 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788667 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737326 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081673 LUMO = 0.143080745657907 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538863 Ecoul = 28.429073991299614 +cycle= 319 E= -74.817689844089 delta_E= -5.68e-14 |g|= 5.05e-13 |ddm|= 1.76e-13 + CPU time for cycle= 319 10.25 sec, wall time 1.70 sec +diis-norm(errvec)=7.84394e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240491 LUMO (B2u) = 0.132210314696106 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708986 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578376 LUMO = 0.13221031469616 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578439 LUMO = 0.132210314696106 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240491 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737307 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.14308074565787 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299543 +cycle= 320 E= -74.8176898440889 delta_E= 9.95e-14 |g|= 6.01e-13 |ddm|= 6.69e-13 + CPU time for cycle= 320 10.45 sec, wall time 1.79 sec +diis-norm(errvec)=8.32457e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240468 LUMO (B2u) = 0.132210314696132 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.13570742970897 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240468 LUMO = 0.139928169788703 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737352 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081653 LUMO = 0.143080745657861 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538856 Ecoul = 28.429073991299546 +cycle= 321 E= -74.817689844089 delta_E= -9.95e-14 |g|= 8.3e-13 |ddm|= 2.9e-13 + CPU time for cycle= 321 10.40 sec, wall time 1.70 sec +diis-norm(errvec)=1.82171e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240523 LUMO (B2u) = 0.132210314696097 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708997 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.13221031469616 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578402 LUMO = 0.132210314696097 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240523 LUMO = 0.139928169788688 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737355 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081676 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538853 Ecoul = 28.42907399129961 +cycle= 322 E= -74.8176898440889 delta_E= 8.53e-14 |g|= 1.63e-12 |ddm|= 2.41e-13 + CPU time for cycle= 322 10.37 sec, wall time 1.70 sec +diis-norm(errvec)=2.26663e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240483 LUMO (B2u) = 0.132210314696109 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708991 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696143 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696109 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240483 LUMO = 0.139928169788703 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737302 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081676 LUMO = 0.143080745657876 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299497 +cycle= 323 E= -74.817689844089 delta_E= -2.84e-14 |g|= 3.94e-13 |ddm|= 4.4e-13 + CPU time for cycle= 323 10.82 sec, wall time 1.82 sec +diis-norm(errvec)=1.77793e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240474 LUMO (B2u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708978 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578391 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578437 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240474 LUMO = 0.13992816978868 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737314 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081659 LUMO = 0.143080745657894 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538826 Ecoul = 28.429073991299333 +cycle= 324 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 6.34e-13 |ddm|= 4.5e-13 + CPU time for cycle= 324 10.61 sec, wall time 1.78 sec +diis-norm(errvec)=1.90958e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240484 LUMO (B1u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708983 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578441 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240484 LUMO = 0.139928169788671 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737341 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008169 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299525 +cycle= 325 E= -74.817689844089 delta_E= -2.84e-14 |g|= 5.92e-13 |ddm|= 3.21e-13 + CPU time for cycle= 325 10.64 sec, wall time 1.79 sec +diis-norm(errvec)=1.87616e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240472 LUMO (B1u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708974 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578402 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240472 LUMO = 0.139928169788706 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737297 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081656 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.42907399129951 +cycle= 326 E= -74.817689844089 delta_E= 0 |g|= 6.31e-13 |ddm|= 5.84e-13 + CPU time for cycle= 326 10.46 sec, wall time 1.71 sec +diis-norm(errvec)=1.70969e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240472 LUMO (B2u) = 0.132210314696079 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708968 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696079 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240472 LUMO = 0.139928169788694 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737355 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081686 LUMO = 0.143080745657858 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299482 +cycle= 327 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 6.49e-13 |ddm|= 1.08e-12 + CPU time for cycle= 327 9.99 sec, wall time 1.70 sec +diis-norm(errvec)=1.13846e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240463 LUMO (B1u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708955 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657844 LUMO = 0.132210314696172 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240463 LUMO = 0.139928169788672 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737325 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081676 LUMO = 0.143080745657872 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.429073991299525 +cycle= 328 E= -74.817689844089 delta_E= -2.84e-14 |g|= 6.92e-13 |ddm|= 6.16e-13 + CPU time for cycle= 328 10.33 sec, wall time 1.70 sec +diis-norm(errvec)=8.61734e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240475 LUMO (B2u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708947 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240475 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.146345152737325 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081661 LUMO = 0.143080745657874 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299553 +cycle= 329 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.04e-12 |ddm|= 6.54e-13 + CPU time for cycle= 329 9.81 sec, wall time 1.60 sec +diis-norm(errvec)=1.08053e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024047 LUMO (B1u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915604 LUMO = 0.135707429708946 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578405 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696154 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024047 LUMO = 0.139928169788694 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737343 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081654 LUMO = 0.143080745657906 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.42907399129949 +cycle= 330 E= -74.817689844089 delta_E= 2.84e-14 |g|= 5.29e-13 |ddm|= 4.35e-13 + CPU time for cycle= 330 8.77 sec, wall time 1.50 sec +diis-norm(errvec)=8.68394e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B2u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915601 LUMO = 0.135707429708951 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578434 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.13992816978866 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737318 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081684 LUMO = 0.143080745657872 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129942 +cycle= 331 E= -74.817689844089 delta_E= 0 |g|= 5.68e-13 |ddm|= 1.08e-12 + CPU time for cycle= 331 9.63 sec, wall time 1.60 sec +diis-norm(errvec)=1.79262e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240514 LUMO (B1u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708971 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578412 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240514 LUMO = 0.1399281697887 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737385 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081655 LUMO = 0.143080745657899 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.429073991299497 +cycle= 332 E= -74.817689844089 delta_E= 0 |g|= 6.09e-13 |ddm|= 5.15e-13 + CPU time for cycle= 332 10.18 sec, wall time 1.70 sec +diis-norm(errvec)=9.31919e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240485 LUMO (B1u) = 0.1322103146961 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.13570742970897 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578391 LUMO = 0.1322103146961 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696114 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240485 LUMO = 0.139928169788711 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737333 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081676 LUMO = 0.143080745657867 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299525 +cycle= 333 E= -74.817689844089 delta_E= -2.84e-14 |g|= 4.66e-13 |ddm|= 3.01e-13 + CPU time for cycle= 333 10.14 sec, wall time 1.70 sec +diis-norm(errvec)=7.71729e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240506 LUMO (B2u) = 0.132210314696157 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708997 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696163 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.132210314696157 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240506 LUMO = 0.139928169788661 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008167 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129954 +cycle= 334 E= -74.817689844089 delta_E= 2.84e-14 |g|= 5.47e-13 |ddm|= 8.46e-13 + CPU time for cycle= 334 9.88 sec, wall time 1.61 sec +diis-norm(errvec)=7.27998e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240466 LUMO (B1u) = 0.132210314696137 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708971 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240466 LUMO = 0.139928169788714 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737338 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081658 LUMO = 0.143080745657885 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.42907399129942 +cycle= 335 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 3.31e-13 |ddm|= 1.11e-12 + CPU time for cycle= 335 9.59 sec, wall time 1.60 sec +diis-norm(errvec)=1.19184e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240485 LUMO (B1u) = 0.132210314696115 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708938 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696149 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240485 LUMO = 0.139928169788676 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606251 LUMO = 0.146345152737299 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081681 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129944 +cycle= 336 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 7.01e-13 |ddm|= 3.46e-13 + CPU time for cycle= 336 9.09 sec, wall time 1.50 sec +diis-norm(errvec)=1.5914e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240525 LUMO (B1u) = 0.132210314696134 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708973 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578416 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240525 LUMO = 0.139928169788669 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737321 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081659 LUMO = 0.143080745657901 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129947 +cycle= 337 E= -74.817689844089 delta_E= -2.84e-14 |g|= 5.92e-13 |ddm|= 4.14e-13 + CPU time for cycle= 337 4.77 sec, wall time 0.80 sec +diis-norm(errvec)=7.49135e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240473 LUMO (B1u) = 0.132210314696136 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708949 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578438 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578447 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240473 LUMO = 0.139928169788684 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737294 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657895 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353885 Ecoul = 28.429073991299525 +cycle= 338 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.07e-12 |ddm|= 9.07e-13 + CPU time for cycle= 338 2.98 sec, wall time 0.51 sec +diis-norm(errvec)=1.3061e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240479 LUMO (B1u) = 0.132210314696107 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708974 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578416 LUMO = 0.132210314696107 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578445 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240479 LUMO = 0.139928169788663 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737354 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081683 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299596 +cycle= 339 E= -74.8176898440889 delta_E= 1.14e-13 |g|= 1.81e-12 |ddm|= 1.25e-12 + CPU time for cycle= 339 8.37 sec, wall time 1.39 sec +diis-norm(errvec)=1.44231e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024048 LUMO (B2u) = 0.132210314696139 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708993 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578401 LUMO = 0.132210314696156 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578392 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024048 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737301 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008168 LUMO = 0.143080745657895 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129953 +cycle= 340 E= -74.817689844089 delta_E= -8.53e-14 |g|= 7.9e-13 |ddm|= 4.62e-13 + CPU time for cycle= 340 10.00 sec, wall time 1.70 sec +diis-norm(errvec)=1.03223e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240464 LUMO (B1u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708971 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578446 LUMO = 0.132210314696149 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240464 LUMO = 0.139928169788681 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737283 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081686 LUMO = 0.143080745657889 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538836 Ecoul = 28.429073991299433 +cycle= 341 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 5.23e-13 |ddm|= 5.22e-13 + CPU time for cycle= 341 9.79 sec, wall time 1.60 sec +diis-norm(errvec)=5.89612e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240481 LUMO (B1u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708978 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240481 LUMO = 0.139928169788704 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737289 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081646 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299504 +cycle= 342 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 6.8e-13 |ddm|= 5.26e-13 + CPU time for cycle= 342 9.94 sec, wall time 1.69 sec +diis-norm(errvec)=1.5612e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240497 LUMO (B2u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708961 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578402 LUMO = 0.132210314696159 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240497 LUMO = 0.139928169788661 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081686 LUMO = 0.143080745657865 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299468 +cycle= 343 E= -74.8176898440889 delta_E= -4.26e-14 |g|= 9.26e-13 |ddm|= 5.87e-13 + CPU time for cycle= 343 10.47 sec, wall time 1.71 sec +diis-norm(errvec)=1.21682e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240495 LUMO (B1u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708991 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578412 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696114 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240495 LUMO = 0.139928169788697 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737333 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081653 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.42907399129949 +cycle= 344 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 6.11e-13 |ddm|= 3.91e-13 + CPU time for cycle= 344 9.94 sec, wall time 1.70 sec +diis-norm(errvec)=1.31025e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240461 LUMO (B2u) = 0.13221031469611 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708999 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.13221031469611 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240461 LUMO = 0.139928169788668 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737345 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081673 LUMO = 0.143080745657861 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129949 +cycle= 345 E= -74.817689844089 delta_E= -8.53e-14 |g|= 6.6e-13 |ddm|= 7.45e-13 + CPU time for cycle= 345 10.06 sec, wall time 1.69 sec +diis-norm(errvec)=1.72669e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240479 LUMO (B2u) = 0.132210314696112 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708984 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657839 LUMO = 0.132210314696112 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240479 LUMO = 0.139928169788672 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737358 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081644 LUMO = 0.143080745657881 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538856 Ecoul = 28.429073991299575 +cycle= 346 E= -74.817689844089 delta_E= 1.42e-14 |g|= 4.83e-13 |ddm|= 3.19e-13 + CPU time for cycle= 346 9.98 sec, wall time 1.61 sec +diis-norm(errvec)=5.43459e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240472 LUMO (B1u) = 0.132210314696129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915601 LUMO = 0.135707429708977 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578467 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240472 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737309 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081685 LUMO = 0.143080745657886 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299518 +cycle= 347 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 2.56e-13 |ddm|= 1.84e-13 + CPU time for cycle= 347 9.91 sec, wall time 1.69 sec +diis-norm(errvec)=7.16102e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240478 LUMO (B2u) = 0.132210314696138 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696138 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240478 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081654 LUMO = 0.14308074565786 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299553 +cycle= 348 E= -74.817689844089 delta_E= -4.26e-14 |g|= 9.4e-13 |ddm|= 2.79e-13 + CPU time for cycle= 348 11.13 sec, wall time 1.81 sec +diis-norm(errvec)=1.07294e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240485 LUMO (B2u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708984 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578401 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240485 LUMO = 0.139928169788689 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737332 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081664 LUMO = 0.143080745657857 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538866 Ecoul = 28.429073991299695 +cycle= 349 E= -74.817689844089 delta_E= 0 |g|= 7.53e-13 |ddm|= 2.49e-13 + CPU time for cycle= 349 9.59 sec, wall time 1.60 sec +diis-norm(errvec)=4.79197e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240497 LUMO (B2u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708954 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657845 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240497 LUMO = 0.139928169788674 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737349 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081656 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538856 Ecoul = 28.429073991299546 +cycle= 350 E= -74.817689844089 delta_E= -5.68e-14 |g|= 7.27e-13 |ddm|= 6.74e-13 + CPU time for cycle= 350 10.50 sec, wall time 1.80 sec +diis-norm(errvec)=1.80715e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240504 LUMO (B1u) = 0.132210314696135 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708973 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578392 LUMO = 0.132210314696165 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240504 LUMO = 0.139928169788693 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737315 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081681 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299546 +cycle= 351 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 6.38e-13 |ddm|= 5.03e-13 + CPU time for cycle= 351 10.17 sec, wall time 1.70 sec +diis-norm(errvec)=2.1657e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240456 LUMO (B1u) = 0.132210314696135 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708979 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578394 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696148 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240456 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737328 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081657 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299582 +cycle= 352 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 4.93e-13 |ddm|= 2.09e-13 + CPU time for cycle= 352 10.77 sec, wall time 1.80 sec +diis-norm(errvec)=1.48444e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240473 LUMO (B2u) = 0.132210314696094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708984 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696104 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578411 LUMO = 0.132210314696094 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240473 LUMO = 0.139928169788701 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737318 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081639 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129954 +cycle= 353 E= -74.817689844089 delta_E= -2.84e-14 |g|= 5.4e-13 |ddm|= 5.08e-13 + CPU time for cycle= 353 9.90 sec, wall time 1.60 sec +diis-norm(errvec)=4.63754e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240473 LUMO (B2u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708967 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240473 LUMO = 0.139928169788683 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737314 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081638 LUMO = 0.143080745657862 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299465 +cycle= 354 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 6.14e-13 |ddm|= 1.54e-13 + CPU time for cycle= 354 10.20 sec, wall time 1.70 sec +diis-norm(errvec)=6.67866e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240462 LUMO (B2u) = 0.132210314696115 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708939 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240462 LUMO = 0.139928169788695 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737351 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081666 LUMO = 0.143080745657859 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299468 +cycle= 355 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 1.29e-12 |ddm|= 7.68e-13 + CPU time for cycle= 355 4.86 sec, wall time 0.80 sec +diis-norm(errvec)=1.34149e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240477 LUMO (B1u) = 0.132210314696103 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429709033 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696103 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578446 LUMO = 0.132210314696165 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240477 LUMO = 0.139928169788683 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737303 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081677 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299433 +cycle= 356 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 5.24e-13 |ddm|= 6.74e-13 + CPU time for cycle= 356 1.82 sec, wall time 0.30 sec +diis-norm(errvec)=1.39063e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240474 LUMO (B1u) = 0.13221031469611 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547591559 LUMO = 0.13570742970898 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657844 LUMO = 0.13221031469611 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578379 LUMO = 0.132210314696142 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240474 LUMO = 0.139928169788668 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737333 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081641 LUMO = 0.14308074565787 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299433 +cycle= 357 E= -74.8176898440889 delta_E= 0 |g|= 1.32e-12 |ddm|= 5.08e-13 + CPU time for cycle= 357 1.80 sec, wall time 0.30 sec +diis-norm(errvec)=2.12184e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240513 LUMO (B1u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708976 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578433 LUMO = 0.13221031469615 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240513 LUMO = 0.139928169788673 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737306 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081683 LUMO = 0.143080745657887 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299546 +cycle= 358 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 6.17e-13 |ddm|= 2.65e-13 + CPU time for cycle= 358 2.76 sec, wall time 0.50 sec +diis-norm(errvec)=1.39298e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240495 LUMO (B2u) = 0.13221031469614 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709006 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240495 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737318 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.42907399129951 +cycle= 359 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 1.31e-12 |ddm|= 9.74e-13 + CPU time for cycle= 359 6.82 sec, wall time 1.10 sec +diis-norm(errvec)=1.77052e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240512 LUMO (B1u) = 0.132210314696109 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429709007 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696109 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696149 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240512 LUMO = 0.139928169788697 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737317 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081673 LUMO = 0.143080745657884 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299532 +cycle= 360 E= -74.8176898440889 delta_E= 0 |g|= 6.96e-13 |ddm|= 6.79e-13 + CPU time for cycle= 360 1.83 sec, wall time 0.30 sec +diis-norm(errvec)=9.72072e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240493 LUMO (B1u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578446 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696157 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240493 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737351 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.143080745657875 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.42907399129951 +cycle= 361 E= -74.817689844089 delta_E= -2.84e-14 |g|= 5.16e-13 |ddm|= 3.3e-13 + CPU time for cycle= 361 10.52 sec, wall time 1.80 sec +diis-norm(errvec)=1.91563e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240467 LUMO (B2u) = 0.132210314696105 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429709011 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578442 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696105 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240467 LUMO = 0.139928169788695 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737272 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008168 LUMO = 0.143080745657884 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299468 +cycle= 362 E= -74.817689844089 delta_E= 0 |g|= 5.83e-13 |ddm|= 7.24e-13 + CPU time for cycle= 362 10.76 sec, wall time 1.82 sec +diis-norm(errvec)=1.28189e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240505 LUMO (B2u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708993 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578394 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578453 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240505 LUMO = 0.13992816978868 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.14634515273736 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081658 LUMO = 0.143080745657881 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299546 +cycle= 363 E= -74.817689844089 delta_E= -1.42e-14 |g|= 4.36e-13 |ddm|= 3.54e-13 + CPU time for cycle= 363 10.74 sec, wall time 1.79 sec +diis-norm(errvec)=1.21717e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240471 LUMO (B1u) = 0.132210314696103 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.13570742970901 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578399 LUMO = 0.132210314696103 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578408 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240471 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737349 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081667 LUMO = 0.143080745657894 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299575 +cycle= 364 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 4.96e-13 |ddm|= 3.77e-13 + CPU time for cycle= 364 10.68 sec, wall time 1.78 sec +diis-norm(errvec)=8.41713e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240495 LUMO (B1u) = 0.132210314696109 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.13570742970896 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578447 LUMO = 0.132210314696109 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696142 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240495 LUMO = 0.13992816978869 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.14634515273733 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081678 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.429073991299553 +cycle= 365 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 9.33e-13 |ddm|= 8.48e-13 + CPU time for cycle= 365 10.22 sec, wall time 1.70 sec +diis-norm(errvec)=1.87154e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240464 LUMO (B2u) = 0.132210314696101 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915601 LUMO = 0.135707429709005 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578396 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578391 LUMO = 0.132210314696101 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240464 LUMO = 0.139928169788677 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737332 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081657 LUMO = 0.143080745657907 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299493 +cycle= 366 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 6.73e-13 |ddm|= 3.95e-13 + CPU time for cycle= 366 10.31 sec, wall time 1.70 sec +diis-norm(errvec)=8.33598e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240458 LUMO (B1u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429708968 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578399 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578433 LUMO = 0.132210314696143 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240458 LUMO = 0.13992816978867 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.14634515273733 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081653 LUMO = 0.143080745657895 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.429073991299433 +cycle= 367 E= -74.8176898440889 delta_E= 0 |g|= 6.58e-13 |ddm|= 1.03e-12 + CPU time for cycle= 367 9.66 sec, wall time 1.60 sec +diis-norm(errvec)=1.36787e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240472 LUMO (B2u) = 0.132210314696108 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709013 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578433 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578415 LUMO = 0.132210314696108 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240472 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737312 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081685 LUMO = 0.143080745657864 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129951 +cycle= 368 E= -74.817689844089 delta_E= -9.95e-14 |g|= 6.07e-13 |ddm|= 1.33e-12 + CPU time for cycle= 368 9.83 sec, wall time 1.60 sec +diis-norm(errvec)=8.85417e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240481 LUMO (B2u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708956 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240481 LUMO = 0.139928169788705 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737354 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008165 LUMO = 0.1430807456579 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538853 Ecoul = 28.429073991299575 +cycle= 369 E= -74.817689844089 delta_E= 2.84e-14 |g|= 5.49e-13 |ddm|= 5.62e-13 + CPU time for cycle= 369 10.20 sec, wall time 1.70 sec +diis-norm(errvec)=6.33566e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240477 LUMO (B2u) = 0.132210314696141 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708973 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578391 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240477 LUMO = 0.139928169788683 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737331 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081682 LUMO = 0.143080745657865 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129954 +cycle= 370 E= -74.817689844089 delta_E= 0 |g|= 1.06e-12 |ddm|= 6.65e-13 + CPU time for cycle= 370 1.89 sec, wall time 0.30 sec +diis-norm(errvec)=2.58801e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240463 LUMO (B1u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429709019 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578433 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240463 LUMO = 0.139928169788679 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737321 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081663 LUMO = 0.143080745657884 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299482 +cycle= 371 E= -74.817689844089 delta_E= -2.84e-14 |g|= 1.85e-12 |ddm|= 3.73e-13 + CPU time for cycle= 371 2.92 sec, wall time 0.50 sec +diis-norm(errvec)=3.38335e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240473 LUMO (B1u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708991 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578405 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240473 LUMO = 0.139928169788709 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081693 LUMO = 0.143080745657873 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.42907399129944 +cycle= 372 E= -74.817689844089 delta_E= 2.84e-14 |g|= 1.27e-12 |ddm|= 2.09e-13 + CPU time for cycle= 372 10.01 sec, wall time 1.70 sec +diis-norm(errvec)=2.51066e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024047 LUMO (B1u) = 0.132210314696144 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709022 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578447 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578416 LUMO = 0.132210314696152 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024047 LUMO = 0.139928169788717 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737343 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081664 LUMO = 0.1430807456579 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.42907399129946 +cycle= 373 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 1.19e-12 |ddm|= 7.39e-13 + CPU time for cycle= 373 9.79 sec, wall time 1.60 sec +diis-norm(errvec)=2.32892e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240484 LUMO (B1u) = 0.132210314696141 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.13570742970897 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240484 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737334 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081662 LUMO = 0.143080745657893 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129949 +cycle= 374 E= -74.8176898440889 delta_E= -1.42e-14 |g|= 1.32e-12 |ddm|= 4.31e-13 + CPU time for cycle= 374 9.60 sec, wall time 1.60 sec +diis-norm(errvec)=1.21612e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240446 LUMO (B1u) = 0.132210314696133 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708962 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240446 LUMO = 0.139928169788707 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.14634515273735 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081716 LUMO = 0.143080745657857 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299493 +cycle= 375 E= -74.8176898440889 delta_E= 0 |g|= 1.39e-12 |ddm|= 4.43e-13 + CPU time for cycle= 375 9.96 sec, wall time 1.69 sec +diis-norm(errvec)=2.19206e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B1u) = 0.132210314696126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709001 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578411 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657843 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788704 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606241 LUMO = 0.146345152737344 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081672 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.429073991299518 +cycle= 376 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 1.13e-12 |ddm|= 1.03e-12 + CPU time for cycle= 376 10.13 sec, wall time 1.70 sec +diis-norm(errvec)=1.20035e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240502 LUMO (B2u) = 0.132210314696109 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708991 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696166 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578368 LUMO = 0.132210314696109 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240502 LUMO = 0.139928169788694 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737325 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081673 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.429073991299543 +cycle= 377 E= -74.8176898440889 delta_E= 0 |g|= 3.62e-13 |ddm|= 4.21e-13 + CPU time for cycle= 377 10.26 sec, wall time 1.70 sec +diis-norm(errvec)=8.51804e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240491 LUMO (B1u) = 0.13221031469613 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915591 LUMO = 0.135707429708989 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578394 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578409 LUMO = 0.13221031469614 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240491 LUMO = 0.13992816978868 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737314 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.5217474700817 LUMO = 0.143080745657896 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299553 +cycle= 378 E= -74.8176898440889 delta_E= 0 |g|= 8.73e-13 |ddm|= 4.65e-13 + CPU time for cycle= 378 6.91 sec, wall time 1.11 sec +diis-norm(errvec)=2.04465e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B2u) = 0.132210314696114 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708991 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578393 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696114 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.14634515273733 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081658 LUMO = 0.143080745657887 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538856 Ecoul = 28.4290739912996 +cycle= 379 E= -74.817689844089 delta_E= -2.84e-14 |g|= 4.25e-13 |ddm|= 2.05e-13 + CPU time for cycle= 379 9.03 sec, wall time 1.50 sec +diis-norm(errvec)=7.73792e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240491 LUMO (B2u) = 0.132210314696127 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708986 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578387 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240491 LUMO = 0.139928169788707 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.146345152737303 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081663 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299553 +cycle= 380 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 7.98e-13 |ddm|= 6.39e-13 + CPU time for cycle= 380 10.46 sec, wall time 1.79 sec +diis-norm(errvec)=2.10837e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024048 LUMO (B1u) = 0.132210314696141 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708964 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578436 LUMO = 0.132210314696141 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578391 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024048 LUMO = 0.139928169788686 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.14634515273735 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081653 LUMO = 0.143080745657895 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.42907399129954 +cycle= 381 E= -74.8176898440889 delta_E= 0 |g|= 6.35e-13 |ddm|= 7.17e-13 + CPU time for cycle= 381 9.85 sec, wall time 1.60 sec +diis-norm(errvec)=1.01379e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240495 LUMO (B1u) = 0.132210314696119 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708973 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578398 LUMO = 0.132210314696119 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240495 LUMO = 0.139928169788715 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737346 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081644 LUMO = 0.143080745657859 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299546 +cycle= 382 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 4.49e-13 |ddm|= 3.43e-13 + CPU time for cycle= 382 3.08 sec, wall time 0.50 sec +diis-norm(errvec)=5.15009e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240466 LUMO (B2u) = 0.132210314696131 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418654759156 LUMO = 0.135707429708992 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578415 LUMO = 0.132210314696149 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578439 LUMO = 0.132210314696131 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240466 LUMO = 0.139928169788719 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737282 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081674 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299575 +cycle= 383 E= -74.817689844089 delta_E= -5.68e-14 |g|= 6.79e-13 |ddm|= 5.89e-13 + CPU time for cycle= 383 7.18 sec, wall time 1.20 sec +diis-norm(errvec)=1.75563e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240483 LUMO (B1u) = 0.132210314696105 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708965 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696105 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578425 LUMO = 0.132210314696105 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240483 LUMO = 0.139928169788657 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737366 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081648 LUMO = 0.143080745657862 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129947 +cycle= 384 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 8.5e-13 |ddm|= 1.24e-12 + CPU time for cycle= 384 1.81 sec, wall time 0.30 sec +diis-norm(errvec)=1.73201e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024047 LUMO (B1u) = 0.132210314696132 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708992 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578388 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578452 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024047 LUMO = 0.139928169788668 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737347 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081654 LUMO = 0.143080745657906 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538856 Ecoul = 28.429073991299543 +cycle= 385 E= -74.817689844089 delta_E= -1.14e-13 |g|= 9.33e-13 |ddm|= 5.31e-13 + CPU time for cycle= 385 1.80 sec, wall time 0.30 sec +diis-norm(errvec)=1.87947e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240458 LUMO (B1u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708979 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578402 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240458 LUMO = 0.139928169788644 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606251 LUMO = 0.146345152737316 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081644 LUMO = 0.143080745657873 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299525 +cycle= 386 E= -74.817689844089 delta_E= 5.68e-14 |g|= 8.41e-13 |ddm|= 4.69e-13 + CPU time for cycle= 386 9.90 sec, wall time 1.71 sec +diis-norm(errvec)=8.24457e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240517 LUMO (B1u) = 0.132210314696125 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708981 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578397 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240517 LUMO = 0.139928169788671 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737307 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081636 LUMO = 0.14308074565789 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299504 +cycle= 387 E= -74.817689844089 delta_E= 0 |g|= 8.91e-13 |ddm|= 5.96e-13 + CPU time for cycle= 387 9.81 sec, wall time 1.59 sec +diis-norm(errvec)=1.43127e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240506 LUMO (B2u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708984 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578403 LUMO = 0.132210314696144 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578407 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240506 LUMO = 0.139928169788701 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737321 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008166 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.429073991299568 +cycle= 388 E= -74.817689844089 delta_E= -2.84e-14 |g|= 7.5e-13 |ddm|= 6.49e-13 + CPU time for cycle= 388 9.94 sec, wall time 1.70 sec +diis-norm(errvec)=1.16636e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240471 LUMO (B2u) = 0.132210314696121 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708992 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578405 LUMO = 0.132210314696121 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240471 LUMO = 0.139928169788713 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737345 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081683 LUMO = 0.143080745657884 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299482 +cycle= 389 E= -74.8176898440889 delta_E= 8.53e-14 |g|= 1.18e-12 |ddm|= 4.2e-13 + CPU time for cycle= 389 10.00 sec, wall time 1.70 sec +diis-norm(errvec)=1.59798e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240468 LUMO (B2u) = 0.132210314696111 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708983 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578427 LUMO = 0.132210314696111 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240468 LUMO = 0.139928169788681 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737349 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081673 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.429073991299454 +cycle= 390 E= -74.8176898440889 delta_E= 0 |g|= 1.6e-12 |ddm|= 6.78e-13 + CPU time for cycle= 390 10.58 sec, wall time 1.71 sec +diis-norm(errvec)=2.41377e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240477 LUMO (B2u) = 0.132210314696105 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708974 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.132210314696154 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696105 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240477 LUMO = 0.139928169788689 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737353 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081671 LUMO = 0.143080745657865 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538858 Ecoul = 28.429073991299603 +cycle= 391 E= -74.817689844089 delta_E= -7.11e-14 |g|= 6.31e-13 |ddm|= 2.87e-13 + CPU time for cycle= 391 10.04 sec, wall time 1.70 sec +diis-norm(errvec)=1.01145e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240506 LUMO (B1u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708984 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578405 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578407 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240506 LUMO = 0.139928169788674 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737346 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081643 LUMO = 0.143080745657902 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.429073991299475 +cycle= 392 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 6.82e-13 |ddm|= 6.47e-13 + CPU time for cycle= 392 10.14 sec, wall time 1.70 sec +diis-norm(errvec)=2.10438e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240458 LUMO (B2u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915599 LUMO = 0.135707429709017 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240458 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737315 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081676 LUMO = 0.143080745657894 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538832 Ecoul = 28.429073991299404 +cycle= 393 E= -74.8176898440889 delta_E= 0 |g|= 6.37e-13 |ddm|= 3.03e-13 + CPU time for cycle= 393 9.90 sec, wall time 1.61 sec +diis-norm(errvec)=1.3534e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B1u) = 0.132210314696136 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708965 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788671 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737313 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081681 LUMO = 0.143080745657873 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129943 +cycle= 394 E= -74.817689844089 delta_E= -8.53e-14 |g|= 7.72e-13 |ddm|= 8.26e-13 + CPU time for cycle= 394 9.60 sec, wall time 1.59 sec +diis-norm(errvec)=1.49666e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240479 LUMO (B1u) = 0.132210314696097 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915601 LUMO = 0.135707429708997 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578419 LUMO = 0.132210314696097 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578451 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240479 LUMO = 0.139928169788683 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737281 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081675 LUMO = 0.143080745657863 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538839 Ecoul = 28.42907399129944 +cycle= 395 E= -74.817689844089 delta_E= 4.26e-14 |g|= 7.54e-13 |ddm|= 3.69e-13 + CPU time for cycle= 395 9.69 sec, wall time 1.60 sec +diis-norm(errvec)=1.59281e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240487 LUMO (B1u) = 0.132210314696116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708989 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578403 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578442 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240487 LUMO = 0.139928169788689 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737338 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008167 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.429073991299447 +cycle= 396 E= -74.817689844089 delta_E= -4.26e-14 |g|= 4.9e-13 |ddm|= 1.27e-13 + CPU time for cycle= 396 10.26 sec, wall time 1.79 sec +diis-norm(errvec)=1.04662e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240469 LUMO (B1u) = 0.132210314696128 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708963 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240469 LUMO = 0.139928169788688 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737308 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081664 LUMO = 0.143080745657871 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538856 Ecoul = 28.42907399129961 +cycle= 397 E= -74.817689844089 delta_E= 4.26e-14 |g|= 5.92e-13 |ddm|= 7.97e-13 + CPU time for cycle= 397 10.04 sec, wall time 1.61 sec +diis-norm(errvec)=1.14813e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240496 LUMO (B2u) = 0.132210314696129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.13570742970898 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696136 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657841 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240496 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.146345152737354 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081664 LUMO = 0.143080745657879 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299465 +cycle= 398 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 4.34e-13 |ddm|= 4.58e-13 + CPU time for cycle= 398 10.20 sec, wall time 1.70 sec +diis-norm(errvec)=8.30908e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240482 LUMO (B2u) = 0.13221031469612 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915601 LUMO = 0.135707429708981 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696142 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578438 LUMO = 0.13221031469612 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240482 LUMO = 0.1399281697887 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737331 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.143080745657873 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.429073991299546 +cycle= 399 E= -74.8176898440889 delta_E= 0 |g|= 4e-13 |ddm|= 1.74e-13 + CPU time for cycle= 399 9.99 sec, wall time 1.70 sec +diis-norm(errvec)=1.07317e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240519 LUMO (B1u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708966 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578416 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696134 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240519 LUMO = 0.139928169788696 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737313 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081678 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353884 Ecoul = 28.429073991299433 +cycle= 400 E= -74.817689844089 delta_E= -5.68e-14 |g|= 6.22e-13 |ddm|= 2.25e-13 + CPU time for cycle= 400 9.82 sec, wall time 1.60 sec +diis-norm(errvec)=8.75858e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240481 LUMO (B1u) = 0.132210314696104 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709017 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578418 LUMO = 0.132210314696104 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578452 LUMO = 0.132210314696109 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240481 LUMO = 0.139928169788679 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737301 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081669 LUMO = 0.143080745657896 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.429073991299518 +cycle= 401 E= -74.817689844089 delta_E= 1.42e-14 |g|= 7.42e-13 |ddm|= 4.74e-13 + CPU time for cycle= 401 9.57 sec, wall time 1.60 sec +diis-norm(errvec)=9.28247e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240475 LUMO (B2u) = 0.132210314696139 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708987 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240475 LUMO = 0.139928169788659 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606244 LUMO = 0.146345152737322 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081679 LUMO = 0.143080745657884 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.429073991299536 +cycle= 402 E= -74.817689844089 delta_E= 0 |g|= 5.03e-13 |ddm|= 3.76e-13 + CPU time for cycle= 402 9.11 sec, wall time 1.50 sec +diis-norm(errvec)=6.92813e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240479 LUMO (B1u) = 0.132210314696125 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708991 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578441 LUMO = 0.132210314696125 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578368 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240479 LUMO = 0.139928169788688 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737329 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081662 LUMO = 0.143080745657878 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538862 Ecoul = 28.42907399129968 +cycle= 403 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 9.59e-13 |ddm|= 1.01e-13 + CPU time for cycle= 403 6.28 sec, wall time 1.09 sec +diis-norm(errvec)=2.14695e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240479 LUMO (B2u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915591 LUMO = 0.135707429708966 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578399 LUMO = 0.132210314696153 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578398 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240479 LUMO = 0.139928169788689 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737329 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008167 LUMO = 0.143080745657883 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.42907399129953 +cycle= 404 E= -74.8176898440889 delta_E= 0 |g|= 4.09e-13 |ddm|= 2.17e-13 + CPU time for cycle= 404 10.05 sec, wall time 1.70 sec +diis-norm(errvec)=6.66823e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024048 LUMO (B1u) = 0.132210314696133 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708958 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696133 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024048 LUMO = 0.139928169788703 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737304 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081682 LUMO = 0.143080745657899 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129945 +cycle= 405 E= -74.8176898440889 delta_E= 0 |g|= 1.29e-12 |ddm|= 5.51e-13 + CPU time for cycle= 405 10.04 sec, wall time 1.61 sec +diis-norm(errvec)=2.13873e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024048 LUMO (B2u) = 0.132210314696115 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708967 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696156 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578446 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024048 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737325 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081648 LUMO = 0.143080745657857 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538852 Ecoul = 28.429073991299546 +cycle= 406 E= -74.817689844089 delta_E= -4.26e-14 |g|= 1.11e-12 |ddm|= 2.52e-13 + CPU time for cycle= 406 9.53 sec, wall time 1.60 sec +diis-norm(errvec)=1.17088e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240484 LUMO (B1u) = 0.132210314696118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708976 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578417 LUMO = 0.132210314696118 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240484 LUMO = 0.139928169788676 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606245 LUMO = 0.146345152737306 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081693 LUMO = 0.143080745657882 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129954 +cycle= 407 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 1.29e-12 |ddm|= 5.32e-13 + CPU time for cycle= 407 9.63 sec, wall time 1.60 sec +diis-norm(errvec)=1.44711e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B2u) = 0.132210314696137 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708994 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578434 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606239 LUMO = 0.146345152737312 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081677 LUMO = 0.143080745657877 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129948 +cycle= 408 E= -74.8176898440889 delta_E= 0 |g|= 1.12e-12 |ddm|= 8.07e-13 + CPU time for cycle= 408 9.97 sec, wall time 1.70 sec +diis-norm(errvec)=1.28063e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240468 LUMO (B2u) = 0.132210314696096 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429709015 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578435 LUMO = 0.132210314696129 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578406 LUMO = 0.132210314696096 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240468 LUMO = 0.139928169788708 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560625 LUMO = 0.146345152737301 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.52174747008167 LUMO = 0.143080745657868 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538856 Ecoul = 28.429073991299624 +cycle= 409 E= -74.8176898440889 delta_E= -2.84e-14 |g|= 1.06e-12 |ddm|= 4.6e-13 + CPU time for cycle= 409 10.06 sec, wall time 1.69 sec +diis-norm(errvec)=9.98569e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240479 LUMO (B1u) = 0.132210314696104 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708975 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578426 LUMO = 0.132210314696104 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578414 LUMO = 0.132210314696146 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240479 LUMO = 0.139928169788732 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737315 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081681 LUMO = 0.143080745657875 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.2467638353886 Ecoul = 28.429073991299646 +cycle= 410 E= -74.817689844089 delta_E= -2.84e-14 |g|= 6.76e-13 |ddm|= 7.22e-13 + CPU time for cycle= 410 9.89 sec, wall time 1.61 sec +diis-norm(errvec)=1.45307e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240496 LUMO (B2u) = 0.132210314696116 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4186547591559 LUMO = 0.135707429708994 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578369 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696116 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240496 LUMO = 0.139928169788677 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737344 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081643 LUMO = 0.143080745657878 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129956 +cycle= 411 E= -74.8176898440889 delta_E= 2.84e-14 |g|= 3.79e-13 |ddm|= 6.24e-13 + CPU time for cycle= 411 9.48 sec, wall time 1.60 sec +diis-norm(errvec)=1.08215e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B1u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915597 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578424 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578416 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788692 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737335 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081681 LUMO = 0.143080745657854 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538835 Ecoul = 28.429073991299468 +cycle= 412 E= -74.8176898440889 delta_E= 5.68e-14 |g|= 7.03e-13 |ddm|= 7.62e-13 + CPU time for cycle= 412 9.78 sec, wall time 1.60 sec +diis-norm(errvec)=8.81065e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240465 LUMO (B1u) = 0.132210314696137 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708998 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578443 LUMO = 0.132210314696137 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578429 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240465 LUMO = 0.13992816978871 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737296 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081663 LUMO = 0.143080745657894 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538855 Ecoul = 28.42907399129956 +cycle= 413 E= -74.817689844089 delta_E= -1.14e-13 |g|= 8.51e-13 |ddm|= 8.29e-13 + CPU time for cycle= 413 9.94 sec, wall time 1.69 sec +diis-norm(errvec)=9.52591e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240498 LUMO (B1u) = 0.132210314696139 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915591 LUMO = 0.13570742970898 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578404 LUMO = 0.132210314696139 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578422 LUMO = 0.132210314696145 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240498 LUMO = 0.139928169788715 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737309 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081649 LUMO = 0.143080745657889 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538836 Ecoul = 28.429073991299408 +cycle= 414 E= -74.817689844089 delta_E= 2.84e-14 |g|= 1.32e-12 |ddm|= 6.31e-13 + CPU time for cycle= 414 10.11 sec, wall time 1.70 sec +diis-norm(errvec)=1.23731e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240511 LUMO (B1u) = 0.132210314696123 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.13570742970903 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578446 LUMO = 0.132210314696123 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.7110889765784 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240511 LUMO = 0.139928169788699 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606251 LUMO = 0.146345152737311 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081666 LUMO = 0.143080745657885 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.429073991299504 +cycle= 415 E= -74.8176898440889 delta_E= 4.26e-14 |g|= 9.01e-13 |ddm|= 8.42e-13 + CPU time for cycle= 415 10.23 sec, wall time 1.70 sec +diis-norm(errvec)=1.1297e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240481 LUMO (B2u) = 0.132210314696127 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915593 LUMO = 0.135707429708966 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578454 LUMO = 0.132210314696151 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578413 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240481 LUMO = 0.139928169788688 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606248 LUMO = 0.14634515273734 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081667 LUMO = 0.143080745657869 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538846 Ecoul = 28.42907399129949 +cycle= 416 E= -74.817689844089 delta_E= -5.68e-14 |g|= 4.21e-13 |ddm|= 1.11e-12 + CPU time for cycle= 416 10.68 sec, wall time 1.81 sec +diis-norm(errvec)=1.24352e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240453 LUMO (B2u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915594 LUMO = 0.135707429708981 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578416 LUMO = 0.13221031469613 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578421 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240453 LUMO = 0.1399281697887 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737317 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081667 LUMO = 0.143080745657847 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.429073991299468 +cycle= 417 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 9.06e-13 |ddm|= 6.67e-13 + CPU time for cycle= 417 10.63 sec, wall time 1.70 sec +diis-norm(errvec)=1.02906e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240481 LUMO (B2u) = 0.132210314696115 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915601 LUMO = 0.135707429709001 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696135 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578439 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240481 LUMO = 0.1399281697887 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.14634515273732 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081687 LUMO = 0.143080745657895 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538842 Ecoul = 28.42907399129946 +cycle= 418 E= -74.817689844089 delta_E= -5.68e-14 |g|= 5.76e-13 |ddm|= 5.45e-13 + CPU time for cycle= 418 10.11 sec, wall time 1.70 sec +diis-norm(errvec)=1.00215e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B2u) = 0.132210314696143 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708982 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578428 LUMO = 0.132210314696148 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578453 LUMO = 0.132210314696143 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606246 LUMO = 0.146345152737298 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081698 LUMO = 0.143080745657876 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538834 Ecoul = 28.429073991299447 +cycle= 419 E= -74.8176898440889 delta_E= 7.11e-14 |g|= 1.39e-12 |ddm|= 7.89e-13 + CPU time for cycle= 419 9.73 sec, wall time 1.60 sec +diis-norm(errvec)=2.07802e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240497 LUMO (B1u) = 0.132210314696122 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429708958 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696122 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578415 LUMO = 0.132210314696126 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240497 LUMO = 0.139928169788698 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606251 LUMO = 0.146345152737324 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081646 LUMO = 0.143080745657872 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538845 Ecoul = 28.429073991299497 +cycle= 420 E= -74.817689844089 delta_E= -7.11e-14 |g|= 1.73e-12 |ddm|= 3.53e-13 + CPU time for cycle= 420 9.81 sec, wall time 1.69 sec +diis-norm(errvec)=2.49278e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240502 LUMO (B1u) = 0.132210314696111 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915592 LUMO = 0.135707429708969 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578393 LUMO = 0.132210314696111 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578423 LUMO = 0.132210314696128 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240502 LUMO = 0.139928169788691 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606249 LUMO = 0.146345152737335 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081663 LUMO = 0.143080745657898 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538848 Ecoul = 28.42907399129951 +cycle= 421 E= -74.817689844089 delta_E= 0 |g|= 1.02e-12 |ddm|= 5.83e-13 + CPU time for cycle= 421 9.97 sec, wall time 1.61 sec +diis-norm(errvec)=1.76122e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240488 LUMO (B1u) = 0.132210314696113 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915598 LUMO = 0.135707429708973 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578444 LUMO = 0.132210314696113 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.132210314696147 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240488 LUMO = 0.139928169788694 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606247 LUMO = 0.146345152737278 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081666 LUMO = 0.143080745657908 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538849 Ecoul = 28.42907399129953 +cycle= 422 E= -74.817689844089 delta_E= 0 |g|= 7.13e-13 |ddm|= 6.11e-13 + CPU time for cycle= 422 9.60 sec, wall time 1.60 sec +diis-norm(errvec)=1.12943e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611672790240489 LUMO (B1u) = 0.132210314696117 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429708948 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.7110889765784 LUMO = 0.132210314696117 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578407 LUMO = 0.132210314696127 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240489 LUMO = 0.139928169788713 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606243 LUMO = 0.146345152737362 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081664 LUMO = 0.143080745657885 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.42907399129949 +cycle= 423 E= -74.8176898440889 delta_E= 1.42e-14 |g|= 6.76e-13 |ddm|= 3.22e-13 + CPU time for cycle= 423 10.13 sec, wall time 1.70 sec +diis-norm(errvec)=9.75082e-13 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61167279024048 LUMO (B1u) = 0.132210314696124 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915595 LUMO = 0.135707429709016 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578431 LUMO = 0.132210314696124 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.711088976578432 LUMO = 0.13221031469615 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.61167279024048 LUMO = 0.139928169788687 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.0759414560624 LUMO = 0.146345152737378 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081661 LUMO = 0.14308074565788 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538838 Ecoul = 28.42907399129942 +cycle= 424 E= -74.817689844089 delta_E= -1.42e-14 |g|= 9.71e-13 |ddm|= 9.68e-14 + CPU time for cycle= 424 10.27 sec, wall time 1.70 sec +alpha HOMO (B3u) = -0.611672790240484 LUMO (B1u) = 0.132210314696115 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41865475915596 LUMO = 0.135707429709006 + mo_energy = [-2.07083314e+01 -1.41865476e+00 1.35707430e-01 4.60848844e-01 + 4.76557838e-01 8.64820970e-01 1.46476250e+00 1.51490081e+00 + 3.59058599e+00 3.62706113e+00 3.63948657e+00 3.71231818e+00 + 4.20346616e+00 4.28425056e+00 1.04906878e+01 1.05563935e+01 + 1.05785997e+01 1.24893422e+01 1.25741494e+01 1.63452135e+01 + 4.69376673e+01 4.69963121e+01 6.29643607e+01 1.98489601e+02 + 1.98515343e+02 2.15578913e+02 8.94405193e+02] +alpha-B1g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B2g nocc = 0 + mo_energy = [ 0.47249384 1.50171003 3.61172302 3.63636719 4.26323871 + 10.52885397 10.57303322 12.55270297 46.981619 198.50890791] +alpha-B3g nocc = 0 + mo_energy = [ 0.46084884 1.4647625 3.59058599 3.62706113 4.20346616 + 10.49068777 10.55639349 12.48934217 46.93766725 198.48960053] +alpha-Au nocc = 0 + mo_energy = [ 1.3235469 3.99984615 11.75666939 103.26120777] +alpha-B1u nocc = 1 HOMO = -0.711088976578446 LUMO = 0.132210314696115 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B2u nocc = 1 HOMO = -0.71108897657842 LUMO = 0.132210314696132 + mo_energy = [-7.11088977e-01 1.32210315e-01 6.75828422e-01 1.30876977e+00 + 1.33267689e+00 2.63478344e+00 3.96375856e+00 4.02207570e+00 + 9.20864970e+00 1.17048450e+01 1.17882102e+01 3.30569118e+01 + 1.03233687e+02 1.03277735e+02 1.16453633e+02 3.95058830e+02] +alpha-B3u nocc = 1 HOMO = -0.611672790240484 LUMO = 0.139928169788682 + mo_energy = [-6.11672790e-01 1.39928170e-01 7.09651550e-01 1.32354690e+00 + 1.33577483e+00 2.70191312e+00 3.99984615e+00 4.02960473e+00 + 9.28648969e+00 1.17566694e+01 1.17988094e+01 3.31174594e+01 + 1.03261208e+02 1.03283246e+02 1.16488452e+02 3.95074287e+02] +beta-Ag nocc = 2 HOMO = -1.07594145606242 LUMO = 0.146345152737314 + mo_energy = [-2.06300901e+01 -1.07594146e+00 1.46345153e-01 4.77796893e-01 + 4.80205367e-01 9.16062449e-01 1.55496441e+00 1.57262308e+00 + 3.61828497e+00 3.64165565e+00 3.64943828e+00 3.80280649e+00 + 4.36289811e+00 4.38023027e+00 1.05618909e+01 1.05996216e+01 + 1.06122305e+01 1.26288670e+01 1.26414772e+01 1.64159964e+01 + 4.70002478e+01 4.70278123e+01 6.29932523e+01 1.98504575e+02 + 1.98523255e+02 2.15588087e+02 8.94407854e+02] +beta-B1g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B2g nocc = 0 + mo_energy = [ 0.47938517 1.55861867 3.63191598 3.6474938 4.36664309 + 10.58388126 10.60907701 12.63826371 47.02090785 198.51858466] +beta-B3g nocc = 0 + mo_energy = [ 0.47779689 1.57262308 3.61828497 3.64165565 4.38023027 + 10.56189092 10.59962156 12.628867 47.00024782 198.50457538] +beta-Au nocc = 0 + mo_energy = [ 1.33374373 4.05126581 11.84078317 103.28985024] +beta-B1u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B2u nocc = 0 + mo_energy = [6.24748187e-02 1.97642545e-01 8.02064032e-01 1.32563173e+00 + 1.33864360e+00 2.79082091e+00 4.03886502e+00 4.05866803e+00 + 9.32988713e+00 1.18214855e+01 1.18523812e+01 3.31180484e+01 + 1.03272539e+02 1.03300243e+02 1.16474823e+02 3.95064702e+02] +beta-B3u nocc = 1 HOMO = -0.521747470081683 LUMO = 0.143080745657868 + mo_energy = [-5.21747470e-01 1.43080746e-01 7.30615893e-01 1.33374373e+00 + 1.34026104e+00 2.74226681e+00 4.05126581e+00 4.06112314e+00 + 9.32676053e+00 1.18407832e+01 1.18562506e+01 3.31414470e+01 + 1.03289850e+02 1.03303709e+02 1.16497905e+02 3.95077256e+02] +multiplicity = 2.0093594 2S+1 = 3.0062331 +E1 = -103.24676383538844 Ecoul = 28.429073991299482 +Extra cycle E= -74.817689844089 delta_E= 0 |g|= 1.13e-12 |ddm|= 9.68e-14 + CPU time for scf_cycle 4065.05 sec, wall time 677.90 sec + CPU time for SCF 4066.44 sec, wall time 678.07 sec +converged SCF energy = -74.817689844089 = 2.0093594 2S+1 = 3.0062331 diff --git a/O/NR/PySCF-MRCC/AE/aCV5Z/CCSDTQ/NetworkStorage/mrcc.out b/O/NR/PySCF-MRCC/AE/aCV5Z/CCSDTQ/NetworkStorage/mrcc.out new file mode 100644 index 0000000..a28a4a1 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV5Z/CCSDTQ/NetworkStorage/mrcc.out @@ -0,0 +1,650 @@ +Starting run at: Wed Jul 30 10:35:29 EDT 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Version: 25.1.1 + + ************************ 2025-07-30 10:36:00 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV5Z-EMSL +iface=cfour +uncontract=off +calc=CCSDTQ +ccprog=mrcc +mem=990GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=1 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv5z-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=ccsdtq + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=990gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=1 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + ispstart= + ispend= + + ************************ 2025-07-30 10:36:04 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 53 + Number of diagrams in T^4 equations: 74 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.0945E+14 + Probable CPU time per iteration step (hours): 2094.45 + Required memory (Mbytes): 128002.5 + Number of intermediates: 104 + Number of intermediates to be stored: 44 + Length of intermediate file (Mbytes): 7205.2 + + ************************ 2025-07-30 10:36:07 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 4 ) calculation + + + Allocation of 1013760.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 256 + Number of 2 -fold excitations: 88651 + Number of 3 -fold excitations: 16793170 + Number of 4 -fold excitations: 1631882701 + Total number of configurations: 1648764779 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 4957.4 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 91886.9490 91886.9490 + Integer: 14715.4519 + Total: 106602.4009 106602.4009 + + + ************************ 2025-07-30 10:44:36 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 91886.9 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 256 + Number of 2-fold excitations: 88651 + Number of 3-fold excitations: 16793170 + Number of 4-fold excitations: 1631882701 + Total number of determinants: 1648764779 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 4957.4 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.601446337662 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 71.67234179 + CPU time [min]: 1850.991 Wall time [min]: 267.112 + + Iteration 1 CC energy: -74.96909596 Energy decrease: 0.36688081 + ====================================================================== + Norm of residual vector: 2.51537023 + CPU time [min]: 3822.634 Wall time [min]: 534.629 + + Iteration 2 CC energy: -75.02430295 Energy decrease: 0.05520698 + ====================================================================== + Norm of residual vector: 0.33246707 + CPU time [min]: 5717.927 Wall time [min]: 794.473 + + Iteration 3 CC energy: -75.06534903 Energy decrease: 0.04104608 + ====================================================================== + Norm of residual vector: 0.15317303 + CPU time [min]: 7610.695 Wall time [min]: 1058.518 + + Iteration 4 CC energy: -75.05823716 Energy decrease: 0.00711186 + ====================================================================== + Norm of residual vector: 0.06788851 + CPU time [min]: 9445.430 Wall time [min]: 1318.819 + + Iteration 5 CC energy: -75.06170053 Energy decrease: 0.00346337 + ====================================================================== + Norm of residual vector: 0.01765249 + CPU time [min]: 11240.849 Wall time [min]: 1576.516 + + Iteration 6 CC energy: -75.06234083 Energy decrease: 0.00064030 + ====================================================================== + Norm of residual vector: 0.00817097 + CPU time [min]: 13075.138 Wall time [min]: 1837.191 + + Iteration 7 CC energy: -75.06235371 Energy decrease: 0.00001288 + ====================================================================== + Norm of residual vector: 0.00444973 + CPU time [min]: 14801.599 Wall time [min]: 2091.650 + + Iteration 8 CC energy: -75.06238596 Energy decrease: 0.00003225 + ====================================================================== + Norm of residual vector: 0.00192653 + CPU time [min]: 16643.547 Wall time [min]: 2357.791 + + Iteration 9 CC energy: -75.06243163 Energy decrease: 0.00004567 + ====================================================================== + Norm of residual vector: 0.00095554 + CPU time [min]: 18522.607 Wall time [min]: 2628.603 + + Iteration 10 CC energy: -75.06243492 Energy decrease: 0.00000329 + ====================================================================== + Norm of residual vector: 0.00042069 + CPU time [min]: 20359.871 Wall time [min]: 2900.047 + + Iteration 11 CC energy: -75.06242477 Energy decrease: 0.00001015 + ====================================================================== + Norm of residual vector: 0.00017117 + CPU time [min]: 22263.077 Wall time [min]: 3180.906 + + Iteration 12 CC energy: -75.06242136 Energy decrease: 0.00000341 + ====================================================================== + Norm of residual vector: 0.00007146 + CPU time [min]: 24105.978 Wall time [min]: 3456.877 + + Iteration 13 CC energy: -75.06242412 Energy decrease: 0.00000276 + ====================================================================== + Norm of residual vector: 0.00002858 + CPU time [min]: 25926.253 Wall time [min]: 3732.585 + + Iteration 14 CC energy: -75.06242408 Energy decrease: 0.00000004 + ====================================================================== + Norm of residual vector: 0.00001009 + CPU time [min]: 27860.610 Wall time [min]: 4022.062 + + Iteration 15 CC energy: -75.06242397 Energy decrease: 0.00000010 + ====================================================================== + Norm of residual vector: 0.00000455 + CPU time [min]: 29667.541 Wall time [min]: 4301.137 + + Iteration 16 CC energy: -75.06242404 Energy decrease: 0.00000007 + ====================================================================== + Norm of residual vector: 0.00000168 + CPU time [min]: 31533.621 Wall time [min]: 4589.387 + + Iteration 17 CC energy: -75.06242400 Energy decrease: 0.00000004 + ====================================================================== + Norm of residual vector: 0.00000064 + CPU time [min]: 33484.594 Wall time [min]: 4888.238 + + Iteration 18 CC energy: -75.06242400 Energy decrease: 4.1703E-09 + ====================================================================== + + Iteration has converged in 18 steps. + + Final results: + Total CCSDTQ energy [au]: -75.062424001511 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.019626 2b -> 14b + -0.011058 2b -> 18b + -0.031916 2b -> 26b + 0.012526 2b -> 30b + -0.020072 2b -> 51b + -0.869242 3b -> 6b + -0.362740 3b -> 15b + -0.114409 3b -> 31b + -0.025377 3b -> 56b + 0.020978 2a -> 30a + 0.018428 2a -> 55a + 0.014554 3a -> 6a + 0.012302 3a -> 15a + 0.012690 3a -> 48a + -0.012664 4a -> 32a + -0.017784 5a -> 8a + -0.033712 5a -> 17a + -0.023808 5a -> 33a + 0.013661 5a -> 50a + -0.012343 2b 3b -> 5b 13b + 0.014517 2b 3b -> 15b 18b + -0.012526 2b 3b -> 4b 27b + 0.013232 2b 3b -> 7b 27b + -0.019905 2b 3b -> 5b 29b + -0.011529 2b 3b -> 18b 31b + -0.012663 2b 3b -> 5b 54b + -0.011887 2a 2b -> 18a 18b + -0.013625 3a 3b -> 18a 18b + -0.017220 3a 3b -> 26a 30b + -0.011014 3a 3b -> 51a 30b + -0.012213 3a 3b -> 26a 55b + -0.013376 3a 3b -> 51a 55b + -0.017279 3a 3b -> 29a 29b + -0.011291 3a 3b -> 54a 29b + -0.011931 3a 3b -> 29a 54b + -0.013362 3a 3b -> 54a 54b + -0.017220 3a 3b -> 27a 27b + -0.011014 3a 3b -> 52a 27b + -0.012213 3a 3b -> 27a 52b + -0.013376 3a 3b -> 52a 52b + -0.011421 3a 3b -> 6a 6b + -0.021271 3a 3b -> 15a 6b + -0.014291 3a 3b -> 31a 6b + -0.021771 3a 3b -> 6a 15b + -0.043294 3a 3b -> 15a 15b + -0.033427 3a 3b -> 31a 15b + -0.015387 3a 3b -> 6a 31b + -0.034520 3a 3b -> 15a 31b + -0.035956 3a 3b -> 31a 31b + -0.014147 3a 3b -> 56a 31b + -0.014720 3a 3b -> 31a 56b + -0.012759 3a 3b -> 56a 56b + 0.013970 2a 2b -> 17a 5b + 0.012731 3a 3b -> 17a 5b + -0.012481 5a 3b -> 30a 29b + -0.012203 5a 3b -> 28a 27b + -0.012203 5a 3b -> 29a 30b + 0.017201 5a 3b -> 6a 5b + 0.022792 5a 3b -> 15a 5b + -0.010288 5a 3b -> 48a 5b + -0.015710 5a 3b -> 17a 6b + -0.011663 5a 3b -> 33a 6b + -0.014155 5a 3b -> 8a 15b + -0.031084 5a 3b -> 17a 15b + -0.026157 5a 3b -> 33a 15b + -0.024100 5a 3b -> 17a 31b + -0.026475 5a 3b -> 33a 31b + -0.011281 5a 3b -> 58a 31b + -0.011155 5a 3b -> 33a 56b + -0.012221 4a 3b -> 28a 29b + 0.010232 4a 3b -> 6a 4b + 0.012898 4a 3b -> 15a 4b + -0.011235 4a 3b -> 6a 7b + -0.014768 4a 3b -> 15a 7b + -0.012344 4a 3b -> 15a 16b + -0.015651 4a 3b -> 16a 6b + -0.011350 4a 3b -> 32a 6b + -0.014712 4a 3b -> 7a 15b + -0.031067 4a 3b -> 16a 15b + -0.025578 4a 3b -> 32a 15b + -0.010257 4a 3b -> 7a 31b + -0.024247 4a 3b -> 16a 31b + -0.026080 4a 3b -> 32a 31b + -0.011143 4a 3b -> 57a 31b + -0.011086 4a 3b -> 32a 56b + -0.010766 2a 3b -> 18a 6b + -0.014911 2a 3b -> 9a 15b + -0.023849 2a 3b -> 18a 15b + 0.014236 2a 3b -> 43a 15b + -0.012425 2a 3b -> 9a 31b + -0.022732 2a 3b -> 18a 31b + 0.018413 2a 3b -> 43a 31b + 0.010309 2a 3b -> 43a 56b + -0.014731 2a 3b -> 29a 5b + -0.014158 2a 3b -> 54a 5b + -0.011942 3a 2b -> 13a 5b + -0.025487 3a 2b -> 29a 5b + -0.020238 3a 2b -> 54a 5b + -0.016112 3a 2b -> 27a 4b + -0.011877 3a 2b -> 52a 4b + 0.017008 3a 2b -> 27a 7b + 0.013167 3a 2b -> 52a 7b + 0.010848 3a 2b -> 27a 16b + 0.010130 3a 2b -> 52a 16b + -0.014135 3a 2b -> 15a 18b + -0.014414 3a 2b -> 31a 18b + 0.011999 3a 2b -> 31a 43b + 0.016113 4a 2b -> 26a 4b + 0.011877 4a 2b -> 51a 4b + -0.017031 4a 2b -> 26a 7b + -0.010370 4a 2b -> 30a 7b + -0.013157 4a 2b -> 51a 7b + -0.010936 4a 2b -> 26a 16b + -0.010103 4a 2b -> 51a 16b + -0.011996 4a 2b -> 12a 5b + -0.026087 4a 2b -> 28a 5b + -0.020729 4a 2b -> 53a 5b + -0.013523 4a 2b -> 16a 18b + -0.014400 4a 2b -> 32a 18b + 0.011987 4a 2b -> 32a 43b + 0.011699 5a 2b -> 9a 5b + -0.013802 5a 2b -> 14a 5b + 0.014157 5a 2b -> 18a 5b + -0.029630 5a 2b -> 30a 5b + -0.023884 5a 2b -> 55a 5b + -0.016474 5a 2b -> 28a 4b + -0.012325 5a 2b -> 53a 4b + 0.017400 5a 2b -> 28a 7b + 0.013640 5a 2b -> 53a 7b + 0.011150 5a 2b -> 28a 16b + 0.010440 5a 2b -> 53a 16b + -0.013491 5a 2b -> 17a 18b + -0.014656 5a 2b -> 33a 18b + 0.012185 5a 2b -> 33a 43b + -0.012634 4a 5a -> 16a 17a + -0.010508 4a 5a -> 28a 30a + 0.011687 4a 5a -> 17a 32a + -0.012021 4a 5a -> 16a 33a + -0.013793 4a 5a -> 32a 33a + -0.013160 3a 5a -> 15a 17a + -0.010960 3a 5a -> 29a 30a + 0.011221 3a 5a -> 17a 31a + -0.012354 3a 5a -> 15a 33a + -0.013362 3a 5a -> 31a 33a + -0.013167 3a 4a -> 15a 16a + -0.012877 3a 4a -> 26a 27a + 0.011304 3a 4a -> 16a 31a + -0.012094 3a 4a -> 15a 32a + -0.013167 3a 4a -> 31a 32a + -0.010189 3a 4a -> 51a 52a + + ************************ 2025-08-02 20:13:51 ************************* + Normal termination of mrcc. + ********************************************************************** +Program finished with exit code 0 at: Sat Aug 2 20:13:51 EDT 2025 diff --git a/O/NR/PySCF-MRCC/AE/aCV5Z/CCSDTpQ/mrcc-nodelocal.out b/O/NR/PySCF-MRCC/AE/aCV5Z/CCSDTpQ/mrcc-nodelocal.out new file mode 100644 index 0000000..89b79b0 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV5Z/CCSDTpQ/mrcc-nodelocal.out @@ -0,0 +1,1590 @@ + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-02-16 19:05:44 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV5Z-EMSL +iface=cfour +uncontract=off +calc=CC(5) +ccprog=mrcc +mem=1950GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv5z-emsl + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(5) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1950gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-02-16 19:05:45 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 80 + Number of diagrams in T^5 equations: 99 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.3441E+16 + Probable CPU time per iteration step (hours): 234407.41 + Required memory (Mbytes): 7283507.6 + Number of intermediates: 141 + Number of intermediates to be stored: 56 + Length of intermediate file (Mbytes): 59689.9 + + ************************ 2025-02-16 19:05:45 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 5 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 256 + Number of 2 -fold excitations: 88651 + Number of 3 -fold excitations: 16793170 + Number of 4 -fold excitations: 1631882701 + Number of 5 -fold excitations: 83607679050 + Total number of configurations: 85256443829 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 37793.8 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 15230439.9640 15230439.9640 + Integer: 830640.2080 + Total: 16061080.1719 16061080.1719 + + + ************************ 2025-02-17 01:44:38 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 80 + Number of diagrams in T^5 equations: 99 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 30 + Number of restricted diagrams in T^2 equations: 129 + Number of restricted diagrams in T^3 equations: 306 + Number of restricted diagrams in T^4 equations: 669 + Number of restricted diagrams in T^5 equations: 1238 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 1.2312E+16 + Probable CPU time per iteration step (hours): 123117.37 + Required memory (Mbytes): 760200.5 + Number of intermediates: 682 + Number of intermediates to be stored: 237 + Length of intermediate file (Mbytes): 778257.1 + + ************************ 2025-02-17 01:44:39 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 5 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 178 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 256 + Number of 2 -fold excitations: 88651 + Number of 3 -fold excitations: 16793170 + Number of 4 -fold excitations: 1631882701 + Number of 5 -fold excitations: 83607679050 + Total number of configurations: 85256443829 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 517305.4 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 1003653.3868 1003653.3868 + Integer: 835708.6917 + Total: 1839362.0785 1839362.0785 + + + ************************ 2025-02-17 11:30:42 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 299 + Number of restricted diagrams in T^3 equations: 18 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.6115E+10 + Probable CPU time per iteration step (hours): 0.26 + Required memory (Mbytes): 128002.5 + Number of intermediates: 239 + Number of intermediates to be stored: 105 + Length of intermediate file (Mbytes): 2046.2 + + ************************ 2025-02-17 11:30:42 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 3 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 178 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 256 + Number of 2 -fold excitations: 88651 + Total number of configurations: 88908 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 1550.6 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 14214 + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 658342 + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 1311502 + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 141810 + Spin case 5 Alpha: 0 Beta: 3 + Number of excitations: 43870 + Spin case 6 Alpha: 1 Beta: 2 + Number of excitations: 643630 + Spin case 7 Alpha: 1 Beta: 2 + Number of excitations: 1334397 + Spin case 8 Alpha: 2 Beta: 1 + Number of excitations: 2596232 + Spin case 9 Alpha: 2 Beta: 1 + Number of excitations: 1311630 + Spin case 10 Alpha: 3 Beta: 0 + Number of excitations: 424034 + Spin case 11 Alpha: 0 Beta: 3 + Number of excitations: 43773 + Spin case 12 Alpha: 1 Beta: 2 + Number of excitations: 1304700 + Spin case 13 Alpha: 1 Beta: 2 + Number of excitations: 658061 + Spin case 14 Alpha: 2 Beta: 1 + Number of excitations: 1253109 + Spin case 15 Alpha: 2 Beta: 1 + Number of excitations: 2596407 + Spin case 16 Alpha: 3 Beta: 0 + Number of excitations: 414317 + Spin case 17 Alpha: 0 Beta: 3 + Number of excitations: 14205 + Spin case 18 Alpha: 1 Beta: 2 + Number of excitations: 643343 + Spin case 19 Alpha: 2 Beta: 1 + Number of excitations: 1253238 + Spin case 20 Alpha: 3 Beta: 0 + Number of excitations: 132356 + Number of 3 -fold excitations: 16793170 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 122.7724 8189.5057 + Integer: 408.2163 + Total: 530.9887 8597.7220 + + + ************************ 2025-02-17 11:31:04 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 8189.5 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 178 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 256 + Number of 2-fold excitations: 88651 + Total number of determinants: 88908 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 1550.6 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.601446337662 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 3.32181833 + CPU time [min]: 14.103 Wall time [min]: 5.232 + + Iteration 1 CC energy: -74.96893016 Energy decrease: 0.36748383 + ====================================================================== + Norm of residual vector: 0.55918859 + CPU time [min]: 19.443 Wall time [min]: 6.198 + + Iteration 2 CC energy: -75.02717521 Energy decrease: 0.05824504 + ====================================================================== + Norm of residual vector: 0.16944137 + CPU time [min]: 24.486 Wall time [min]: 7.093 + + Iteration 3 CC energy: -75.06987426 Energy decrease: 0.04269905 + ====================================================================== + Norm of residual vector: 0.07138788 + CPU time [min]: 29.933 Wall time [min]: 8.081 + + Iteration 4 CC energy: -75.04713057 Energy decrease: 0.02274368 + ====================================================================== + Norm of residual vector: 0.02958575 + CPU time [min]: 34.992 Wall time [min]: 8.994 + + Iteration 5 CC energy: -75.05692914 Energy decrease: 0.00979856 + ====================================================================== + Norm of residual vector: 0.00846080 + CPU time [min]: 40.018 Wall time [min]: 9.889 + + Iteration 6 CC energy: -75.05686428 Energy decrease: 0.00006485 + ====================================================================== + Norm of residual vector: 0.00367163 + CPU time [min]: 45.101 Wall time [min]: 10.788 + + Iteration 7 CC energy: -75.05779190 Energy decrease: 0.00092762 + ====================================================================== + Norm of residual vector: 0.00147976 + CPU time [min]: 50.223 Wall time [min]: 11.688 + + Iteration 8 CC energy: -75.05738842 Energy decrease: 0.00040348 + ====================================================================== + Norm of residual vector: 0.00054074 + CPU time [min]: 54.931 Wall time [min]: 12.555 + + Iteration 9 CC energy: -75.05751694 Energy decrease: 0.00012852 + ====================================================================== + Norm of residual vector: 0.00018036 + CPU time [min]: 60.147 Wall time [min]: 13.451 + + Iteration 10 CC energy: -75.05748927 Energy decrease: 0.00002767 + ====================================================================== + Norm of residual vector: 0.00004810 + CPU time [min]: 65.127 Wall time [min]: 14.338 + + Iteration 11 CC energy: -75.05748570 Energy decrease: 0.00000357 + ====================================================================== + Norm of residual vector: 0.00001835 + CPU time [min]: 70.148 Wall time [min]: 15.213 + + Iteration 12 CC energy: -75.05748867 Energy decrease: 0.00000297 + ====================================================================== + Norm of residual vector: 0.00000481 + CPU time [min]: 75.102 Wall time [min]: 16.111 + + Iteration 13 CC energy: -75.05748852 Energy decrease: 0.00000015 + ====================================================================== + Norm of residual vector: 0.00000126 + CPU time [min]: 80.322 Wall time [min]: 17.069 + + Iteration 14 CC energy: -75.05748848 Energy decrease: 0.00000004 + ====================================================================== + Norm of residual vector: 0.00000038 + CPU time [min]: 85.442 Wall time [min]: 17.978 + + Iteration 15 CC energy: -75.05748848 Energy decrease: 9.8389E-10 + ====================================================================== + + Iteration has converged in 15 steps. + + Final results: + Total CCSD energy [au]: -75.057488484353 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 14214 + CPU time [min]: 85.610 Wall time [min]: 18.008 + ====================================================================== + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 658342 + CPU time [min]: 86.162 Wall time [min]: 18.060 + ====================================================================== + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 1311502 + CPU time [min]: 86.899 Wall time [min]: 18.125 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 141810 + CPU time [min]: 87.078 Wall time [min]: 18.141 + ====================================================================== + Spin case 5 Alpha: 0 Beta: 3 + Number of excitations: 43870 + CPU time [min]: 87.302 Wall time [min]: 18.159 + ====================================================================== + Spin case 6 Alpha: 1 Beta: 2 + Number of excitations: 643630 + CPU time [min]: 87.835 Wall time [min]: 18.208 + ====================================================================== + Spin case 7 Alpha: 1 Beta: 2 + Number of excitations: 1334397 + CPU time [min]: 88.798 Wall time [min]: 18.298 + ====================================================================== + Spin case 8 Alpha: 2 Beta: 1 + Number of excitations: 2596232 + CPU time [min]: 90.252 Wall time [min]: 18.437 + ====================================================================== + Spin case 9 Alpha: 2 Beta: 1 + Number of excitations: 1311630 + CPU time [min]: 91.130 Wall time [min]: 18.527 + ====================================================================== + Spin case 10 Alpha: 3 Beta: 0 + Number of excitations: 424034 + CPU time [min]: 91.668 Wall time [min]: 18.580 + ====================================================================== + Spin case 11 Alpha: 0 Beta: 3 + Number of excitations: 43773 + CPU time [min]: 91.956 Wall time [min]: 18.610 + ====================================================================== + Spin case 12 Alpha: 1 Beta: 2 + Number of excitations: 1304700 + CPU time [min]: 92.928 Wall time [min]: 18.709 + ====================================================================== + Spin case 13 Alpha: 1 Beta: 2 + Number of excitations: 658061 + CPU time [min]: 93.573 Wall time [min]: 18.766 + ====================================================================== + Spin case 14 Alpha: 2 Beta: 1 + Number of excitations: 1253109 + CPU time [min]: 94.288 Wall time [min]: 18.833 + ====================================================================== + Spin case 15 Alpha: 2 Beta: 1 + Number of excitations: 2596407 + CPU time [min]: 95.653 Wall time [min]: 18.972 + ====================================================================== + Spin case 16 Alpha: 3 Beta: 0 + Number of excitations: 414317 + CPU time [min]: 96.245 Wall time [min]: 19.025 + ====================================================================== + Spin case 17 Alpha: 0 Beta: 3 + Number of excitations: 14205 + CPU time [min]: 96.344 Wall time [min]: 19.033 + ====================================================================== + Spin case 18 Alpha: 1 Beta: 2 + Number of excitations: 643343 + CPU time [min]: 96.875 Wall time [min]: 19.084 + ====================================================================== + Spin case 19 Alpha: 2 Beta: 1 + Number of excitations: 1253238 + CPU time [min]: 97.587 Wall time [min]: 19.154 + ====================================================================== + Spin case 20 Alpha: 3 Beta: 0 + Number of excitations: 132356 + CPU time [min]: 97.826 Wall time [min]: 19.176 + ====================================================================== + Number of 3-fold excitations: 16793170 + + + CPU time [min]: 97.828 Wall time [min]: 19.176 + + Total CCSD[T] energy [au]: -75.063204887595 + Total CCSD(T) energy [au]: -75.058937449467 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.019612 2b -> 14b + -0.011206 2b -> 18b + -0.031858 2b -> 26b + 0.012467 2b -> 30b + -0.020037 2b -> 51b + -0.869696 3b -> 6b + -0.363313 3b -> 15b + -0.114828 3b -> 31b + -0.025549 3b -> 56b + 0.020923 2a -> 30a + 0.018401 2a -> 55a + 0.012525 3a -> 6a + 0.010405 3a -> 15a + 0.012713 3a -> 48a + -0.013116 4a -> 32a + -0.018722 5a -> 8a + -0.034779 5a -> 17a + -0.024264 5a -> 33a + 0.013699 5a -> 50a + 0.011666 2b 3b -> 27b 4b + 0.010819 4a 3b -> 15a 4b + -0.015098 3a 2b -> 27a 4b + -0.011624 3a 2b -> 52a 4b + 0.015225 4a 2b -> 26a 4b + 0.011654 4a 2b -> 51a 4b + -0.015586 5a 2b -> 28a 4b + -0.012077 5a 2b -> 53a 4b + -0.011148 2b 3b -> 5b 13b + 0.013478 2b 3b -> 15b 18b + 0.012375 2b 3b -> 7b 27b + -0.018682 2b 3b -> 5b 29b + -0.011072 2b 3b -> 18b 31b + -0.012211 2b 3b -> 5b 54b + -0.011505 2a 2b -> 18a 18b + -0.013194 3a 3b -> 18a 18b + -0.016668 3a 3b -> 26a 30b + -0.010862 3a 3b -> 51a 30b + -0.012031 3a 3b -> 26a 55b + -0.013255 3a 3b -> 51a 55b + -0.016771 3a 3b -> 29a 29b + -0.011169 3a 3b -> 54a 29b + -0.011815 3a 3b -> 29a 54b + -0.013260 3a 3b -> 54a 54b + -0.016724 3a 3b -> 27a 27b + -0.010905 3a 3b -> 52a 27b + -0.012093 3a 3b -> 27a 52b + -0.013276 3a 3b -> 52a 52b + -0.010070 3a 3b -> 6a 6b + -0.019506 3a 3b -> 15a 6b + -0.013782 3a 3b -> 31a 6b + -0.019780 3a 3b -> 6a 15b + -0.040590 3a 3b -> 15a 15b + -0.032477 3a 3b -> 31a 15b + -0.014633 3a 3b -> 6a 31b + -0.033399 3a 3b -> 15a 31b + -0.035256 3a 3b -> 31a 31b + -0.013889 3a 3b -> 56a 31b + -0.014437 3a 3b -> 31a 56b + -0.012516 3a 3b -> 56a 56b + 0.013124 2a 2b -> 17a 5b + 0.012034 3a 3b -> 17a 5b + -0.011988 5a 3b -> 30a 29b + -0.011725 5a 3b -> 28a 27b + -0.011677 5a 3b -> 29a 30b + 0.013632 5a 3b -> 6a 5b + 0.019769 5a 3b -> 15a 5b + -0.010143 5a 3b -> 48a 5b + -0.014282 5a 3b -> 17a 6b + -0.011151 5a 3b -> 33a 6b + -0.012822 5a 3b -> 8a 15b + -0.028904 5a 3b -> 17a 15b + -0.025186 5a 3b -> 33a 15b + -0.023196 5a 3b -> 17a 31b + -0.025742 5a 3b -> 33a 31b + -0.010990 5a 3b -> 58a 31b + -0.010855 5a 3b -> 33a 56b + -0.011722 4a 3b -> 28a 29b + -0.012594 4a 3b -> 15a 7b + -0.010979 4a 3b -> 15a 16b + -0.014164 4a 3b -> 16a 6b + -0.010851 4a 3b -> 32a 6b + -0.013257 4a 3b -> 7a 15b + -0.028798 4a 3b -> 16a 15b + -0.024635 4a 3b -> 32a 15b + -0.023309 4a 3b -> 16a 31b + -0.025375 4a 3b -> 32a 31b + -0.010870 4a 3b -> 57a 31b + -0.010799 4a 3b -> 32a 56b + -0.010318 2a 3b -> 18a 6b + -0.014152 2a 3b -> 9a 15b + -0.023097 2a 3b -> 18a 15b + 0.014114 2a 3b -> 43a 15b + -0.012134 2a 3b -> 9a 31b + -0.022344 2a 3b -> 18a 31b + 0.018183 2a 3b -> 43a 31b + 0.010122 2a 3b -> 43a 56b + -0.014231 2a 3b -> 29a 5b + -0.013815 2a 3b -> 54a 5b + -0.010626 3a 2b -> 13a 5b + -0.024042 3a 2b -> 29a 5b + -0.019832 3a 2b -> 54a 5b + 0.016011 3a 2b -> 27a 7b + 0.012891 3a 2b -> 52a 7b + 0.010369 3a 2b -> 27a 16b + -0.013093 3a 2b -> 15a 18b + -0.013985 3a 2b -> 31a 18b + 0.011803 3a 2b -> 31a 43b + -0.016163 4a 2b -> 26a 7b + -0.012914 4a 2b -> 51a 7b + -0.010528 4a 2b -> 26a 16b + -0.010917 4a 2b -> 12a 5b + -0.024814 4a 2b -> 28a 5b + -0.020349 4a 2b -> 53a 5b + -0.012636 4a 2b -> 16a 18b + -0.013964 4a 2b -> 32a 18b + 0.011798 4a 2b -> 32a 43b + 0.010609 5a 2b -> 9a 5b + -0.012591 5a 2b -> 14a 5b + 0.013458 5a 2b -> 18a 5b + -0.028211 5a 2b -> 30a 5b + -0.023435 5a 2b -> 55a 5b + 0.016533 5a 2b -> 28a 7b + 0.013370 5a 2b -> 53a 7b + 0.010745 5a 2b -> 28a 16b + 0.010241 5a 2b -> 53a 16b + -0.012628 5a 2b -> 17a 18b + -0.014217 5a 2b -> 33a 18b + 0.011990 5a 2b -> 33a 43b + -0.011166 4a 5a -> 16a 17a + 0.011098 4a 5a -> 17a 32a + -0.011397 4a 5a -> 16a 33a + -0.013440 4a 5a -> 32a 33a + -0.011293 3a 5a -> 15a 17a + -0.010225 3a 5a -> 29a 30a + 0.010598 3a 5a -> 17a 31a + -0.011529 3a 5a -> 15a 33a + -0.012983 3a 5a -> 31a 33a + -0.011271 3a 4a -> 15a 16a + -0.012046 3a 4a -> 26a 27a + 0.010661 3a 4a -> 16a 31a + -0.011290 3a 4a -> 15a 32a + -0.012796 3a 4a -> 31a 32a + -0.010044 3a 4a -> 51a 52a + + ************************ 2025-02-17 11:50:15 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 830 + Number of restricted diagrams in T^4 equations: 86 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 1.2573E+13 + Probable CPU time per iteration step (hours): 125.73 + Required memory (Mbytes): 128002.5 + Number of intermediates: 527 + Number of intermediates to be stored: 215 + Length of intermediate file (Mbytes): 2850.4 + + ************************ 2025-02-17 11:50:15 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 4 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 178 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 256 + Number of 2 -fold excitations: 88651 + Number of 3 -fold excitations: 16793170 + Total number of configurations: 16882078 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 2152.0 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 6319044 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 57529352 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 37891682 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 1528130 + Spin case 5 Alpha: 1 Beta: 3 + Number of excitations: 6177200 + Spin case 6 Alpha: 1 Beta: 3 + Number of excitations: 19403088 + Spin case 7 Alpha: 2 Beta: 2 + Number of excitations: 113767318 + Spin case 8 Alpha: 2 Beta: 2 + Number of excitations: 116379810 + Spin case 9 Alpha: 3 Beta: 1 + Number of excitations: 113620162 + Spin case 10 Alpha: 3 Beta: 1 + Number of excitations: 37891674 + Spin case 11 Alpha: 4 Beta: 0 + Number of excitations: 6168470 + Spin case 12 Alpha: 1 Beta: 3 + Number of excitations: 18967536 + Spin case 13 Alpha: 1 Beta: 3 + Number of excitations: 19399523 + Spin case 14 Alpha: 2 Beta: 2 + Number of excitations: 54959790 + Spin case 15 Alpha: 2 Beta: 2 + Number of excitations: 230155629 + Spin case 16 Alpha: 2 Beta: 2 + Number of excitations: 57527968 + Spin case 17 Alpha: 3 Beta: 1 + Number of excitations: 111034959 + Spin case 18 Alpha: 3 Beta: 1 + Number of excitations: 113619018 + Spin case 19 Alpha: 4 Beta: 0 + Number of excitations: 9135952 + Spin case 20 Alpha: 1 Beta: 3 + Number of excitations: 18963977 + Spin case 21 Alpha: 1 Beta: 3 + Number of excitations: 6316887 + Spin case 22 Alpha: 2 Beta: 2 + Number of excitations: 111182058 + Spin case 23 Alpha: 2 Beta: 2 + Number of excitations: 113763704 + Spin case 24 Alpha: 3 Beta: 1 + Number of excitations: 35365194 + Spin case 25 Alpha: 3 Beta: 1 + Number of excitations: 111033804 + Spin case 26 Alpha: 4 Beta: 0 + Number of excitations: 5888994 + Spin case 27 Alpha: 1 Beta: 3 + Number of excitations: 6175049 + Spin case 28 Alpha: 2 Beta: 2 + Number of excitations: 54958428 + Spin case 29 Alpha: 3 Beta: 1 + Number of excitations: 35365179 + Spin case 30 Alpha: 4 Beta: 0 + Number of excitations: 1393122 + Number of 4 -fold excitations: 1631882701 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 4204.3141 8189.5240 + Integer: 14008.1565 + Total: 18212.4706 22197.6806 + + + ************************ 2025-02-17 12:02:06 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 8189.5 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 178 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 256 + Number of 2-fold excitations: 88651 + Number of 3-fold excitations: 16793170 + Total number of determinants: 16882078 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 2152.0 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.601446337662 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.36169063 + CPU time [min]: 121.428 Wall time [min]: 21.761 + + Iteration 1 CC energy: -75.05748849 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.04532822 + CPU time [min]: 164.796 Wall time [min]: 26.631 + + Iteration 2 CC energy: -75.06133373 Energy decrease: 0.00384524 + ====================================================================== + Norm of residual vector: 0.01649667 + CPU time [min]: 209.286 Wall time [min]: 31.584 + + Iteration 3 CC energy: -75.06169851 Energy decrease: 0.00036478 + ====================================================================== + Norm of residual vector: 0.00506087 + CPU time [min]: 254.150 Wall time [min]: 36.545 + + Iteration 4 CC energy: -75.06208595 Energy decrease: 0.00038744 + ====================================================================== + Norm of residual vector: 0.00314883 + CPU time [min]: 299.842 Wall time [min]: 41.579 + + Iteration 5 CC energy: -75.06216505 Energy decrease: 0.00007909 + ====================================================================== + Norm of residual vector: 0.00142358 + CPU time [min]: 343.409 Wall time [min]: 46.465 + + Iteration 6 CC energy: -75.06222924 Energy decrease: 0.00006420 + ====================================================================== + Norm of residual vector: 0.00074831 + CPU time [min]: 385.463 Wall time [min]: 51.104 + + Iteration 7 CC energy: -75.06225697 Energy decrease: 0.00002772 + ====================================================================== + Norm of residual vector: 0.00033089 + CPU time [min]: 427.896 Wall time [min]: 55.795 + + Iteration 8 CC energy: -75.06225862 Energy decrease: 0.00000166 + ====================================================================== + Norm of residual vector: 0.00014817 + CPU time [min]: 472.820 Wall time [min]: 60.771 + + Iteration 9 CC energy: -75.06225376 Energy decrease: 0.00000486 + ====================================================================== + Norm of residual vector: 0.00005396 + CPU time [min]: 516.640 Wall time [min]: 65.633 + + Iteration 10 CC energy: -75.06225259 Energy decrease: 0.00000117 + ====================================================================== + Norm of residual vector: 0.00002308 + CPU time [min]: 560.139 Wall time [min]: 70.483 + + Iteration 11 CC energy: -75.06225212 Energy decrease: 0.00000047 + ====================================================================== + Norm of residual vector: 0.00000803 + CPU time [min]: 607.297 Wall time [min]: 75.645 + + Iteration 12 CC energy: -75.06225237 Energy decrease: 0.00000026 + ====================================================================== + Norm of residual vector: 0.00000302 + CPU time [min]: 656.219 Wall time [min]: 81.011 + + Iteration 13 CC energy: -75.06225243 Energy decrease: 0.00000006 + ====================================================================== + Norm of residual vector: 0.00000104 + CPU time [min]: 705.086 Wall time [min]: 86.352 + + Iteration 14 CC energy: -75.06225243 Energy decrease: 1.3300E-09 + ====================================================================== + Norm of residual vector: 0.00000037 + CPU time [min]: 754.772 Wall time [min]: 91.857 + + Iteration 15 CC energy: -75.06225243 Energy decrease: 7.6621E-10 + ====================================================================== + + Iteration has converged in 15 steps. + + Final results: + Total CCSDT energy [au]: -75.062252433874 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 6319044 + CPU time [min]: 819.796 Wall time [min]: 99.408 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 57529352 + CPU time [min]: 993.727 Wall time [min]: 116.687 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 37891682 + CPU time [min]: 1105.037 Wall time [min]: 128.099 + ====================================================================== + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 1528130 + CPU time [min]: 1117.287 Wall time [min]: 129.404 + ====================================================================== + Spin case 5 Alpha: 1 Beta: 3 + Number of excitations: 6177200 + CPU time [min]: 1175.341 Wall time [min]: 135.923 + ====================================================================== + Spin case 6 Alpha: 1 Beta: 3 + Number of excitations: 19403088 + CPU time [min]: 1365.361 Wall time [min]: 152.943 + ====================================================================== + Spin case 7 Alpha: 2 Beta: 2 + Number of excitations: 113767318 + CPU time [min]: 1701.142 Wall time [min]: 184.856 + ====================================================================== + Spin case 8 Alpha: 2 Beta: 2 + Number of excitations: 116379810 + CPU time [min]: 2037.598 Wall time [min]: 217.592 + ====================================================================== + Spin case 9 Alpha: 3 Beta: 1 + Number of excitations: 113620162 + CPU time [min]: 2381.693 Wall time [min]: 250.176 + ====================================================================== + Spin case 10 Alpha: 3 Beta: 1 + Number of excitations: 37891674 + CPU time [min]: 2484.019 Wall time [min]: 260.443 + ====================================================================== + Spin case 11 Alpha: 4 Beta: 0 + Number of excitations: 6168470 + CPU time [min]: 2534.357 Wall time [min]: 265.100 + ====================================================================== + Spin case 12 Alpha: 1 Beta: 3 + Number of excitations: 18967536 + CPU time [min]: 2733.023 Wall time [min]: 283.556 + ====================================================================== + Spin case 13 Alpha: 1 Beta: 3 + Number of excitations: 19399523 + CPU time [min]: 2917.043 Wall time [min]: 301.055 + ====================================================================== + Spin case 14 Alpha: 2 Beta: 2 + Number of excitations: 54959790 + CPU time [min]: 3071.141 Wall time [min]: 317.267 + ====================================================================== + Spin case 15 Alpha: 2 Beta: 2 + Number of excitations: 230155629 + CPU time [min]: 3733.159 Wall time [min]: 382.228 + ====================================================================== + Spin case 16 Alpha: 2 Beta: 2 + Number of excitations: 57527968 + CPU time [min]: 3870.196 Wall time [min]: 396.768 + ====================================================================== + Spin case 17 Alpha: 3 Beta: 1 + Number of excitations: 111034959 + CPU time [min]: 4189.750 Wall time [min]: 428.313 + ====================================================================== + Spin case 18 Alpha: 3 Beta: 1 + Number of excitations: 113619018 + CPU time [min]: 4530.104 Wall time [min]: 461.501 + ====================================================================== + Spin case 19 Alpha: 4 Beta: 0 + Number of excitations: 9135952 + CPU time [min]: 4602.862 Wall time [min]: 468.760 + ====================================================================== + Spin case 20 Alpha: 1 Beta: 3 + Number of excitations: 18963977 + CPU time [min]: 4797.811 Wall time [min]: 487.665 + ====================================================================== + Spin case 21 Alpha: 1 Beta: 3 + Number of excitations: 6316887 + CPU time [min]: 4854.955 Wall time [min]: 493.428 + ====================================================================== + Spin case 22 Alpha: 2 Beta: 2 + Number of excitations: 111182058 + CPU time [min]: 5179.345 Wall time [min]: 524.889 + ====================================================================== + Spin case 23 Alpha: 2 Beta: 2 + Number of excitations: 113763704 + CPU time [min]: 5518.559 Wall time [min]: 556.081 + ====================================================================== + Spin case 24 Alpha: 3 Beta: 1 + Number of excitations: 35365194 + CPU time [min]: 5614.638 Wall time [min]: 565.056 + ====================================================================== + Spin case 25 Alpha: 3 Beta: 1 + Number of excitations: 111033804 + CPU time [min]: 5947.418 Wall time [min]: 595.717 + ====================================================================== + Spin case 26 Alpha: 4 Beta: 0 + Number of excitations: 5888994 + CPU time [min]: 5995.081 Wall time [min]: 600.453 + ====================================================================== + Spin case 27 Alpha: 1 Beta: 3 + Number of excitations: 6175049 + CPU time [min]: 6055.950 Wall time [min]: 606.473 + ====================================================================== + Spin case 28 Alpha: 2 Beta: 2 + Number of excitations: 54958428 + CPU time [min]: 6218.134 Wall time [min]: 621.646 + ====================================================================== + Spin case 29 Alpha: 3 Beta: 1 + Number of excitations: 35365179 + CPU time [min]: 6321.860 Wall time [min]: 631.636 + ====================================================================== + Spin case 30 Alpha: 4 Beta: 0 + Number of excitations: 1393122 + CPU time [min]: 6333.036 Wall time [min]: 632.784 + ====================================================================== + Number of 4-fold excitations: 1631882701 + + T_2^+ contribution [au]: -0.000083651609 + T_3^+ contribution [au]: -0.000112499244 + T_1^+ * T_2^+ contribution [au]: 0.000006027609 + T_1^+ * contribution [au]: 0.000012879934 + T_2^+ * f_ai contribution [au]: -0.000005483499 + + CPU time [min]: 6334.964 Wall time [min]: 632.997 + + Total CCSDT[Q] energy [au]: -75.062336085483 + Total CCSDT(Q)/A energy [au]: -75.062442557117 + Total CCSDT(Q)/B energy [au]: -75.062441188292 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.019625 2b -> 14b + -0.011039 2b -> 18b + -0.031913 2b -> 26b + 0.012522 2b -> 30b + -0.020071 2b -> 51b + -0.869137 3b -> 6b + -0.362647 3b -> 15b + -0.114397 3b -> 31b + -0.025377 3b -> 56b + 0.020977 2a -> 30a + 0.018427 2a -> 55a + 0.014547 3a -> 6a + 0.012299 3a -> 15a + 0.012691 3a -> 48a + -0.012670 4a -> 32a + -0.017761 5a -> 8a + -0.033686 5a -> 17a + -0.023812 5a -> 33a + 0.013662 5a -> 50a + 0.012502 2b 3b -> 27b 4b + 0.010123 4a 3b -> 6a 4b + 0.012817 4a 3b -> 15a 4b + -0.016082 3a 2b -> 27a 4b + -0.011873 3a 2b -> 52a 4b + 0.016087 4a 2b -> 26a 4b + 0.011873 4a 2b -> 51a 4b + -0.016450 5a 2b -> 28a 4b + -0.012320 5a 2b -> 53a 4b + -0.012301 2b 3b -> 5b 13b + 0.014490 2b 3b -> 15b 18b + 0.013208 2b 3b -> 7b 27b + -0.019872 2b 3b -> 5b 29b + -0.011515 2b 3b -> 18b 31b + -0.012659 2b 3b -> 5b 54b + -0.011876 2a 2b -> 18a 18b + -0.013619 3a 3b -> 18a 18b + -0.017205 3a 3b -> 26a 30b + -0.011009 3a 3b -> 51a 30b + -0.012208 3a 3b -> 26a 55b + -0.013374 3a 3b -> 51a 55b + -0.017264 3a 3b -> 29a 29b + -0.011285 3a 3b -> 54a 29b + -0.011925 3a 3b -> 29a 54b + -0.013360 3a 3b -> 54a 54b + -0.017205 3a 3b -> 27a 27b + -0.011008 3a 3b -> 52a 27b + -0.012207 3a 3b -> 27a 52b + -0.013374 3a 3b -> 52a 52b + -0.011374 3a 3b -> 6a 6b + -0.021210 3a 3b -> 15a 6b + -0.014271 3a 3b -> 31a 6b + -0.021709 3a 3b -> 6a 15b + -0.043203 3a 3b -> 15a 15b + -0.033384 3a 3b -> 31a 15b + -0.015369 3a 3b -> 6a 31b + -0.034480 3a 3b -> 15a 31b + -0.035926 3a 3b -> 31a 31b + -0.014148 3a 3b -> 56a 31b + -0.014718 3a 3b -> 31a 56b + -0.012764 3a 3b -> 56a 56b + 0.013947 2a 2b -> 17a 5b + 0.012706 3a 3b -> 17a 5b + -0.012470 5a 3b -> 30a 29b + -0.012192 5a 3b -> 28a 27b + -0.012193 5a 3b -> 29a 30b + 0.017061 5a 3b -> 6a 5b + 0.022686 5a 3b -> 15a 5b + -0.010281 5a 3b -> 48a 5b + -0.015666 5a 3b -> 17a 6b + -0.011648 5a 3b -> 33a 6b + -0.014117 5a 3b -> 8a 15b + -0.031019 5a 3b -> 17a 15b + -0.026122 5a 3b -> 33a 15b + -0.024073 5a 3b -> 17a 31b + -0.026448 5a 3b -> 33a 31b + -0.011280 5a 3b -> 58a 31b + -0.011153 5a 3b -> 33a 56b + -0.012208 4a 3b -> 28a 29b + -0.011128 4a 3b -> 6a 7b + -0.014687 4a 3b -> 15a 7b + -0.012300 4a 3b -> 15a 16b + -0.015601 4a 3b -> 16a 6b + -0.011335 4a 3b -> 32a 6b + -0.014667 4a 3b -> 7a 15b + -0.030995 4a 3b -> 16a 15b + -0.025543 4a 3b -> 32a 15b + -0.010247 4a 3b -> 7a 31b + -0.024219 4a 3b -> 16a 31b + -0.026053 4a 3b -> 32a 31b + -0.011142 4a 3b -> 57a 31b + -0.011084 4a 3b -> 32a 56b + -0.010755 2a 3b -> 18a 6b + -0.014894 2a 3b -> 9a 15b + -0.023827 2a 3b -> 18a 15b + 0.014229 2a 3b -> 43a 15b + -0.012420 2a 3b -> 9a 31b + -0.022716 2a 3b -> 18a 31b + 0.018405 2a 3b -> 43a 31b + 0.010310 2a 3b -> 43a 56b + -0.014712 2a 3b -> 29a 5b + -0.014153 2a 3b -> 54a 5b + -0.011886 3a 2b -> 13a 5b + -0.025445 3a 2b -> 29a 5b + -0.020231 3a 2b -> 54a 5b + 0.016980 3a 2b -> 27a 7b + 0.013162 3a 2b -> 52a 7b + 0.010836 3a 2b -> 27a 16b + 0.010128 3a 2b -> 52a 16b + -0.014096 3a 2b -> 15a 18b + -0.014401 3a 2b -> 31a 18b + 0.011992 3a 2b -> 31a 43b + -0.017006 4a 2b -> 26a 7b + -0.010357 4a 2b -> 30a 7b + -0.013153 4a 2b -> 51a 7b + -0.010923 4a 2b -> 26a 16b + -0.010100 4a 2b -> 51a 16b + -0.011957 4a 2b -> 12a 5b + -0.026053 4a 2b -> 28a 5b + -0.020722 4a 2b -> 53a 5b + -0.013493 4a 2b -> 16a 18b + -0.014387 4a 2b -> 32a 18b + 0.011981 4a 2b -> 32a 43b + 0.011654 5a 2b -> 9a 5b + -0.013759 5a 2b -> 14a 5b + 0.014134 5a 2b -> 18a 5b + -0.029591 5a 2b -> 30a 5b + -0.023875 5a 2b -> 55a 5b + 0.017377 5a 2b -> 28a 7b + 0.013635 5a 2b -> 53a 7b + 0.011139 5a 2b -> 28a 16b + 0.010437 5a 2b -> 53a 16b + -0.013462 5a 2b -> 17a 18b + -0.014643 5a 2b -> 33a 18b + 0.012178 5a 2b -> 33a 43b + -0.012563 4a 5a -> 16a 17a + -0.010488 4a 5a -> 28a 30a + 0.011667 4a 5a -> 17a 32a + -0.012000 4a 5a -> 16a 33a + -0.013778 4a 5a -> 32a 33a + -0.013069 3a 5a -> 15a 17a + -0.010938 3a 5a -> 29a 30a + 0.011202 3a 5a -> 17a 31a + -0.012327 3a 5a -> 15a 33a + -0.013348 3a 5a -> 31a 33a + -0.013069 3a 4a -> 15a 16a + -0.012854 3a 4a -> 26a 27a + 0.011284 3a 4a -> 16a 31a + -0.012067 3a 4a -> 15a 32a + -0.013154 3a 4a -> 31a 32a + -0.010185 3a 4a -> 51a 52a + + ************************ 2025-02-17 22:35:07 ************************* + Executing goldstone... + + Generation of MRCC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 77 + Number of diagrams in T^5 equations: 8 + Translation of diagrams to factorized equations... + Number of restricted diagrams in T^1 equations: 78 + Number of restricted diagrams in T^2 equations: 344 + Number of restricted diagrams in T^3 equations: 892 + Number of restricted diagrams in T^4 equations: 1956 + Number of restricted diagrams in T^5 equations: 270 + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.0713E+15 + Probable CPU time per iteration step (hours): 20712.95 + Required memory (Mbytes): 760087.4 + Number of intermediates: 964 + Number of intermediates to be stored: 396 + Length of intermediate file (Mbytes): 174202.7 + + ************************ 2025-02-17 22:35:09 ************************* + Executing xmrcc... + + ********************************************************************** + MRCC( 5 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 178 + Number of active holes: 0 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 256 + Number of 2 -fold excitations: 88651 + Number of 3 -fold excitations: 16793170 + Number of 4 -fold excitations: 1631882701 + Total number of configurations: 1648764779 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 110230.5 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 555905000 + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 1667636776 + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 407522162 + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 5193414 + Spin case 5 Alpha: 2 Beta: 3 + Number of excitations: 1099185218 + Spin case 6 Alpha: 2 Beta: 3 + Number of excitations: 1706105240 + Spin case 7 Alpha: 3 Beta: 2 + Number of excitations: 5002621544 + Spin case 8 Alpha: 3 Beta: 2 + Number of excitations: 3373141590 + Spin case 9 Alpha: 4 Beta: 1 + Number of excitations: 1648448312 + Spin case 10 Alpha: 4 Beta: 1 + Number of excitations: 407523882 + Spin case 11 Alpha: 5 Beta: 0 + Number of excitations: 26564590 + Spin case 12 Alpha: 2 Beta: 3 + Number of excitations: 531062346 + Spin case 13 Alpha: 2 Beta: 3 + Number of excitations: 3373485278 + Spin case 14 Alpha: 2 Beta: 3 + Number of excitations: 1706085792 + Spin case 15 Alpha: 3 Beta: 2 + Number of excitations: 4888914846 + Spin case 16 Alpha: 3 Beta: 2 + Number of excitations: 10118688294 + Spin case 17 Alpha: 3 Beta: 2 + Number of excitations: 1667640128 + Spin case 18 Alpha: 4 Beta: 1 + Number of excitations: 2443748974 + Spin case 19 Alpha: 4 Beta: 1 + Number of excitations: 1648443864 + Spin case 20 Alpha: 5 Beta: 0 + Number of excitations: 53091466 + Spin case 21 Alpha: 2 Beta: 3 + Number of excitations: 1629865654 + Spin case 22 Alpha: 2 Beta: 3 + Number of excitations: 3373441504 + Spin case 23 Alpha: 2 Beta: 3 + Number of excitations: 555896816 + Spin case 24 Alpha: 3 Beta: 2 + Number of excitations: 1556480634 + Spin case 25 Alpha: 3 Beta: 2 + Number of excitations: 9888683148 + Spin case 26 Alpha: 3 Beta: 2 + Number of excitations: 5002647184 + Spin case 27 Alpha: 4 Beta: 1 + Number of excitations: 1573918464 + Spin case 28 Alpha: 4 Beta: 1 + Number of excitations: 2443736202 + Spin case 29 Alpha: 5 Beta: 0 + Number of excitations: 51870314 + Spin case 30 Alpha: 2 Beta: 3 + Number of excitations: 1629846028 + Spin case 31 Alpha: 2 Beta: 3 + Number of excitations: 1099156844 + Spin case 32 Alpha: 3 Beta: 2 + Number of excitations: 3148306041 + Spin case 33 Alpha: 3 Beta: 2 + Number of excitations: 4888941228 + Spin case 34 Alpha: 4 Beta: 1 + Number of excitations: 371514801 + Spin case 35 Alpha: 4 Beta: 1 + Number of excitations: 1573913745 + Spin case 36 Alpha: 5 Beta: 0 + Number of excitations: 24773733 + Spin case 37 Alpha: 2 Beta: 3 + Number of excitations: 531054072 + Spin case 38 Alpha: 3 Beta: 2 + Number of excitations: 1556483700 + Spin case 39 Alpha: 4 Beta: 1 + Number of excitations: 371516427 + Spin case 40 Alpha: 5 Beta: 0 + Number of excitations: 4623795 + Number of 5 -fold excitations: 83607679050 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 176931.9081 176931.9081 + Integer: 812869.8333 + Total: 989801.7414 989801.7414 + + + ************************ 2025-02-18 08:12:19 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ(P) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 12 + Allocation of 176931.9 Mbytes of memory... + Number of spinorbitals: 362 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Number of active particles: 178 + Number of active holes: 0 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 256 + Number of 2-fold excitations: 88651 + Number of 3-fold excitations: 16793170 + Number of 4-fold excitations: 1631882701 + Total number of determinants: 1648764779 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 110230.5 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.601446337662 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.06406396 + CPU time [min]: 3661.569 Wall time [min]: 1150.429 + + Iteration 1 CC energy: -75.06225243 Energy decrease: 4.2217E-09 + ====================================================================== + Norm of residual vector: 0.00893530 + CPU time [min]: 6567.711 Wall time [min]: 1659.655 + + Iteration 2 CC energy: -75.06223414 Energy decrease: 0.00001829 + ====================================================================== + + Program dmrcc recieved SIGTERM + + Sending signal 15 to child processes + + Sending signal 9 to child processes + + Program dmrcc terminating + + ************************ 2025-02-19 13:35:03 ************************* + Error at the termination of mrcc. + ********************************************************************** diff --git a/O/NR/PySCF-MRCC/AE/aCV5Z/CCSDTpQ/out.txt b/O/NR/PySCF-MRCC/AE/aCV5Z/CCSDTpQ/out.txt new file mode 100644 index 0000000..b5ceccd --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV5Z/CCSDTpQ/out.txt @@ -0,0 +1,8227 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Neutral/AE/aCV5Z/NetworkStorage/LongWall/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCV5Z-EMSL.gbs', 'O') + }, + charge = 0, + spin = 2, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 32000, +) +mf = mol.UHF().set(conv_tol=1e-10,max_cycle=9999,ddm_tol=1e-12,direct_scf_tol=1e-12,chkfile=name+'.chk',init_guess='atom',irrep_nelec={'Ag': 4, 'B3u':2 , 'B2u':1 ,'B1u':1 }) +mf.kernel() + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nc30622.narval.calcul.quebec', release='4.18.0-553.36.1.el8_10.x86_64', version='#1 SMP Wed Jan 22 16:34:48 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Thu Jan 30 08:18:09 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 32000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 8 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 2 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [1 /1 ] 188.62 1 +[INPUT] 0 0 [1 /1 ] 82.259 1 +[INPUT] 0 0 [1 /1 ] 35.874 1 +[INPUT] 0 0 [1 /1 ] 15.645 1 +[INPUT] 0 0 [14 /2 ] 164200 2.6e-05 -6e-06 + 24590 0.000205 -4.6e-05 + 5592 0.001076 -0.000244 + 1582 0.004522 -0.001031 + 516.1 0.016108 -0.003688 + 187.2 0.049085 -0.011514 + 73.93 0.124857 -0.030435 + 31.22 0.251686 -0.068147 + 13.81 0.36242 -0.120368 + 6.256 0.279051 -0.14826 + 2.776 0.063552 0.009905 + 1.138 0.001063 0.384286 + 0.46 0.001144 0.536805 + 0.1829 -4e-05 0.202687 +[INPUT] 0 0 [1 /1 ] 2.776 1 +[INPUT] 0 0 [1 /1 ] 1.138 1 +[INPUT] 0 0 [1 /1 ] 0.46 1 +[INPUT] 0 0 [1 /1 ] 0.1829 1 +[INPUT] 0 0 [1 /1 ] 0.0655 1 +[INPUT] 1 0 [1 /1 ] 225.63 1 +[INPUT] 1 0 [1 /1 ] 89.429 1 +[INPUT] 1 0 [1 /1 ] 35.446 1 +[INPUT] 1 0 [1 /1 ] 14.049 1 +[INPUT] 1 0 [1 /1 ] 2.094 1 +[INPUT] 1 0 [1 /1 ] 0.8471 1 +[INPUT] 1 0 [8 /1 ] 195.5 0.000918 + 46.16 0.007388 + 14.58 0.034958 + 5.296 0.115431 + 2.094 0.256803 + 0.8471 0.373938 + 0.3368 0.343447 + 0.1285 0.129706 +[INPUT] 1 0 [1 /1 ] 0.3368 1 +[INPUT] 1 0 [1 /1 ] 0.1285 1 +[INPUT] 1 0 [1 /1 ] 0.0446 1 +[INPUT] 2 0 [1 /1 ] 134.056 1 +[INPUT] 2 0 [1 /1 ] 47.32 1 +[INPUT] 2 0 [1 /1 ] 16.703 1 +[INPUT] 2 0 [1 /1 ] 5.879 1 +[INPUT] 2 0 [1 /1 ] 2.307 1 +[INPUT] 2 0 [1 /1 ] 0.905 1 +[INPUT] 2 0 [1 /1 ] 0.355 1 +[INPUT] 2 0 [1 /1 ] 0.131 1 +[INPUT] 3 0 [1 /1 ] 65.546 1 +[INPUT] 3 0 [1 /1 ] 17.354 1 +[INPUT] 3 0 [1 /1 ] 4.016 1 +[INPUT] 3 0 [1 /1 ] 1.554 1 +[INPUT] 3 0 [1 /1 ] 0.601 1 +[INPUT] 3 0 [1 /1 ] 0.237 1 +[INPUT] 4 0 [1 /1 ] 48.578 1 +[INPUT] 4 0 [1 /1 ] 3.35 1 +[INPUT] 4 0 [1 /1 ] 1.189 1 +[INPUT] 4 0 [1 /1 ] 0.517 1 +[INPUT] 5 0 [1 /1 ] 2.319 1 +[INPUT] 5 0 [1 /1 ] 1.024 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 39 +num. orbitals of irrep B1g = 16 +num. orbitals of irrep B2g = 16 +num. orbitals of irrep B3g = 16 +num. orbitals of irrep Au = 10 +num. orbitals of irrep B1u = 28 +num. orbitals of irrep B2u = 28 +num. orbitals of irrep B3u = 28 +number of shells = 40 +number of NR pGTOs = 214 +number of NR cGTOs = 181 +basis = {'O': [[0, [188.62, 1.0]], [0, [82.259, 1.0]], [0, [35.874, 1.0]], [0, [15.645, 1.0]], [0, [164200.0, 2.6e-05, -6e-06], [24590.0, 0.000205, -4.6e-05], [5592.0, 0.001076, -0.000244], [1582.0, 0.004522, -0.001031], [516.1, 0.016108, -0.003688], [187.2, 0.049085, -0.011514], [73.93, 0.124857, -0.030435], [31.22, 0.251686, -0.068147], [13.81, 0.36242, -0.120368], [6.256, 0.279051, -0.14826], [2.776, 0.063552, 0.009905], [1.138, 0.001063, 0.384286], [0.46, 0.001144, 0.536805], [0.1829, -4e-05, 0.202687]], [0, [2.776, 1.0]], [0, [1.138, 1.0]], [0, [0.46, 1.0]], [0, [0.1829, 1.0]], [0, [0.0655, 1.0]], [1, [225.63, 1.0]], [1, [89.429, 1.0]], [1, [35.446, 1.0]], [1, [14.049, 1.0]], [1, [2.094, 1.0]], [1, [0.8471, 1.0]], [1, [195.5, 0.000918], [46.16, 0.007388], [14.58, 0.034958], [5.296, 0.115431], [2.094, 0.256803], [0.8471, 0.373938], [0.3368, 0.343447], [0.1285, 0.129706]], [1, [0.3368, 1.0]], [1, [0.1285, 1.0]], [1, [0.0446, 1.0]], [2, [134.056, 1.0]], [2, [47.32, 1.0]], [2, [16.703, 1.0]], [2, [5.879, 1.0]], [2, [2.307, 1.0]], [2, [0.905, 1.0]], [2, [0.355, 1.0]], [2, [0.131, 1.0]], [3, [65.546, 1.0]], [3, [17.354, 1.0]], [3, [4.016, 1.0]], [3, [1.554, 1.0]], [3, [0.601, 1.0]], [3, [0.237, 1.0]], [4, [48.578, 1.0]], [4, [3.35, 1.0]], [4, [1.189, 1.0]], [4, [0.517, 1.0]], [5, [2.319, 1.0]], [5, [1.024, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [188.62] +bas 1, expnt(s) = [82.259] +bas 2, expnt(s) = [35.874] +bas 3, expnt(s) = [15.645] +bas 4, expnt(s) = [1.642e+05 2.459e+04 5.592e+03 1.582e+03 5.161e+02 1.872e+02 7.393e+01 + 3.122e+01 1.381e+01 6.256e+00 2.776e+00 1.138e+00 4.600e-01 1.829e-01] +bas 5, expnt(s) = [2.776] +bas 6, expnt(s) = [1.138] +bas 7, expnt(s) = [0.46] +bas 8, expnt(s) = [0.1829] +bas 9, expnt(s) = [0.0655] +bas 10, expnt(s) = [225.63] +bas 11, expnt(s) = [89.429] +bas 12, expnt(s) = [35.446] +bas 13, expnt(s) = [14.049] +bas 14, expnt(s) = [2.094] +bas 15, expnt(s) = [0.8471] +bas 16, expnt(s) = [1.955e+02 4.616e+01 1.458e+01 5.296e+00 2.094e+00 8.471e-01 3.368e-01 + 1.285e-01] +bas 17, expnt(s) = [0.3368] +bas 18, expnt(s) = [0.1285] +bas 19, expnt(s) = [0.0446] +bas 20, expnt(s) = [134.056] +bas 21, expnt(s) = [47.32] +bas 22, expnt(s) = [16.703] +bas 23, expnt(s) = [5.879] +bas 24, expnt(s) = [2.307] +bas 25, expnt(s) = [0.905] +bas 26, expnt(s) = [0.355] +bas 27, expnt(s) = [0.131] +bas 28, expnt(s) = [65.546] +bas 29, expnt(s) = [17.354] +bas 30, expnt(s) = [4.016] +bas 31, expnt(s) = [1.554] +bas 32, expnt(s) = [0.601] +bas 33, expnt(s) = [0.237] +bas 34, expnt(s) = [48.578] +bas 35, expnt(s) = [3.35] +bas 36, expnt(s) = [1.189] +bas 37, expnt(s) = [0.517] +bas 38, expnt(s) = [2.319] +bas 39, expnt(s) = [1.024] +CPU time: 0.99 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 1 1 0 24 25 0] + [ 0 0 1 1 0 26 27 0] + [ 0 0 1 1 0 28 29 0] + [ 0 0 1 1 0 30 31 0] + [ 0 0 14 2 0 32 46 0] + [ 0 0 1 1 0 74 75 0] + [ 0 0 1 1 0 76 77 0] + [ 0 0 1 1 0 78 79 0] + [ 0 0 1 1 0 80 81 0] + [ 0 0 1 1 0 82 83 0] + [ 0 1 1 1 0 84 85 0] + [ 0 1 1 1 0 86 87 0] + [ 0 1 1 1 0 88 89 0] + [ 0 1 1 1 0 90 91 0] + [ 0 1 1 1 0 92 93 0] + [ 0 1 1 1 0 94 95 0] + [ 0 1 8 1 0 96 104 0] + [ 0 1 1 1 0 112 113 0] + [ 0 1 1 1 0 114 115 0] + [ 0 1 1 1 0 116 117 0] + [ 0 2 1 1 0 118 119 0] + [ 0 2 1 1 0 120 121 0] + [ 0 2 1 1 0 122 123 0] + [ 0 2 1 1 0 124 125 0] + [ 0 2 1 1 0 126 127 0] + [ 0 2 1 1 0 128 129 0] + [ 0 2 1 1 0 130 131 0] + [ 0 2 1 1 0 132 133 0] + [ 0 3 1 1 0 134 135 0] + [ 0 3 1 1 0 136 137 0] + [ 0 3 1 1 0 138 139 0] + [ 0 3 1 1 0 140 141 0] + [ 0 3 1 1 0 142 143 0] + [ 0 3 1 1 0 144 145 0] + [ 0 4 1 1 0 146 147 0] + [ 0 4 1 1 0 148 149 0] + [ 0 4 1 1 0 150 151 0] + [ 0 4 1 1 0 152 153 0] + [ 0 5 1 1 0 154 155 0] + [ 0 5 1 1 0 156 157 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 1.88620000e+02 1.28589595e+02 8.22590000e+01 6.90085009e+01 + 3.58740000e+01 3.70339365e+01 1.56450000e+01 1.98745223e+01 + 1.64200000e+05 2.45900000e+04 5.59200000e+03 1.58200000e+03 + 5.16100000e+02 1.87200000e+02 7.39300000e+01 3.12200000e+01 + 1.38100000e+01 6.25600000e+00 2.77600000e+00 1.13800000e+00 + 4.60000000e-01 1.82900000e-01 5.35819082e-01 1.01703927e+00 + 1.75793417e+00 2.86582971e+00 4.40663398e+00 6.27614751e+00 + 7.95322720e+00 8.39844140e+00 6.55952480e+00 2.78882396e+00 + 3.45309703e-01 2.95906786e-03 1.61439336e-03 -2.82641047e-05 + -1.23650525e-01 -2.28213629e-01 -3.98639240e-01 -6.53398860e-01 + -1.00891866e+00 -1.47221235e+00 -1.93866908e+00 -2.27397803e+00 + -2.17856816e+00 -1.48170381e+00 5.38187894e-02 1.06973476e+00 + 7.57529891e-01 1.43219127e-01 2.77600000e+00 5.43349936e+00 + 1.13800000e+00 2.78369546e+00 4.60000000e-01 1.41118320e+00 + 1.82900000e-01 7.06602718e-01 6.55000000e-02 3.27111641e-01 + 2.25630000e+02 2.55111741e+03 8.94290000e+01 8.02291813e+02 + 3.54460000e+01 2.52315212e+02 1.40490000e+01 7.93489452e+01 + 2.09400000e+00 7.34861067e+00 8.47100000e-01 2.37084272e+00 + 1.95500000e+02 4.61600000e+01 1.45800000e+01 5.29600000e+00 + 2.09400000e+00 8.47100000e-01 3.36800000e-01 1.28500000e-01 + 1.95776499e+00 2.59324508e+00 2.90554702e+00 2.70546459e+00 + 1.88714541e+00 8.86548253e-01 2.57074652e-01 2.91120911e-02 + 3.36800000e-01 7.48513256e-01 1.28500000e-01 2.24446740e-01 + 4.46000000e-02 5.97933610e-02 1.34056000e+02 1.37809874e+04 + 4.73200000e+01 2.22770497e+03 1.67030000e+01 3.60097186e+02 + 5.87900000e+00 5.79175846e+01 2.30700000e+00 1.12684109e+01 + 9.05000000e-01 2.19111110e+00 3.55000000e-01 4.26019035e-01 + 1.31000000e-01 7.44310513e-02 6.55460000e+01 2.41123366e+04 + 1.73540000e+01 1.21243774e+03 4.01600000e+00 4.50345882e+01 + 1.55400000e+00 5.31832832e+00 6.01000000e-01 6.27303808e-01 + 2.37000000e-01 7.73026069e-02 4.85780000e+01 5.70989453e+04 + 3.35000000e+00 3.65420007e+01 1.18900000e+00 2.11674822e+00 + 5.17000000e-01 2.14297989e-01 2.31900000e+00 1.22033815e+01 + 1.02400000e+00 8.56500488e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-10 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-12 +SCF max_cycles = 9999 +direct_scf = True +direct_scf_tol = 1e-12 +chkfile to save SCF result = out.chk +max_memory 32000 MB (current use 90 MB) +number electrons alpha = 5 beta = 3 +irrep_nelec {'Ag': 4, 'B3u': 2, 'B2u': 1, 'B1u': 1} +Freeze 8 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 1377069.4313096176 +Set gradient conv threshold to 1e-05 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = AtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmpsb0l0xm1 +max_memory 32000 MB (current use 93 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999999198541795 +E1 = -103.09226413007801 E_coul = 28.805808396011987 +init E= -74.286455734066 +l = 0 e_0 = -20.7014775 +l = 0 e_1 = -1.26311633 +l = 0 e_2 = 0.123351068 +l = 0 e_3 = 0.731561858 +l = 0 e_4 = 2.78884327 +l = 0 e_5 = 9.1554845 +l = 0 e_6 = 28.0489831 +l = 0 e_7 = 80.7725921 +l = 0 e_8 = 218.554405 +l = 0 e_9 = 582.11409 +l = 0 e_10 = 2067.62359 +l = 1 e_0 = -0.391059303 +l = 1 e_1 = 0.109210972 +l = 1 e_2 = 0.495377964 +l = 1 e_3 = 1.63469531 +l = 1 e_4 = 4.73124951 +l = 1 e_5 = 13.2414355 +l = 1 e_6 = 37.7859383 +l = 1 e_7 = 107.060089 +l = 1 e_8 = 298.261366 +l = 1 e_9 = 836.993431 +l = 2 e_0 = 0.398966074 +l = 2 e_1 = 1.24846813 +l = 2 e_2 = 3.22145841 +l = 2 e_3 = 8.19636488 +l = 2 e_4 = 21.4870863 +l = 2 e_5 = 60.8411147 +l = 2 e_6 = 181.01114 +l = 2 e_7 = 556.355232 +l = 3 e_0 = 0.96760691 +l = 3 e_1 = 2.85154565 +l = 3 e_2 = 7.3310232 +l = 3 e_3 = 19.0162914 +l = 3 e_4 = 71.6609862 +l = 3 e_5 = 291.335468 +l = 4 e_0 = 2.59237621 +l = 4 e_1 = 7.01965294 +l = 4 e_2 = 18.995277 +l = 4 e_3 = 245.609116 +l = 5 e_0 = 6.14802933 +l = 5 e_1 = 16.1550059 + CPU time for initialize scf 7.88 sec, wall time 2.25 sec +l = 0 e_0 = -20.7014775 +l = 0 e_1 = -1.26311633 +l = 0 e_2 = 0.123351068 +l = 0 e_3 = 0.731561858 +l = 0 e_4 = 2.78884327 +l = 0 e_5 = 9.1554845 +l = 0 e_6 = 28.0489831 +l = 0 e_7 = 80.7725921 +l = 0 e_8 = 218.554405 +l = 0 e_9 = 582.11409 +l = 0 e_10 = 2067.62359 +l = 1 e_0 = -0.391059303 +l = 1 e_1 = 0.109210972 +l = 1 e_2 = 0.495377964 +l = 1 e_3 = 1.63469531 +l = 1 e_4 = 4.73124951 +l = 1 e_5 = 13.2414355 +l = 1 e_6 = 37.7859383 +l = 1 e_7 = 107.060089 +l = 1 e_8 = 298.261366 +l = 1 e_9 = 836.993431 +l = 2 e_0 = 0.398966074 +l = 2 e_1 = 1.24846813 +l = 2 e_2 = 3.22145841 +l = 2 e_3 = 8.19636488 +l = 2 e_4 = 21.4870863 +l = 2 e_5 = 60.8411147 +l = 2 e_6 = 181.01114 +l = 2 e_7 = 556.355232 +l = 3 e_0 = 0.96760691 +l = 3 e_1 = 2.85154565 +l = 3 e_2 = 7.3310232 +l = 3 e_3 = 19.0162914 +l = 3 e_4 = 71.6609862 +l = 3 e_5 = 291.335468 +l = 4 e_0 = 2.59237621 +l = 4 e_1 = 7.01965294 +l = 4 e_2 = 18.995277 +l = 4 e_3 = 245.609116 +l = 5 e_0 = 6.14802933 +l = 5 e_1 = 16.1550059 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.38752109477512 E_coul = 28.091752139283415 +cycle= 1 E= -74.2957689554917 delta_E= -0.00931 |g|= 0 |ddm|= 0.391 + CPU time for cycle= 1 0.79 sec, wall time 0.20 sec +diis-norm(errvec)=0.135622 +diis-c [-0.01839333 1. ] +l = 0 e_0 = -20.8762544 +l = 0 e_1 = -1.33252739 +l = 0 e_2 = 0.118977913 +l = 0 e_3 = 0.7132864 +l = 0 e_4 = 2.74215142 +l = 0 e_5 = 9.06520976 +l = 0 e_6 = 27.9147418 +l = 0 e_7 = 80.6084211 +l = 0 e_8 = 218.372945 +l = 0 e_9 = 581.919724 +l = 0 e_10 = 2067.41566 +l = 1 e_0 = -0.447195001 +l = 1 e_1 = 0.107735263 +l = 1 e_2 = 0.484832911 +l = 1 e_3 = 1.60163312 +l = 1 e_4 = 4.66261904 +l = 1 e_5 = 13.1301177 +l = 1 e_6 = 37.6369605 +l = 1 e_7 = 106.887705 +l = 1 e_8 = 298.074755 +l = 1 e_9 = 836.794582 +l = 2 e_0 = 0.395488829 +l = 2 e_1 = 1.22952901 +l = 2 e_2 = 3.1772928 +l = 2 e_3 = 8.11518758 +l = 2 e_4 = 21.3635917 +l = 2 e_5 = 60.6827047 +l = 2 e_6 = 180.832431 +l = 2 e_7 = 556.16277 +l = 3 e_0 = 0.963654536 +l = 3 e_1 = 2.82989611 +l = 3 e_2 = 7.27294667 +l = 3 e_3 = 18.9086936 +l = 3 e_4 = 71.499631 +l = 3 e_5 = 291.151913 +l = 4 e_0 = 2.58236336 +l = 4 e_1 = 6.98081624 +l = 4 e_2 = 18.9027941 +l = 4 e_3 = 245.429691 +l = 5 e_0 = 6.12544674 +l = 5 e_1 = 16.0894789 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.75694524447928 E_coul = 28.45992402045347 +cycle= 2 E= -74.2970212240258 delta_E= -0.00125 |g|= 0 |ddm|= 0.091 + CPU time for cycle= 2 0.79 sec, wall time 0.20 sec +diis-norm(errvec)=0.0589491 +diis-c [-3.10633653e-04 2.94941877e-01 7.05058123e-01] +l = 0 e_0 = -20.8114801 +l = 0 e_1 = -1.31014466 +l = 0 e_2 = 0.120397965 +l = 0 e_3 = 0.718953462 +l = 0 e_4 = 2.7579983 +l = 0 e_5 = 9.09765939 +l = 0 e_6 = 27.9641234 +l = 0 e_7 = 80.6692882 +l = 0 e_8 = 218.440391 +l = 0 e_9 = 581.991516 +l = 0 e_10 = 2067.49039 +l = 1 e_0 = -0.425760165 +l = 1 e_1 = 0.108336728 +l = 1 e_2 = 0.488960137 +l = 1 e_3 = 1.61406837 +l = 1 e_4 = 4.68805337 +l = 1 e_5 = 13.1711685 +l = 1 e_6 = 37.6919007 +l = 1 e_7 = 106.951524 +l = 1 e_8 = 298.144032 +l = 1 e_9 = 836.86768 +l = 2 e_0 = 0.396775616 +l = 2 e_1 = 1.23632018 +l = 2 e_2 = 3.19348784 +l = 2 e_3 = 8.14506827 +l = 2 e_4 = 21.4093295 +l = 2 e_5 = 60.7414036 +l = 2 e_6 = 180.898901 +l = 2 e_7 = 556.234281 +l = 3 e_0 = 0.965109961 +l = 3 e_1 = 2.83762712 +l = 3 e_2 = 7.29410029 +l = 3 e_3 = 18.948441 +l = 3 e_4 = 71.5594071 +l = 3 e_5 = 291.220355 +l = 4 e_0 = 2.58593239 +l = 4 e_1 = 6.99474202 +l = 4 e_2 = 18.9368412 +l = 4 e_3 = 245.496391 +l = 5 e_0 = 6.13341983 +l = 5 e_1 = 16.1133057 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62485142958512 E_coul = 28.32744614625222 +cycle= 3 E= -74.2974052833329 delta_E= -0.000384 |g|= 0 |ddm|= 0.027 + CPU time for cycle= 3 0.79 sec, wall time 0.20 sec +diis-norm(errvec)=0.00671267 +diis-c [-1.96828114e-06 -9.61917212e-02 -1.04636386e-01 1.20082811e+00] +l = 0 e_0 = -20.8148853 +l = 0 e_1 = -1.31229786 +l = 0 e_2 = 0.120250694 +l = 0 e_3 = 0.718356839 +l = 0 e_4 = 2.75680007 +l = 0 e_5 = 9.09569996 +l = 0 e_6 = 27.9613866 +l = 0 e_7 = 80.6660735 +l = 0 e_8 = 218.437128 +l = 0 e_9 = 581.988497 +l = 0 e_10 = 2067.48774 +l = 1 e_0 = -0.42668342 +l = 1 e_1 = 0.108319534 +l = 1 e_2 = 0.488781229 +l = 1 e_3 = 1.61347062 +l = 1 e_4 = 4.68674949 +l = 1 e_5 = 13.1689645 +l = 1 e_6 = 37.6889089 +l = 1 e_7 = 106.948187 +l = 1 e_8 = 298.140785 +l = 1 e_9 = 836.864756 +l = 2 e_0 = 0.396695284 +l = 2 e_1 = 1.23591739 +l = 2 e_2 = 3.19261454 +l = 2 e_3 = 8.14347551 +l = 2 e_4 = 21.4068711 +l = 2 e_5 = 60.7381814 +l = 2 e_6 = 180.895474 +l = 2 e_7 = 556.231151 +l = 3 e_0 = 0.965018441 +l = 3 e_1 = 2.8371593 +l = 3 e_2 = 7.29294985 +l = 3 e_3 = 18.9463258 +l = 3 e_4 = 71.5560729 +l = 3 e_5 = 291.216901 +l = 4 e_0 = 2.58569661 +l = 4 e_1 = 6.99393596 +l = 4 e_2 = 18.9350493 +l = 4 e_3 = 245.492778 +l = 5 e_0 = 6.13290962 +l = 5 e_1 = 16.1120174 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63270046796471 E_coul = 28.335290781046492 +cycle= 4 E= -74.2974096869182 delta_E= -4.4e-06 |g|= 0 |ddm|= 0.00499 + CPU time for cycle= 4 0.79 sec, wall time 0.20 sec +diis-norm(errvec)=0.000264311 +diis-c [-4.02898186e-09 1.39113453e-03 1.94503766e-03 -5.40978166e-02 + 1.05076164e+00] +l = 0 e_0 = -20.8150245 +l = 0 e_1 = -1.31239619 +l = 0 e_2 = 0.120233522 +l = 0 e_3 = 0.718315374 +l = 0 e_4 = 2.75672566 +l = 0 e_5 = 9.09559498 +l = 0 e_6 = 27.9612594 +l = 0 e_7 = 80.6659382 +l = 0 e_8 = 218.437002 +l = 0 e_9 = 581.988395 +l = 0 e_10 = 2067.48767 +l = 1 e_0 = -0.426737613 +l = 1 e_1 = 0.108315639 +l = 1 e_2 = 0.488760204 +l = 1 e_3 = 1.61342206 +l = 1 e_4 = 4.68666893 +l = 1 e_5 = 13.1688536 +l = 1 e_6 = 37.6887767 +l = 1 e_7 = 106.948051 +l = 1 e_8 = 298.140664 +l = 1 e_9 = 836.864663 +l = 2 e_0 = 0.396681813 +l = 2 e_1 = 1.23588248 +l = 2 e_2 = 3.19255007 +l = 2 e_3 = 8.14338146 +l = 2 e_4 = 21.4067502 +l = 2 e_5 = 60.7380412 +l = 2 e_6 = 180.895336 +l = 2 e_7 = 556.231041 +l = 3 e_0 = 0.965002107 +l = 3 e_1 = 2.83711394 +l = 3 e_2 = 7.29287038 +l = 3 e_3 = 18.946214 +l = 3 e_4 = 71.5559279 +l = 3 e_5 = 291.216766 +l = 4 e_0 = 2.5856648 +l = 4 e_1 = 6.99386968 +l = 4 e_2 = 18.9349466 +l = 4 e_3 = 245.492631 +l = 5 e_0 = 6.13285704 +l = 5 e_1 = 16.1119305 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63301383913345 E_coul = 28.335604143973992 +cycle= 5 E= -74.2974096951595 delta_E= -8.24e-09 |g|= 0 |ddm|= 0.000158 + CPU time for cycle= 5 0.80 sec, wall time 0.20 sec +diis-norm(errvec)=1.12034e-05 +diis-c [-1.37696801e-11 -8.90200104e-05 -2.01749547e-04 7.75638512e-03 + -1.99122508e-01 1.19165689e+00] +l = 0 e_0 = -20.815026 +l = 0 e_1 = -1.31239947 +l = 0 e_2 = 0.120231931 +l = 0 e_3 = 0.718313552 +l = 0 e_4 = 2.75672288 +l = 0 e_5 = 9.09559254 +l = 0 e_6 = 27.9612577 +l = 0 e_7 = 80.6659366 +l = 0 e_8 = 218.437 +l = 0 e_9 = 581.988393 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.426739708 +l = 1 e_1 = 0.10831531 +l = 1 e_2 = 0.488758714 +l = 1 e_3 = 1.61341957 +l = 1 e_4 = 4.68666614 +l = 1 e_5 = 13.1688514 +l = 1 e_6 = 37.688775 +l = 1 e_7 = 106.94805 +l = 1 e_8 = 298.140662 +l = 1 e_9 = 836.864661 +l = 2 e_0 = 0.39668022 +l = 2 e_1 = 1.23588028 +l = 2 e_2 = 3.19254693 +l = 2 e_3 = 8.14337888 +l = 2 e_4 = 21.4067484 +l = 2 e_5 = 60.7380397 +l = 2 e_6 = 180.895335 +l = 2 e_7 = 556.231039 +l = 3 e_0 = 0.965000198 +l = 3 e_1 = 2.83711072 +l = 3 e_2 = 7.29286726 +l = 3 e_3 = 18.946212 +l = 3 e_4 = 71.5559265 +l = 3 e_5 = 291.216764 +l = 4 e_0 = 2.58566168 +l = 4 e_1 = 6.99386607 +l = 4 e_2 = 18.9349443 +l = 4 e_3 = 245.49263 +l = 5 e_0 = 6.13285308 +l = 5 e_1 = 16.1119275 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300173095905 E_coul = 28.33559203573326 +cycle= 6 E= -74.2974096952258 delta_E= -6.63e-11 |g|= 0 |ddm|= 9.51e-06 + CPU time for cycle= 6 0.79 sec, wall time 0.20 sec +diis-norm(errvec)=1.38374e-06 +diis-c [-9.77714551e-14 -2.77459390e-06 1.65055844e-05 -2.05779758e-04 + 5.17750980e-03 -6.77822351e-02 1.06279677e+00] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240015 +l = 0 e_2 = 0.120231821 +l = 0 e_3 = 0.718313312 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612567 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.426740275 +l = 1 e_1 = 0.10831528 +l = 1 e_2 = 0.488758551 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.688774 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680113 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337808 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.965000072 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286658 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386552 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300373295856 E_coul = 28.33559403773244 +cycle= 7 E= -74.2974096952261 delta_E= -3.27e-13 |g|= 0 |ddm|= 8.21e-07 + CPU time for cycle= 7 0.79 sec, wall time 0.20 sec +diis-norm(errvec)=3.72111e-08 +diis-c [-2.81522812e-16 6.37714264e-07 -5.81040279e-07 -7.82114275e-06 + 2.60537543e-04 2.00676609e-03 -1.04098982e-01 1.10183944e+00] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371564162 E_coul = 28.335594020415463 +cycle= 8 E= -74.2974096952262 delta_E= -2.84e-14 |g|= 0 |ddm|= 2.57e-08 + CPU time for cycle= 8 0.79 sec, wall time 0.20 sec +diis-norm(errvec)=1.74849e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.03620067e-15 2.79154050e-07 -1.38867162e-07 -5.31850955e-06 + 1.62812556e-04 4.32575472e-04 -4.05382922e-02 4.91901235e-01 + 5.48046848e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371608976 E_coul = 28.335594020863674 +cycle= 9 E= -74.2974096952261 delta_E= 5.68e-14 |g|= 0 |ddm|= 9.33e-10 + CPU time for cycle= 9 0.79 sec, wall time 0.20 sec +diis-norm(errvec)=1.06258e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.31316510e-16 3.55555486e-01 -4.11126358e-07 1.81306311e-06 + 2.10317385e-05 8.71346760e-04 -3.08299590e-02 3.19114175e-01 + 3.55266518e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371509101 E_coul = 28.33559401986487 +cycle= 10 E= -74.2974096952261 delta_E= -4.26e-14 |g|= 0 |ddm|= 5.5e-10 + CPU time for cycle= 10 0.80 sec, wall time 0.21 sec +diis-norm(errvec)=9.37351e-10 +Linear dependence found in DIIS error vectors. +diis-c [-4.41347304e-16 2.55697715e-01 2.55756581e-01 -4.28332435e-06 + 1.63351694e-04 -6.63809876e-04 -9.98228606e-03 2.43473481e-01 + 2.55559251e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371559072 E_coul = 28.335594020364532 +cycle= 11 E= -74.2974096952262 delta_E= -4.26e-14 |g|= 0 |ddm|= 1.74e-10 + CPU time for cycle= 11 0.78 sec, wall time 0.20 sec +diis-norm(errvec)=9.61282e-10 +Linear dependence found in DIIS error vectors. +diis-c [-8.66256660e-16 2.03051756e-01 2.03072660e-01 2.03066812e-01 + 3.72151646e-05 -4.97783023e-05 -7.61676955e-03 1.95489203e-01 + 2.02948902e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371366113 E_coul = 28.33559401843491 +cycle= 12 E= -74.2974096952262 delta_E= -2.84e-14 |g|= 0 |ddm|= 8.94e-10 + CPU time for cycle= 12 0.78 sec, wall time 0.20 sec +diis-norm(errvec)=1.81922e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.58799711e-16 1.67174849e-01 1.67124454e-01 1.67141799e-01 + 1.67003734e-01 2.40269380e-05 -1.74991751e-03 1.66143795e-01 + 1.67137259e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371443275 E_coul = 28.335594019206724 +cycle= 13 E= -74.297409695226 delta_E= 1.85e-13 |g|= 0 |ddm|= 7.69e-10 + CPU time for cycle= 13 0.79 sec, wall time 0.20 sec +diis-norm(errvec)=1.53799e-09 +Linear dependence found in DIIS error vectors. +diis-c [-5.41333704e-17 1.43228299e-01 1.43185670e-01 1.43200328e-01 + 1.43087573e-01 1.43145316e-01 -1.36846025e-03 1.42318996e-01 + 1.43202278e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6330037150335 E_coul = 28.33559401980732 +cycle= 14 E= -74.2974096952262 delta_E= -1.56e-13 |g|= 0 |ddm|= 1.33e-10 + CPU time for cycle= 14 0.78 sec, wall time 0.20 sec +diis-norm(errvec)=1.23007e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371676877 E_coul = 28.335594021542665 +cycle= 15 E= -74.2974096952261 delta_E= 7.11e-14 |g|= 0 |ddm|= 3.44e-10 + CPU time for cycle= 15 0.80 sec, wall time 0.21 sec +diis-norm(errvec)=9.39348e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371688939 E_coul = 28.335594021663223 +cycle= 16 E= -74.2974096952262 delta_E= -5.68e-14 |g|= 0 |ddm|= 5.59e-10 + CPU time for cycle= 16 0.78 sec, wall time 0.19 sec +diis-norm(errvec)=3.37009e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371679787 E_coul = 28.335594021571737 +cycle= 17 E= -74.2974096952261 delta_E= 2.84e-14 |g|= 0 |ddm|= 4.49e-11 + CPU time for cycle= 17 0.77 sec, wall time 0.19 sec +l = 0 e_0 = -20.8150271 +l = 0 e_1 = -1.31240016 +l = 0 e_2 = 0.12023182 +l = 0 e_3 = 0.71831331 +l = 0 e_4 = 2.75672234 +l = 0 e_5 = 9.0955917 +l = 0 e_6 = 27.9612566 +l = 0 e_7 = 80.6659355 +l = 0 e_8 = 218.436999 +l = 0 e_9 = 581.988392 +l = 0 e_10 = 2067.48766 +l = 1 e_0 = -0.42674028 +l = 1 e_1 = 0.108315279 +l = 1 e_2 = 0.488758549 +l = 1 e_3 = 1.61341916 +l = 1 e_4 = 4.68666545 +l = 1 e_5 = 13.1688505 +l = 1 e_6 = 37.6887739 +l = 1 e_7 = 106.948049 +l = 1 e_8 = 298.140661 +l = 1 e_9 = 836.864659 +l = 2 e_0 = 0.396680111 +l = 2 e_1 = 1.23587999 +l = 2 e_2 = 3.19254638 +l = 2 e_3 = 8.14337807 +l = 2 e_4 = 21.4067473 +l = 2 e_5 = 60.7380386 +l = 2 e_6 = 180.895334 +l = 2 e_7 = 556.231038 +l = 3 e_0 = 0.96500007 +l = 3 e_1 = 2.83711035 +l = 3 e_2 = 7.29286657 +l = 3 e_3 = 18.946211 +l = 3 e_4 = 71.5559254 +l = 3 e_5 = 291.216763 +l = 4 e_0 = 2.58566144 +l = 4 e_1 = 6.99386551 +l = 4 e_2 = 18.9349434 +l = 4 e_3 = 245.492629 +l = 5 e_0 = 6.13285267 +l = 5 e_1 = 16.1119267 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63300371599752 E_coul = 28.33559402077158 +Extra cycle E= -74.2974096952259 delta_E= 1.99e-13 |g|= 0 |ddm|= 4.49e-11 + CPU time for scf_cycle 22.02 sec, wall time 5.83 sec + CPU time for SCF 22.02 sec, wall time 5.83 sec +Atomic HF for atom O converged. SCF energy = -74.2974096952259 + +Atom O, E = -74.2974096952 +Nelec from initial guess = (np.float64(3.9999999999999947), np.float64(3.9999999999999947)) +E1 = -102.63300371599752 Ecoul = 28.335594020771577 +init E= -74.2974096952259 + CPU time for initialize scf 30.70 sec, wall time 8.30 sec +alpha HOMO (B3u) = -0.426740280287001 LUMO (B3u) = 0.108315279095321 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.31240015617419 LUMO = 0.12023182020369 + mo_energy = [-2.08150271e+01 -1.31240016e+00 1.20231820e-01 3.96680111e-01 + 3.96680111e-01 7.18313310e-01 1.23587999e+00 1.23587999e+00 + 2.58566144e+00 2.58566144e+00 2.58566144e+00 2.75672234e+00 + 3.19254638e+00 3.19254638e+00 6.99386551e+00 6.99386551e+00 + 6.99386551e+00 8.14337807e+00 8.14337807e+00 9.09559170e+00 + 1.89349434e+01 1.89349434e+01 1.89349434e+01 2.14067473e+01 + 2.14067473e+01 2.79612566e+01 6.07380386e+01 6.07380386e+01 + 8.06659355e+01 1.80895334e+02 1.80895334e+02 2.18436999e+02 + 2.45492629e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02 + 5.56231038e+02 5.81988392e+02 2.06748766e+03] +alpha-B1g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +alpha-B2g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +alpha-B3g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96500007 2.83711035 6.13285267 6.13285267 7.29286657 + 16.11192669 16.11192669 18.94621101 71.55592539 291.21676272] +alpha-B1u nocc = 1 HOMO = -0.426740280287021 LUMO = 0.108315279095334 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +alpha-B2u nocc = 1 HOMO = -0.426740280287003 LUMO = 0.108315279095375 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +alpha-B3u nocc = 1 HOMO = -0.426740280287001 LUMO = 0.108315279095321 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +beta-Ag nocc = 2 HOMO = -1.31240015617419 LUMO = 0.12023182020369 + mo_energy = [-2.08150271e+01 -1.31240016e+00 1.20231820e-01 3.96680111e-01 + 3.96680111e-01 7.18313310e-01 1.23587999e+00 1.23587999e+00 + 2.58566144e+00 2.58566144e+00 2.58566144e+00 2.75672234e+00 + 3.19254638e+00 3.19254638e+00 6.99386551e+00 6.99386551e+00 + 6.99386551e+00 8.14337807e+00 8.14337807e+00 9.09559170e+00 + 1.89349434e+01 1.89349434e+01 1.89349434e+01 2.14067473e+01 + 2.14067473e+01 2.79612566e+01 6.07380386e+01 6.07380386e+01 + 8.06659355e+01 1.80895334e+02 1.80895334e+02 2.18436999e+02 + 2.45492629e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02 + 5.56231038e+02 5.81988392e+02 2.06748766e+03] +beta-B1g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +beta-B2g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +beta-B3g nocc = 0 + mo_energy = [3.96680111e-01 1.23587999e+00 2.58566144e+00 2.58566144e+00 + 3.19254638e+00 6.99386551e+00 6.99386551e+00 8.14337807e+00 + 1.89349434e+01 1.89349434e+01 2.14067473e+01 6.07380386e+01 + 1.80895334e+02 2.45492629e+02 2.45492629e+02 5.56231038e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96500007 2.83711035 6.13285267 6.13285267 7.29286657 + 16.11192669 16.11192669 18.94621101 71.55592539 291.21676272] +beta-B1u nocc = 0 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +beta-B2u nocc = 0 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +beta-B3u nocc = 1 HOMO = -0.426740280287001 LUMO = 0.108315279095321 + mo_energy = [-4.26740280e-01 1.08315279e-01 4.88758549e-01 9.65000070e-01 + 9.65000070e-01 1.61341916e+00 2.83711035e+00 2.83711035e+00 + 4.68666545e+00 6.13285267e+00 6.13285267e+00 6.13285267e+00 + 7.29286657e+00 7.29286657e+00 1.31688505e+01 1.61119267e+01 + 1.61119267e+01 1.61119267e+01 1.89462110e+01 1.89462110e+01 + 3.76887739e+01 7.15559254e+01 7.15559254e+01 1.06948049e+02 + 2.91216763e+02 2.91216763e+02 2.98140661e+02 8.36864659e+02] +multiplicity = 2 2S+1 = 3 +E1 = -102.63300371638991 Ecoul = 27.83768748286233 +cycle= 1 E= -74.7953162335276 delta_E= -0.498 |g|= 0.208 |ddm|= 0.606 + CPU time for cycle= 1 1.68 sec, wall time 0.43 sec +diis-norm(errvec)=0.2943 +diis-c [-0.0866126 1. ] +alpha HOMO (B3u) = -0.660280857017058 LUMO (B1u) = 0.103093883330141 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.46615293230013 LUMO = 0.114087859047227 + mo_energy = [-2.08474235e+01 -1.46615293e+00 1.14087859e-01 3.84151902e-01 + 3.96882384e-01 6.98439749e-01 1.18557053e+00 1.22438670e+00 + 2.55905439e+00 2.58496427e+00 2.59373975e+00 2.72456042e+00 + 3.11160077e+00 3.17663758e+00 6.93571337e+00 6.98903552e+00 + 7.00699157e+00 8.05776315e+00 8.13952607e+00 9.06467247e+00 + 1.88535507e+01 1.89283999e+01 1.89534777e+01 2.13365070e+01 + 2.14173048e+01 2.79418499e+01 6.06933470e+01 6.07537417e+01 + 8.06569312e+01 1.80872915e+02 1.80907634e+02 2.18433499e+02 + 2.45463376e+02 2.45494699e+02 2.45505142e+02 5.56221953e+02 + 5.56237455e+02 5.81987230e+02 2.06748727e+03] +alpha-B1g nocc = 0 + mo_energy = [3.93657976e-01 1.21435672e+00 2.57409788e+00 2.59153875e+00 + 3.15989547e+00 6.96672566e+00 7.00249297e+00 8.11876015e+00 + 1.88971442e+01 1.89472021e+01 2.13969898e+01 6.07386359e+01 + 1.80898958e+02 2.45481647e+02 2.45502531e+02 5.56233582e+02] +alpha-B2g nocc = 0 + mo_energy = [3.93657976e-01 1.21435672e+00 2.57409788e+00 2.59153875e+00 + 3.15989547e+00 6.96672566e+00 7.00249297e+00 8.11876015e+00 + 1.88971442e+01 1.89472021e+01 2.13969898e+01 6.07386359e+01 + 1.80898958e+02 2.45481647e+02 2.45502531e+02 5.56233582e+02] +alpha-B3g nocc = 0 + mo_energy = [3.84151902e-01 1.18557053e+00 2.55905439e+00 2.58496427e+00 + 3.11160077e+00 6.93571337e+00 6.98903552e+00 8.05776315e+00 + 1.88535507e+01 1.89283999e+01 2.13365070e+01 6.06933470e+01 + 1.80872915e+02 2.45463376e+02 2.45494699e+02 5.56221953e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96067632 2.81896276 6.11058637 6.13787546 7.26213248 + 16.0738825 16.11886958 18.91669644 71.54118132 291.21333157] +alpha-B1u nocc = 1 HOMO = -0.738245989426366 LUMO = 0.103093883330141 + mo_energy = [-7.38245989e-01 1.03093883e-01 4.61977542e-01 9.50666409e-01 + 9.66771457e-01 1.55995050e+00 2.79228561e+00 2.83517573e+00 + 4.62295159e+00 6.09024635e+00 6.12648111e+00 6.14472874e+00 + 7.21721931e+00 7.28934566e+00 1.31124876e+01 1.60402908e+01 + 1.61000971e+01 1.61301523e+01 1.88645367e+01 1.89481387e+01 + 3.76498387e+01 7.15041305e+01 7.15634224e+01 1.06926056e+02 + 2.91196986e+02 2.91223132e+02 2.98129929e+02 8.36860226e+02] +alpha-B2u nocc = 1 HOMO = -0.738245989426337 LUMO = 0.103093883330175 + mo_energy = [-7.38245989e-01 1.03093883e-01 4.61977542e-01 9.50666409e-01 + 9.66771457e-01 1.55995050e+00 2.79228561e+00 2.83517573e+00 + 4.62295159e+00 6.09024635e+00 6.12648111e+00 6.14472874e+00 + 7.21721931e+00 7.28934566e+00 1.31124876e+01 1.60402908e+01 + 1.61000971e+01 1.61301523e+01 1.88645367e+01 1.89481387e+01 + 3.76498387e+01 7.15041305e+01 7.15634224e+01 1.06926056e+02 + 2.91196986e+02 2.91223132e+02 2.98129929e+02 8.36860226e+02] +alpha-B3u nocc = 1 HOMO = -0.660280857017058 LUMO = 0.108246604206188 + mo_energy = [-6.60280857e-01 1.08246604e-01 4.82186884e-01 9.60676323e-01 + 9.68822349e-01 1.60507325e+00 2.81896276e+00 2.84062267e+00 + 4.69104024e+00 6.11058637e+00 6.13787546e+00 6.14701597e+00 + 7.26213248e+00 7.29846744e+00 1.31890250e+01 1.60738825e+01 + 1.61188696e+01 1.61339165e+01 1.89166964e+01 1.89586454e+01 + 3.77149490e+01 7.15411813e+01 7.15708378e+01 1.06969946e+02 + 2.91213332e+02 2.91226398e+02 2.98154428e+02 8.36871288e+02] +beta-Ag nocc = 2 HOMO = -1.16156865812357 LUMO = 0.125872439794562 + mo_energy = [-2.07828520e+01 -1.16156866e+00 1.25872440e-01 4.00941300e-01 + 4.04135373e-01 7.38042292e-01 1.26179478e+00 1.27098000e+00 + 2.57753121e+00 2.59643206e+00 2.60276673e+00 2.78867652e+00 + 3.23665337e+00 3.24737354e+00 6.98298675e+00 7.01859736e+00 + 7.03048377e+00 8.18186014e+00 8.19538653e+00 9.12658075e+00 + 1.89190060e+01 1.89694524e+01 1.89862984e+01 2.14182582e+01 + 2.14553245e+01 2.79807426e+01 6.07325491e+01 6.07725290e+01 + 8.06749882e+01 1.80886473e+02 1.80914304e+02 2.18440515e+02 + 2.45477165e+02 2.45503337e+02 2.45512062e+02 5.56225504e+02 + 5.56239235e+02 5.81989560e+02 2.06748806e+03] +beta-B1g nocc = 0 + mo_energy = [4.03212214e-01 1.26356636e+00 2.58853426e+00 2.60118194e+00 + 3.23864475e+00 7.00374807e+00 7.02751175e+00 8.19187431e+00 + 1.89484161e+01 1.89820855e+01 2.14460111e+01 6.07625305e+01 + 1.80907349e+02 2.45492431e+02 2.45509880e+02 5.56235804e+02] +beta-B2g nocc = 0 + mo_energy = [4.03212214e-01 1.26356636e+00 2.58853426e+00 2.60118194e+00 + 3.23864475e+00 7.00374807e+00 7.02751175e+00 8.19187431e+00 + 1.89484161e+01 1.89820855e+01 2.14460111e+01 6.07625305e+01 + 1.80907349e+02 2.45492431e+02 2.45509880e+02 5.56235804e+02] +beta-B3g nocc = 0 + mo_energy = [4.00941300e-01 1.27098000e+00 2.57753121e+00 2.59643206e+00 + 3.24737354e+00 6.98298675e+00 7.01859736e+00 8.18186014e+00 + 1.89190060e+01 1.89694524e+01 2.14182582e+01 6.07325491e+01 + 1.80886473e+02 2.45477165e+02 2.45503337e+02 5.56225504e+02] +beta-Au nocc = 0 + mo_energy = [ 0.96927337 2.85492801 6.13090935 6.15230447 7.32336988 + 16.11039291 16.14486529 18.97576752 71.57067018 291.22019389] +beta-B1u nocc = 0 + mo_energy = [2.69568078e-02 1.33983717e-01 5.37225352e-01 9.62766669e-01 + 9.73235558e-01 1.67117995e+00 2.84254447e+00 2.86240933e+00 + 4.73211428e+00 6.11493661e+00 6.14337614e+00 6.15767089e+00 + 7.30254951e+00 7.33590742e+00 1.31921879e+01 1.60846159e+01 + 1.61304874e+01 1.61535019e+01 1.89467629e+01 1.89932086e+01 + 3.76936116e+01 7.15451370e+01 7.15859935e+01 1.06944514e+02 + 2.91206486e+02 2.91228414e+02 2.98136315e+02 8.36862065e+02] +beta-B2u nocc = 0 + mo_energy = [2.69568078e-02 1.33983717e-01 5.37225352e-01 9.62766669e-01 + 9.73235558e-01 1.67117995e+00 2.84254447e+00 2.86240933e+00 + 4.73211428e+00 6.11493661e+00 6.14337614e+00 6.15767089e+00 + 7.30254951e+00 7.33590742e+00 1.31921879e+01 1.60846159e+01 + 1.61304874e+01 1.61535019e+01 1.89467629e+01 1.89932086e+01 + 3.76936116e+01 7.15451370e+01 7.15859935e+01 1.06944514e+02 + 2.91206486e+02 2.91228414e+02 2.98136315e+02 8.36862065e+02] +beta-B3u nocc = 1 HOMO = -0.58257858084617 LUMO = 0.109836481836696 + mo_energy = [-5.82578581e-01 1.09836482e-01 4.92720992e-01 9.69273369e-01 + 9.74560548e-01 1.62900102e+00 2.85492801e+00 2.86490953e+00 + 4.72114417e+00 6.13090935e+00 6.15230447e+00 6.15946128e+00 + 7.32336988e+00 7.34009476e+00 1.32149248e+01 1.61103929e+01 + 1.61448653e+01 1.61563824e+01 1.89757675e+01 1.89990289e+01 + 3.77308776e+01 7.15706702e+01 7.15911018e+01 1.06977249e+02 + 2.91220194e+02 2.91231153e+02 2.98157100e+02 8.36872087e+02] +multiplicity = 2.0025088 2S+1 = 3.0016721 +E1 = -103.37652053832264 Ecoul = 28.560641569987737 +cycle= 2 E= -74.8158789683349 delta_E= -0.0206 |g|= 0.0787 |ddm|= 0.113 + CPU time for cycle= 2 1.69 sec, wall time 0.43 sec +diis-norm(errvec)=0.111356 +diis-c [-0.01205075 0.06406847 0.93593153] +alpha HOMO (B3u) = -0.603045806011023 LUMO (B1u) = 0.104508327747659 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.40697798884371 LUMO = 0.12021560514005 + mo_energy = [-2.06826244e+01 -1.40697799e+00 1.20215605e-01 3.90708829e-01 + 4.02425771e-01 7.17391664e-01 1.20815300e+00 1.24723486e+00 + 2.57277339e+00 2.59772952e+00 2.60619647e+00 2.76946102e+00 + 3.15291422e+00 3.22152931e+00 6.97762805e+00 7.03066969e+00 + 7.04855857e+00 8.13423703e+00 8.21914224e+00 9.15228664e+00 + 1.89452945e+01 1.90209714e+01 1.90463426e+01 2.14555755e+01 + 2.15383781e+01 2.80723404e+01 6.08462756e+01 6.09080319e+01 + 8.08148530e+01 1.81042959e+02 1.81078422e+02 2.18604113e+02 + 2.45635643e+02 2.45667681e+02 2.45678363e+02 5.56398233e+02 + 5.56414027e+02 5.82162992e+02 2.06766421e+03] +alpha-B1g nocc = 0 + mo_energy = [3.99430791e-01 1.23704527e+00 2.58725483e+00 2.60407217e+00 + 3.20374410e+00 7.00846205e+00 7.04407555e+00 8.19755858e+00 + 1.89893613e+01 1.90399928e+01 2.15175521e+01 6.08925814e+01 + 1.81069558e+02 2.45654330e+02 2.45675692e+02 5.56410080e+02] +alpha-B2g nocc = 0 + mo_energy = [3.99430791e-01 1.23704527e+00 2.58725483e+00 2.60407217e+00 + 3.20374410e+00 7.00846205e+00 7.04407555e+00 8.19755858e+00 + 1.89893613e+01 1.90399928e+01 2.15175521e+01 6.08925814e+01 + 1.81069558e+02 2.45654330e+02 2.45675692e+02 5.56410080e+02] +alpha-B3g nocc = 0 + mo_energy = [3.90708829e-01 1.20815300e+00 2.57277339e+00 2.59772952e+00 + 3.15291422e+00 6.97762805e+00 7.03066969e+00 8.13423703e+00 + 1.89452945e+01 1.90209714e+01 2.14555755e+01 6.08462756e+01 + 1.81042959e+02 2.45635643e+02 2.45667681e+02 5.56398233e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96678722 2.84392114 6.13695517 6.16356836 7.32086218 + 16.14158347 16.18641711 19.02227663 71.69808249 291.38761796] +alpha-B1u nocc = 1 HOMO = -0.694789242871797 LUMO = 0.104508327747659 + mo_energy = [-6.94789243e-01 1.04508328e-01 4.71397882e-01 9.57335813e-01 + 9.72553300e-01 1.58987735e+00 2.81748381e+00 2.86001791e+00 + 4.68765924e+00 6.11712773e+00 6.15245457e+00 6.17025402e+00 + 7.27511094e+00 7.34860657e+00 1.32192219e+01 1.61081208e+01 + 1.61677060e+01 1.61976649e+01 1.89690304e+01 1.90543858e+01 + 3.77930460e+01 7.16601657e+01 7.17208476e+01 1.07090304e+02 + 2.91370914e+02 2.91397635e+02 2.98303465e+02 8.37037202e+02] +alpha-B2u nocc = 1 HOMO = -0.694789242871826 LUMO = 0.104508327747695 + mo_energy = [-6.94789243e-01 1.04508328e-01 4.71397882e-01 9.57335813e-01 + 9.72553300e-01 1.58987735e+00 2.81748381e+00 2.86001791e+00 + 4.68765924e+00 6.11712773e+00 6.15245457e+00 6.17025402e+00 + 7.27511094e+00 7.34860657e+00 1.32192219e+01 1.61081208e+01 + 1.61677060e+01 1.61976649e+01 1.89690304e+01 1.90543858e+01 + 3.77930460e+01 7.16601657e+01 7.17208476e+01 1.07090304e+02 + 2.91370914e+02 2.91397635e+02 2.98303465e+02 8.37037202e+02] +alpha-B3u nocc = 1 HOMO = -0.603045806011023 LUMO = 0.109519462839352 + mo_energy = [-6.03045806e-01 1.09519463e-01 4.92361906e-01 9.66787219e-01 + 9.74495711e-01 1.63768646e+00 2.84392114e+00 2.86543178e+00 + 4.75884743e+00 6.13695517e+00 6.16356836e+00 6.17248551e+00 + 7.32086218e+00 7.35791097e+00 1.32981620e+01 1.61415835e+01 + 1.61864171e+01 1.62014177e+01 1.90222766e+01 1.90651175e+01 + 3.78597310e+01 7.16980825e+01 7.17284384e+01 1.07135116e+02 + 2.91387618e+02 2.91400973e+02 2.98328436e+02 8.37048455e+02] +beta-Ag nocc = 2 HOMO = -1.08326957946116 LUMO = 0.129729599750777 + mo_energy = [-2.06114499e+01 -1.08326958e+00 1.29729600e-01 4.03360052e-01 + 4.06873740e-01 7.57220427e-01 1.27961953e+00 1.28984212e+00 + 2.58885465e+00 2.60680766e+00 2.61281435e+00 2.84011128e+00 + 3.28406455e+00 3.30055238e+00 7.02704328e+00 7.06006414e+00 + 7.07108272e+00 8.27398564e+00 8.28104250e+00 9.22190012e+00 + 1.90186881e+01 1.90661278e+01 1.90819804e+01 2.15477586e+01 + 2.15811002e+01 2.81160619e+01 6.08904344e+01 6.09292416e+01 + 8.08349211e+01 1.81058096e+02 1.81085838e+02 2.18611701e+02 + 2.45651098e+02 2.45677408e+02 2.45686180e+02 5.56402040e+02 + 5.56415850e+02 5.82165349e+02 2.06766492e+03] +beta-B1g nocc = 0 + mo_energy = [4.05825770e-01 1.28140089e+00 2.59931136e+00 2.61131209e+00 + 3.28718005e+00 7.04629656e+00 7.06832785e+00 8.27911436e+00 + 1.90463394e+01 1.90780154e+01 2.15727110e+01 6.09195310e+01 + 1.81078903e+02 2.45666444e+02 2.45683987e+02 5.56412398e+02] +beta-B2g nocc = 0 + mo_energy = [4.05825770e-01 1.28140089e+00 2.59931136e+00 2.61131209e+00 + 3.28718005e+00 7.04629656e+00 7.06832785e+00 8.27911436e+00 + 1.90463394e+01 1.90780154e+01 2.15727110e+01 6.09195310e+01 + 1.81078903e+02 2.45666444e+02 2.45683987e+02 5.56412398e+02] +beta-B3g nocc = 0 + mo_energy = [4.03360052e-01 1.28984212e+00 2.58885465e+00 2.60680766e+00 + 3.30055238e+00 7.02704328e+00 7.06006414e+00 8.27398564e+00 + 1.90186881e+01 1.90661278e+01 2.15477586e+01 6.08904344e+01 + 1.81058096e+02 2.45651098e+02 2.45677408e+02 5.56402040e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97296216 2.87776065 6.15611202 6.17635646 7.38659814 + 16.18106785 16.21372183 19.08851385 71.73137209 291.39525958] +beta-B1u nocc = 0 + mo_energy = [5.89753067e-02 1.59423477e-01 5.64539427e-01 9.66673136e-01 + 9.76788098e-01 1.71725035e+00 2.86665489e+00 2.88446154e+00 + 4.81047987e+00 6.14099721e+00 6.16790850e+00 6.18143405e+00 + 7.36846385e+00 7.39751961e+00 1.33091488e+01 1.61566645e+01 + 1.62000998e+01 1.62219062e+01 1.90617845e+01 1.91045958e+01 + 3.78424356e+01 7.17063646e+01 7.17463848e+01 1.07110888e+02 + 2.91381501e+02 2.91403511e+02 2.98310387e+02 8.37039049e+02] +beta-B2u nocc = 0 + mo_energy = [5.89753067e-02 1.59423477e-01 5.64539427e-01 9.66673136e-01 + 9.76788098e-01 1.71725035e+00 2.86665489e+00 2.88446154e+00 + 4.81047987e+00 6.14099721e+00 6.16790850e+00 6.18143405e+00 + 7.36846385e+00 7.39751961e+00 1.33091488e+01 1.61566645e+01 + 1.62000998e+01 1.62219062e+01 1.90617845e+01 1.91045958e+01 + 3.78424356e+01 7.17063646e+01 7.17463848e+01 1.07110888e+02 + 2.91381501e+02 2.91403511e+02 2.98310387e+02 8.37039049e+02] +beta-B3u nocc = 1 HOMO = -0.526410568498538 LUMO = 0.111057703284945 + mo_energy = [-5.26410568e-01 1.11057703e-01 5.02903810e-01 9.72962160e-01 + 9.78062057e-01 1.66225715e+00 2.87776065e+00 2.88669571e+00 + 4.79070008e+00 6.15611202e+00 6.17635646e+00 6.18312805e+00 + 7.38659814e+00 7.40116710e+00 1.33266126e+01 1.61810679e+01 + 1.62137218e+01 1.62246362e+01 1.90885139e+01 1.91099642e+01 + 3.78775318e+01 7.17313721e+01 7.17513903e+01 1.07143140e+02 + 2.91395260e+02 2.91406262e+02 2.98331190e+02 8.37049134e+02] +multiplicity = 2.005213 2S+1 = 3.0034733 +E1 = -103.2129914548689 Ecoul = 28.394738606465353 +cycle= 3 E= -74.8182528484035 delta_E= -0.00237 |g|= 0.0242 |ddm|= 0.0565 + CPU time for cycle= 3 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=0.0341819 +diis-c [-6.66014600e-04 -8.25979433e-02 -1.71542015e-02 1.09975214e+00] +alpha HOMO (B3u) = -0.607921019557258 LUMO (B2u) = 0.104398578367939 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41454754542029 LUMO = 0.120970989546278 + mo_energy = [-2.07057377e+01 -1.41454755e+00 1.20970990e-01 3.91644757e-01 + 4.03565060e-01 7.17670449e-01 1.20824492e+00 1.24836919e+00 + 2.57360730e+00 2.59915539e+00 2.60785652e+00 2.76664710e+00 + 3.14865179e+00 3.21887355e+00 6.97684797e+00 7.03006108e+00 + 7.04806454e+00 8.12643640e+00 8.21119338e+00 9.14398157e+00 + 1.89384927e+01 1.90126455e+01 1.90375595e+01 2.14432830e+01 + 2.15241562e+01 2.80574944e+01 6.08289344e+01 6.08883823e+01 + 8.07945335e+01 1.81020535e+02 1.81054361e+02 2.18579319e+02 + 2.45614393e+02 2.45644833e+02 2.45654986e+02 5.56370322e+02 + 5.56385301e+02 5.82133911e+02 2.06763129e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00486095e-01 1.23781675e+00 2.58841484e+00 2.60567182e+00 + 3.20058354e+00 7.00775138e+00 7.04355004e+00 8.18959063e+00 + 1.89816429e+01 1.90313215e+01 2.15037739e+01 6.08734871e+01 + 1.81045899e+02 2.45632146e+02 2.45652447e+02 5.56381556e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00486095e-01 1.23781675e+00 2.58841484e+00 2.60567182e+00 + 3.20058354e+00 7.00775138e+00 7.04355004e+00 8.18959063e+00 + 1.89816429e+01 1.90313215e+01 2.15037739e+01 6.08734871e+01 + 1.81045899e+02 2.45632146e+02 2.45652447e+02 5.56381556e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91644757e-01 1.20824492e+00 2.57360730e+00 2.59915539e+00 + 3.14865179e+00 6.97684797e+00 7.03006108e+00 8.12643640e+00 + 1.89384927e+01 1.90126455e+01 2.14432830e+01 6.08289344e+01 + 1.81020535e+02 2.45614393e+02 2.45644833e+02 5.56370322e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96774089 2.84456049 6.13784404 6.16479968 7.3170962 + 16.13820286 16.18250178 19.01155674 71.67941079 291.36306845] +alpha-B1u nocc = 1 HOMO = -0.707231022715835 LUMO = 0.10439857836799 + mo_energy = [-7.07231023e-01 1.04398578e-01 4.70439122e-01 9.58024796e-01 + 9.73694590e-01 1.58655759e+00 2.81768537e+00 2.86098773e+00 + 4.68073043e+00 6.11781739e+00 6.15353239e+00 6.17158497e+00 + 7.27136913e+00 7.34489627e+00 1.32076437e+01 1.61052168e+01 + 1.61639993e+01 1.61936342e+01 1.89594857e+01 1.90430115e+01 + 3.77764562e+01 7.16430398e+01 7.17012672e+01 1.07069076e+02 + 2.91347201e+02 2.91372588e+02 2.98277672e+02 8.37006937e+02] +alpha-B2u nocc = 1 HOMO = -0.707231022715814 LUMO = 0.104398578367939 + mo_energy = [-7.07231023e-01 1.04398578e-01 4.70439122e-01 9.58024796e-01 + 9.73694590e-01 1.58655759e+00 2.81768537e+00 2.86098773e+00 + 4.68073043e+00 6.11781739e+00 6.15353239e+00 6.17158497e+00 + 7.27136913e+00 7.34489627e+00 1.32076437e+01 1.61052168e+01 + 1.61639993e+01 1.61936342e+01 1.89594857e+01 1.90430115e+01 + 3.77764562e+01 7.16430398e+01 7.17012672e+01 1.07069076e+02 + 2.91347201e+02 2.91372588e+02 2.98277672e+02 8.37006937e+02] +alpha-B3u nocc = 1 HOMO = -0.607921019557258 LUMO = 0.109651125095406 + mo_energy = [-6.07921020e-01 1.09651125e-01 4.92427729e-01 9.67740885e-01 + 9.75705481e-01 1.63610543e+00 2.84456049e+00 2.86652531e+00 + 4.75274333e+00 6.13784404e+00 6.16479968e+00 6.17385092e+00 + 7.31709620e+00 7.35423250e+00 1.32856193e+01 1.61382029e+01 + 1.61825018e+01 1.61973502e+01 1.90115567e+01 1.90535340e+01 + 3.78411169e+01 7.16794108e+01 7.17085584e+01 1.07112019e+02 + 2.91363068e+02 2.91375761e+02 2.98301437e+02 8.37017602e+02] +beta-Ag nocc = 2 HOMO = -1.07925730594013 LUMO = 0.130028072703877 + mo_energy = [-2.06316949e+01 -1.07925731e+00 1.30028073e-01 4.03141019e-01 + 4.06644432e-01 7.58520582e-01 1.27826894e+00 1.28972088e+00 + 2.58904607e+00 2.60718202e+00 2.61323969e+00 2.84070926e+00 + 3.28265412e+00 3.30059623e+00 7.02741290e+00 7.05947035e+00 + 7.07015940e+00 8.27062142e+00 8.27614494e+00 9.21711744e+00 + 1.90145648e+01 1.90596056e+01 1.90746702e+01 2.15379531e+01 + 2.15690885e+01 2.81034321e+01 6.08741346e+01 6.09106708e+01 + 8.08157195e+01 1.81036119e+02 1.81062268e+02 2.18587492e+02 + 2.45630104e+02 2.45654882e+02 2.45663146e+02 5.56374394e+02 + 5.56387403e+02 5.82136613e+02 2.06763220e+03] +beta-B1g nocc = 0 + mo_energy = [4.05587896e-01 1.28037040e+00 2.59961387e+00 2.61172529e+00 + 3.28621657e+00 7.04610814e+00 7.06748738e+00 8.27465884e+00 + 1.90408104e+01 1.90709017e+01 2.15612476e+01 6.09015157e+01 + 1.81055726e+02 2.45644555e+02 2.45661080e+02 5.56384150e+02] +beta-B2g nocc = 0 + mo_energy = [4.05587896e-01 1.28037040e+00 2.59961387e+00 2.61172529e+00 + 3.28621657e+00 7.04610814e+00 7.06748738e+00 8.27465884e+00 + 1.90408104e+01 1.90709017e+01 2.15612476e+01 6.09015157e+01 + 1.81055726e+02 2.45644555e+02 2.45661080e+02 5.56384150e+02] +beta-B3g nocc = 0 + mo_energy = [4.03141019e-01 1.28972088e+00 2.58904607e+00 2.60718202e+00 + 3.30059623e+00 7.02741290e+00 7.05947035e+00 8.27062142e+00 + 1.90145648e+01 1.90596056e+01 2.15379531e+01 6.08741346e+01 + 1.81036119e+02 2.45630104e+02 2.45654882e+02 5.56374394e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97296518 2.8777262 6.15669435 6.17684021 7.38482 + 16.17895585 16.21046404 19.08043215 71.71375179 291.37100857] +beta-B1u nocc = 0 + mo_energy = [5.82109040e-02 1.58914681e-01 5.64390755e-01 9.66525802e-01 + 9.76875223e-01 1.71581462e+00 2.86699971e+00 2.88414980e+00 + 4.80621179e+00 6.14166541e+00 6.16843109e+00 6.18189605e+00 + 7.36781233e+00 7.39502172e+00 1.33002437e+01 1.61554419e+01 + 1.61973138e+01 1.62183692e+01 1.90553231e+01 1.90955433e+01 + 3.78275048e+01 7.16902385e+01 7.17278779e+01 1.07090487e+02 + 2.91358057e+02 2.91378779e+02 2.98285040e+02 8.37009053e+02] +beta-B2u nocc = 0 + mo_energy = [5.82109040e-02 1.58914681e-01 5.64390755e-01 9.66525802e-01 + 9.76875223e-01 1.71581462e+00 2.86699971e+00 2.88414980e+00 + 4.80621179e+00 6.14166541e+00 6.16843109e+00 6.18189605e+00 + 7.36781233e+00 7.39502172e+00 1.33002437e+01 1.61554419e+01 + 1.61973138e+01 1.62183692e+01 1.90553231e+01 1.90955433e+01 + 3.78275048e+01 7.16902385e+01 7.17278779e+01 1.07090487e+02 + 2.91358057e+02 2.91378779e+02 2.98285040e+02 8.37009053e+02] +beta-B3u nocc = 1 HOMO = -0.527621287514496 LUMO = 0.111289436767708 + mo_energy = [-5.27621288e-01 1.11289437e-01 5.03681426e-01 9.72965180e-01 + 9.78173979e-01 1.66209677e+00 2.87772620e+00 2.88628375e+00 + 4.78652580e+00 6.15669435e+00 6.17684021e+00 6.18358306e+00 + 7.38482000e+00 7.39842272e+00 1.33162050e+01 1.61789558e+01 + 1.62104640e+01 1.62210068e+01 1.90804321e+01 1.91005882e+01 + 3.78604603e+01 7.17137518e+01 7.17325896e+01 1.07120893e+02 + 2.91371009e+02 2.91381369e+02 2.98304658e+02 8.37018557e+02] +multiplicity = 2.0074032 2S+1 = 3.0049314 +E1 = -103.25011797672664 Ecoul = 28.431365297400447 +cycle= 4 E= -74.8187526793262 delta_E= -0.0005 |g|= 0.00844 |ddm|= 0.0185 + CPU time for cycle= 4 1.69 sec, wall time 0.43 sec +diis-norm(errvec)=0.0119364 +diis-c [-5.85346243e-05 3.13926698e-02 -9.68608680e-03 -5.71182501e-01 + 1.54947592e+00] +alpha HOMO (B3u) = -0.610016229483537 LUMO (B1u) = 0.10423423405307 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41736878923607 LUMO = 0.120994113018397 + mo_energy = [-2.07074452e+01 -1.41736879e+00 1.20994113e-01 3.91722286e-01 + 4.03902992e-01 7.17392848e-01 1.20823886e+00 1.24874060e+00 + 2.57322751e+00 2.59925991e+00 2.60815231e+00 2.76542857e+00 + 3.14728795e+00 3.21775376e+00 6.97600894e+00 7.02938739e+00 + 7.04748851e+00 8.12462622e+00 8.20899906e+00 9.14225789e+00 + 1.89375159e+01 1.90109247e+01 1.90356261e+01 2.14422391e+01 + 2.15221257e+01 2.80561774e+01 6.08288227e+01 6.08871839e+01 + 8.07938874e+01 1.81020799e+02 1.81053890e+02 2.18579132e+02 + 2.45614958e+02 2.45644682e+02 2.45654599e+02 5.56370619e+02 + 5.56385251e+02 5.82133973e+02 2.06763150e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00738147e-01 1.23804845e+00 2.58830220e+00 2.60591827e+00 + 3.19937088e+00 7.00698636e+00 7.04294746e+00 8.18745666e+00 + 1.89802131e+01 1.90294396e+01 2.15019637e+01 6.08725471e+01 + 1.81045607e+02 2.45632292e+02 2.45652119e+02 5.56381591e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00738147e-01 1.23804845e+00 2.58830220e+00 2.60591827e+00 + 3.19937088e+00 7.00698636e+00 7.04294746e+00 8.18745666e+00 + 1.89802131e+01 1.90294396e+01 2.15019637e+01 6.08725471e+01 + 1.81045607e+02 2.45632292e+02 2.45652119e+02 5.56381591e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91722286e-01 1.20823886e+00 2.57322751e+00 2.59925991e+00 + 3.14728795e+00 6.97600894e+00 7.02938739e+00 8.12462622e+00 + 1.89375159e+01 1.90109247e+01 2.14422391e+01 6.08288227e+01 + 1.81020799e+02 2.45614958e+02 2.45644682e+02 5.56370619e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96784192 2.8443831 6.13734427 6.16462251 7.31579258 + 16.13708248 16.1812152 19.00983401 71.6787617 291.36312875] +alpha-B1u nocc = 1 HOMO = -0.710511363705007 LUMO = 0.10423423405307 + mo_energy = [-7.10511364e-01 1.04234234e-01 4.69725889e-01 9.57889779e-01 + 9.73959273e-01 1.58519277e+00 2.81726344e+00 2.86100370e+00 + 4.67909929e+00 6.11712336e+00 6.15321176e+00 6.17150022e+00 + 7.27018637e+00 7.34356848e+00 1.32063581e+01 1.61042757e+01 + 1.61627716e+01 1.61923195e+01 1.89583889e+01 1.90409480e+01 + 3.77758428e+01 7.16431188e+01 7.17001925e+01 1.07068969e+02 + 2.91347631e+02 2.91372429e+02 2.98277800e+02 8.37007160e+02] +alpha-B2u nocc = 1 HOMO = -0.710511363704964 LUMO = 0.104234234053103 + mo_energy = [-7.10511364e-01 1.04234234e-01 4.69725889e-01 9.57889779e-01 + 9.73959273e-01 1.58519277e+00 2.81726344e+00 2.86100370e+00 + 4.67909929e+00 6.11712336e+00 6.15321176e+00 6.17150022e+00 + 7.27018637e+00 7.34356848e+00 1.32063581e+01 1.61042757e+01 + 1.61627716e+01 1.61923195e+01 1.89583889e+01 1.90409480e+01 + 3.77758428e+01 7.16431188e+01 7.17001925e+01 1.07068969e+02 + 2.91347631e+02 2.91372429e+02 2.98277800e+02 8.37007160e+02] +alpha-B3u nocc = 1 HOMO = -0.610016229483537 LUMO = 0.109677934119113 + mo_energy = [-6.10016229e-01 1.09677934e-01 4.92261884e-01 9.67841918e-01 + 9.76029017e-01 1.63539090e+00 2.84438310e+00 2.86661496e+00 + 4.75126242e+00 6.13734427e+00 6.16462251e+00 6.17379805e+00 + 7.31579258e+00 7.35290598e+00 1.32836983e+01 1.61370825e+01 + 1.61812152e+01 1.61960273e+01 1.90098340e+01 1.90513632e+01 + 3.78394943e+01 7.16787617e+01 7.17073437e+01 1.07111054e+02 + 2.91363129e+02 2.91375529e+02 2.98301037e+02 8.37017579e+02] +beta-Ag nocc = 2 HOMO = -1.07640199721479 LUMO = 0.129980402952627 + mo_energy = [-2.06300017e+01 -1.07640200e+00 1.29980403e-01 4.02795647e-01 + 4.06276821e-01 7.58723155e-01 1.27721391e+00 1.28887725e+00 + 2.58825682e+00 2.60672226e+00 2.61288337e+00 2.84126914e+00 + 3.28272093e+00 3.30024644e+00 7.02654760e+00 7.05872050e+00 + 7.06944196e+00 8.27078517e+00 8.27661382e+00 9.21761837e+00 + 1.90145088e+01 1.90590478e+01 1.90739515e+01 2.15383527e+01 + 2.15690590e+01 2.81038319e+01 6.08747530e+01 6.09104970e+01 + 8.08161619e+01 1.81036815e+02 1.81062336e+02 2.18587992e+02 + 2.45630916e+02 2.45655062e+02 2.45663117e+02 5.56375026e+02 + 5.56387718e+02 5.82137132e+02 2.06763268e+03] +beta-B1g nocc = 0 + mo_energy = [4.05244954e-01 1.27949987e+00 2.59901922e+00 2.61134357e+00 + 3.28633100e+00 7.04531257e+00 7.06676226e+00 8.27509367e+00 + 1.90404579e+01 1.90702230e+01 2.15613221e+01 6.09015331e+01 + 1.81055948e+02 2.45644998e+02 2.45661103e+02 5.56384544e+02] +beta-B2g nocc = 0 + mo_energy = [4.05244954e-01 1.27949987e+00 2.59901922e+00 2.61134357e+00 + 3.28633100e+00 7.04531257e+00 7.06676226e+00 8.27509367e+00 + 1.90404579e+01 1.90702230e+01 2.15613221e+01 6.09015331e+01 + 1.81055948e+02 2.45644998e+02 2.45661103e+02 5.56384544e+02] +beta-B3g nocc = 0 + mo_energy = [4.02795647e-01 1.28887725e+00 2.58825682e+00 2.60672226e+00 + 3.30024644e+00 7.02654760e+00 7.05872050e+00 8.27078517e+00 + 1.90145088e+01 1.90590478e+01 2.15383527e+01 6.08747530e+01 + 1.81036815e+02 2.45630916e+02 2.45655062e+02 5.56375026e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97263399 2.87697058 6.15585903 6.17622342 7.38438862 + 16.17823329 16.20959439 19.08038781 71.71397276 291.37139751] +beta-B1u nocc = 0 + mo_energy = [5.78484487e-02 1.58874750e-01 5.64594903e-01 9.66049395e-01 + 9.76622714e-01 1.71574983e+00 2.86610195e+00 2.88343709e+00 + 4.80612894e+00 6.14067509e+00 6.16772164e+00 6.18133592e+00 + 7.36735094e+00 7.39457742e+00 1.33004800e+01 1.61548487e+01 + 1.61965020e+01 1.62174672e+01 1.90556067e+01 1.90953035e+01 + 3.78280382e+01 7.16910132e+01 7.17277721e+01 1.07091158e+02 + 2.91358772e+02 2.91378975e+02 2.98285699e+02 8.37009638e+02] +beta-B2u nocc = 0 + mo_energy = [5.78484487e-02 1.58874750e-01 5.64594903e-01 9.66049395e-01 + 9.76622714e-01 1.71574983e+00 2.86610195e+00 2.88343709e+00 + 4.80612894e+00 6.14067509e+00 6.16772164e+00 6.18133592e+00 + 7.36735094e+00 7.39457742e+00 1.33004800e+01 1.61548487e+01 + 1.61965020e+01 1.62174672e+01 1.90556067e+01 1.90953035e+01 + 3.78280382e+01 7.16910132e+01 7.17277721e+01 1.07091158e+02 + 2.91358772e+02 2.91378975e+02 2.98285699e+02 8.37009638e+02] +beta-B3u nocc = 1 HOMO = -0.524113678619176 LUMO = 0.111513026718023 + mo_energy = [-5.24113679e-01 1.11513027e-01 5.04600397e-01 9.72633987e-01 + 9.77946141e-01 1.66334762e+00 2.87697058e+00 2.88557870e+00 + 4.78737874e+00 6.15585903e+00 6.17622342e+00 6.18304200e+00 + 7.38438862e+00 7.39796853e+00 1.33164647e+01 1.61782333e+01 + 1.62095944e+01 1.62200944e+01 1.90803878e+01 1.91002834e+01 + 3.78603763e+01 7.17139728e+01 7.17323758e+01 1.07120873e+02 + 2.91371398e+02 2.91381501e+02 2.98304848e+02 8.37018913e+02] +multiplicity = 2.0087488 2S+1 = 3.0058269 +E1 = -103.25305195095376 Ecoul = 28.43421526176514 +cycle= 5 E= -74.8188366891886 delta_E= -8.4e-05 |g|= 0.00237 |ddm|= 0.0128 + CPU time for cycle= 5 1.69 sec, wall time 0.42 sec +diis-norm(errvec)=0.0033556 +diis-c [-2.08566260e-06 -3.57316925e-03 4.00121476e-03 1.42214384e-01 + -6.67783739e-01 1.52514131e+00] +alpha HOMO (B3u) = -0.611164446291634 LUMO (B1u) = 0.104222983307375 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41817644641792 LUMO = 0.121009251082401 + mo_energy = [-2.07074381e+01 -1.41817645e+00 1.21009251e-01 3.91736364e-01 + 4.04015434e-01 7.17335805e-01 1.20834823e+00 1.24888377e+00 + 2.57315369e+00 2.59929278e+00 2.60821985e+00 2.76519492e+00 + 3.14722020e+00 3.21743847e+00 6.97603200e+00 7.02933477e+00 + 7.04740223e+00 8.12459924e+00 8.20854467e+00 9.14209187e+00 + 1.89378153e+01 1.90108621e+01 1.90354316e+01 2.14425238e+01 + 2.15219158e+01 2.80562642e+01 6.08292945e+01 6.08872412e+01 + 8.07941298e+01 1.81021242e+02 1.81054076e+02 2.18579399e+02 + 2.45615507e+02 2.45644991e+02 2.45654827e+02 5.56370933e+02 + 5.56385445e+02 5.82134198e+02 2.06763166e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00825397e-01 1.23818228e+00 2.58829122e+00 2.60597716e+00 + 3.19912447e+00 7.00696988e+00 7.04287000e+00 8.18711875e+00 + 1.89803074e+01 1.90292786e+01 2.15018859e+01 6.08727120e+01 + 1.81045858e+02 2.45632702e+02 2.45652368e+02 5.56381816e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00825397e-01 1.23818228e+00 2.58829122e+00 2.60597716e+00 + 3.19912447e+00 7.00696988e+00 7.04287000e+00 8.18711875e+00 + 1.89803074e+01 1.90292786e+01 2.15018859e+01 6.08727120e+01 + 1.81045858e+02 2.45632702e+02 2.45652368e+02 5.56381816e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91736364e-01 1.20834823e+00 2.57315369e+00 2.59929278e+00 + 3.14722020e+00 6.97603200e+00 7.02933477e+00 8.12459924e+00 + 1.89378153e+01 1.90108621e+01 2.14425238e+01 6.08292945e+01 + 1.81021242e+02 2.45615507e+02 2.45644991e+02 5.56370933e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96787562 2.84441578 6.13729728 6.16460293 7.31569896 + 16.13715635 16.18113405 19.00983569 71.67905434 291.36345329] +alpha-B1u nocc = 1 HOMO = -0.711051295503886 LUMO = 0.104222983307375 + mo_energy = [-7.11051296e-01 1.04222983e-01 4.69653687e-01 9.57852507e-01 + 9.74037031e-01 1.58503804e+00 2.81727562e+00 2.86104676e+00 + 4.67901612e+00 6.11705017e+00 6.15318177e+00 6.17148620e+00 + 7.27024811e+00 7.34337157e+00 1.32064710e+01 1.61044522e+01 + 1.61627576e+01 1.61921964e+01 1.89586774e+01 1.90407663e+01 + 3.77761588e+01 7.16436708e+01 7.17003257e+01 1.07069347e+02 + 2.91348080e+02 2.91372678e+02 2.98278128e+02 8.37007397e+02] +alpha-B2u nocc = 1 HOMO = -0.71105129550389 LUMO = 0.10422298330738 + mo_energy = [-7.11051296e-01 1.04222983e-01 4.69653687e-01 9.57852507e-01 + 9.74037031e-01 1.58503804e+00 2.81727562e+00 2.86104676e+00 + 4.67901612e+00 6.11705017e+00 6.15318177e+00 6.17148620e+00 + 7.27024811e+00 7.34337157e+00 1.32064710e+01 1.61044522e+01 + 1.61627576e+01 1.61921964e+01 1.89586774e+01 1.90407663e+01 + 3.77761588e+01 7.16436708e+01 7.17003257e+01 1.07069347e+02 + 2.91348080e+02 2.91372678e+02 2.98278128e+02 8.37007397e+02] +alpha-B3u nocc = 1 HOMO = -0.611164446291634 LUMO = 0.109685399625857 + mo_energy = [-6.11164446e-01 1.09685400e-01 4.92162255e-01 9.67875622e-01 + 9.76121836e-01 1.63509466e+00 2.84441578e+00 2.86666126e+00 + 4.75087529e+00 6.13729728e+00 6.16460293e+00 6.17378578e+00 + 7.31569896e+00 7.35267283e+00 1.32833833e+01 1.61371563e+01 + 1.61811340e+01 1.61958899e+01 1.90098357e+01 1.90511183e+01 + 3.78393914e+01 7.16790543e+01 7.17074232e+01 1.07111124e+02 + 2.91363453e+02 2.91375753e+02 2.98301183e+02 8.37017732e+02] +beta-Ag nocc = 2 HOMO = -1.07560162342582 LUMO = 0.129917770076767 + mo_energy = [-2.06291966e+01 -1.07560162e+00 1.29917770e-01 4.02702770e-01 + 4.06116842e-01 7.58725388e-01 1.27701958e+00 1.28869817e+00 + 2.58806480e+00 2.60657392e+00 2.61274851e+00 2.84153344e+00 + 3.28310790e+00 3.30031628e+00 7.02649535e+00 7.05867938e+00 + 7.06940413e+00 8.27121198e+00 8.27726914e+00 9.21809711e+00 + 1.90149950e+01 1.90594003e+01 1.90742569e+01 2.15389776e+01 + 2.15696256e+01 2.81043870e+01 6.08753928e+01 6.09109262e+01 + 8.08166667e+01 1.81037343e+02 1.81062676e+02 2.18588404e+02 + 2.45631517e+02 2.45655472e+02 2.45663464e+02 5.56375400e+02 + 5.56387989e+02 5.82137442e+02 2.06763289e+03] +beta-B1g nocc = 0 + mo_energy = [4.05101195e-01 1.27929724e+00 2.59885321e+00 2.61120540e+00 + 3.28662033e+00 7.04526703e+00 7.06672364e+00 8.27568094e+00 + 1.90408676e+01 1.90705403e+01 2.15619042e+01 6.09020171e+01 + 1.81056335e+02 2.45645487e+02 2.45661466e+02 5.56384840e+02] +beta-B2g nocc = 0 + mo_energy = [4.05101195e-01 1.27929724e+00 2.59885321e+00 2.61120540e+00 + 3.28662033e+00 7.04526703e+00 7.06672364e+00 8.27568094e+00 + 1.90408676e+01 1.90705403e+01 2.15619042e+01 6.09020171e+01 + 1.81056335e+02 2.45645487e+02 2.45661466e+02 5.56384840e+02] +beta-B3g nocc = 0 + mo_energy = [4.02702770e-01 1.28869817e+00 2.58806480e+00 2.60657392e+00 + 3.30031628e+00 7.02649535e+00 7.05867938e+00 8.27121198e+00 + 1.90149950e+01 1.90594003e+01 2.15389776e+01 6.08753928e+01 + 1.81037343e+02 2.45631517e+02 2.45655472e+02 5.56375400e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97251768 2.87681682 6.15569653 6.17608411 7.38457496 + 16.17840108 16.20969559 19.08092458 71.71453884 291.37180135] +beta-B1u nocc = 0 + mo_energy = [5.78055482e-02 1.58929948e-01 5.64692149e-01 9.65923195e-01 + 9.76511670e-01 1.71586698e+00 2.86592923e+00 2.88329957e+00 + 4.80638333e+00 6.14049199e+00 6.16757330e+00 6.18120158e+00 + 7.36751112e+00 7.39478746e+00 1.33009532e+01 1.61550600e+01 + 1.61966321e+01 1.62175503e+01 1.90562103e+01 1.90958001e+01 + 3.78286212e+01 7.16917261e+01 7.17282483e+01 1.07091698e+02 + 2.91359275e+02 2.91379318e+02 2.98286127e+02 8.37009940e+02] +beta-B2u nocc = 0 + mo_energy = [5.78055482e-02 1.58929948e-01 5.64692149e-01 9.65923195e-01 + 9.76511670e-01 1.71586698e+00 2.86592923e+00 2.88329957e+00 + 4.80638333e+00 6.14049199e+00 6.16757330e+00 6.18120158e+00 + 7.36751112e+00 7.39478746e+00 1.33009532e+01 1.61550600e+01 + 1.61966321e+01 1.62175503e+01 1.90562103e+01 1.90958001e+01 + 3.78286212e+01 7.16917261e+01 7.17282483e+01 1.07091698e+02 + 2.91359275e+02 2.91379318e+02 2.98286127e+02 8.37009940e+02] +beta-B3u nocc = 1 HOMO = -0.522025206652002 LUMO = 0.111600207213544 + mo_energy = [-5.22025207e-01 1.11600207e-01 5.04992214e-01 9.72517678e-01 + 9.77836375e-01 1.66401555e+00 2.87681682e+00 2.88544659e+00 + 4.78807916e+00 6.15569653e+00 6.17608411e+00 6.18290923e+00 + 7.38457496e+00 7.39818739e+00 1.33170556e+01 1.61784011e+01 + 1.62096956e+01 1.62201712e+01 1.90809246e+01 1.91007666e+01 + 3.78608232e+01 7.17145388e+01 7.17328218e+01 1.07121216e+02 + 2.91371801e+02 2.91381824e+02 2.98305130e+02 8.37019139e+02] +multiplicity = 2.0092525 2S+1 = 3.006162 +E1 = -103.2515489764992 Ecoul = 28.43270467467996 +cycle= 6 E= -74.8188443018192 delta_E= -7.61e-06 |g|= 0.000438 |ddm|= 0.00523 + CPU time for cycle= 6 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=0.000619089 +diis-c [-1.21482557e-07 6.48058971e-04 1.59467864e-05 -3.62504894e-02 + 1.88607175e-01 -5.87363275e-01 1.43434258e+00] +alpha HOMO (B3u) = -0.611567563476265 LUMO (B2u) = 0.104221471241668 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41832748641421 LUMO = 0.121012853289639 + mo_energy = [-2.07075680e+01 -1.41832749e+00 1.21012853e-01 3.91731731e-01 + 4.04035681e-01 7.17321768e-01 1.20833054e+00 1.24887898e+00 + 2.57314051e+00 2.59928579e+00 2.60821269e+00 2.76512842e+00 + 3.14717721e+00 3.21731301e+00 6.97599793e+00 7.02928331e+00 + 7.04734110e+00 8.12453024e+00 8.20837365e+00 9.14198515e+00 + 1.89377389e+01 1.90107496e+01 1.90353043e+01 2.14424209e+01 + 2.15217439e+01 2.80561440e+01 6.08291727e+01 6.08870898e+01 + 8.07940176e+01 1.81021135e+02 1.81053962e+02 2.18579310e+02 + 2.45615386e+02 2.45644866e+02 2.45654700e+02 5.56370866e+02 + 5.56385377e+02 5.82134142e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00841231e-01 1.23817900e+00 2.58828279e+00 2.60597015e+00 + 3.19902563e+00 7.00692766e+00 7.04281149e+00 8.18697685e+00 + 1.89802114e+01 1.90291551e+01 2.15017333e+01 6.08725688e+01 + 1.81045746e+02 2.45632578e+02 2.45652241e+02 5.56381748e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00841231e-01 1.23817900e+00 2.58828279e+00 2.60597015e+00 + 3.19902563e+00 7.00692766e+00 7.04281149e+00 8.18697685e+00 + 1.89802114e+01 1.90291551e+01 2.15017333e+01 6.08725688e+01 + 1.81045746e+02 2.45632578e+02 2.45652241e+02 5.56381748e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91731731e-01 1.20833054e+00 2.57314051e+00 2.59928579e+00 + 3.14717721e+00 6.97599793e+00 7.02928331e+00 8.12453024e+00 + 1.89377389e+01 1.90107496e+01 2.14424209e+01 6.08291727e+01 + 1.81021135e+02 2.45615386e+02 2.45644866e+02 5.56370866e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96787859 2.84439554 6.13727389 6.1645732 7.31562131 + 16.13709292 16.18105154 19.0097124 71.67891113 291.36334884] +alpha-B1u nocc = 1 HOMO = -0.711097232772322 LUMO = 0.104221471241701 + mo_energy = [-7.11097233e-01 1.04221471e-01 4.69646654e-01 9.57845854e-01 + 9.74044320e-01 1.58501384e+00 2.81725435e+00 2.86102302e+00 + 4.67895612e+00 6.11702785e+00 6.15315541e+00 6.17145394e+00 + 7.27019731e+00 7.34327334e+00 1.32063757e+01 1.61043990e+01 + 1.61626838e+01 1.61921080e+01 1.89585876e+01 1.90406203e+01 + 3.77760454e+01 7.16435428e+01 7.17001728e+01 1.07069240e+02 + 2.91347978e+02 2.91372572e+02 2.98278047e+02 8.37007352e+02] +alpha-B2u nocc = 1 HOMO = -0.711097232772379 LUMO = 0.104221471241668 + mo_energy = [-7.11097233e-01 1.04221471e-01 4.69646654e-01 9.57845854e-01 + 9.74044320e-01 1.58501384e+00 2.81725435e+00 2.86102302e+00 + 4.67895612e+00 6.11702785e+00 6.15315541e+00 6.17145394e+00 + 7.27019731e+00 7.34327334e+00 1.32063757e+01 1.61043990e+01 + 1.61626838e+01 1.61921080e+01 1.89585876e+01 1.90406203e+01 + 3.77760454e+01 7.16435428e+01 7.17001728e+01 1.07069240e+02 + 2.91347978e+02 2.91372572e+02 2.98278047e+02 8.37007352e+02] +alpha-B3u nocc = 1 HOMO = -0.611567563476265 LUMO = 0.109676099740741 + mo_energy = [-6.11567563e-01 1.09676100e-01 4.92099252e-01 9.67878591e-01 + 9.76130281e-01 1.63495621e+00 2.84439554e+00 2.86663548e+00 + 4.75069482e+00 6.13727389e+00 6.16457320e+00 6.17375259e+00 + 7.31562131e+00 7.35256681e+00 1.32832024e+01 1.61370929e+01 + 1.61810515e+01 1.61957996e+01 1.90097124e+01 1.90509643e+01 + 3.78392353e+01 7.16789111e+01 7.17072669e+01 1.07111003e+02 + 2.91363349e+02 2.91375647e+02 2.98301099e+02 8.37017686e+02] +beta-Ag nocc = 2 HOMO = -1.07560218424533 LUMO = 0.129896832034465 + mo_energy = [-2.06292962e+01 -1.07560218e+00 1.29896832e-01 4.02694784e-01 + 4.06077303e-01 7.58695193e-01 1.27697770e+00 1.28867378e+00 + 2.58804875e+00 2.60653952e+00 2.61270883e+00 2.84150486e+00 + 3.28312505e+00 3.30027408e+00 7.02646003e+00 7.05863869e+00 + 7.06936270e+00 8.27114424e+00 8.27727871e+00 9.21804155e+00 + 1.90149179e+01 1.90593439e+01 1.90742069e+01 2.15388791e+01 + 2.15695832e+01 2.81042961e+01 6.08752754e+01 6.09108399e+01 + 8.08165598e+01 1.81037234e+02 1.81062580e+02 2.18588309e+02 + 2.45631395e+02 2.45655362e+02 2.45663357e+02 5.56375325e+02 + 5.56387919e+02 5.82137377e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05067516e-01 1.27925061e+00 2.59882613e+00 2.61116698e+00 + 3.28661828e+00 7.04522818e+00 7.06668232e+00 8.27567050e+00 + 1.90408028e+01 1.90704887e+01 2.15618484e+01 6.09019235e+01 + 1.81056236e+02 2.45645373e+02 2.45661358e+02 5.56384770e+02] +beta-B2g nocc = 0 + mo_energy = [4.05067516e-01 1.27925061e+00 2.59882613e+00 2.61116698e+00 + 3.28661828e+00 7.04522818e+00 7.06668232e+00 8.27567050e+00 + 1.90408028e+01 1.90704887e+01 2.15618484e+01 6.09019235e+01 + 1.81056236e+02 2.45645373e+02 2.45661358e+02 5.56384770e+02] +beta-B3g nocc = 0 + mo_energy = [4.02694784e-01 1.28867378e+00 2.58804875e+00 2.60653952e+00 + 3.30027408e+00 7.02646003e+00 7.05863869e+00 8.27114424e+00 + 1.90149179e+01 1.90593439e+01 2.15388791e+01 6.08752754e+01 + 1.81037234e+02 2.45631395e+02 2.45655362e+02 5.56375325e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249494 2.87677977 6.15566446 6.17604158 7.38453815 + 16.17834886 16.20964384 19.08086098 71.71443125 291.37170232] +beta-B1u nocc = 0 + mo_energy = [5.77819513e-02 1.58906842e-01 5.64668824e-01 9.65913712e-01 + 9.76481810e-01 1.71583041e+00 2.86590376e+00 2.88325925e+00 + 4.80632842e+00 6.14046763e+00 6.16753513e+00 6.18115643e+00 + 7.36746134e+00 7.39476053e+00 1.33008748e+01 1.61550064e+01 + 1.61965803e+01 1.62174984e+01 1.90561201e+01 1.90957521e+01 + 3.78285163e+01 7.16915995e+01 7.17281517e+01 1.07091587e+02 + 2.91359170e+02 2.91379223e+02 2.98286037e+02 8.37009885e+02] +beta-B2u nocc = 0 + mo_energy = [5.77819513e-02 1.58906842e-01 5.64668824e-01 9.65913712e-01 + 9.76481810e-01 1.71583041e+00 2.86590376e+00 2.88325925e+00 + 4.80632842e+00 6.14046763e+00 6.16753513e+00 6.18115643e+00 + 7.36746134e+00 7.39476053e+00 1.33008748e+01 1.61550064e+01 + 1.61965803e+01 1.62174984e+01 1.90561201e+01 1.90957521e+01 + 3.78285163e+01 7.16915995e+01 7.17281517e+01 1.07091587e+02 + 2.91359170e+02 2.91379223e+02 2.98286037e+02 8.37009885e+02] +beta-B3u nocc = 1 HOMO = -0.521730591137383 LUMO = 0.111608408763525 + mo_energy = [-5.21730591e-01 1.11608409e-01 5.05034207e-01 9.72494943e-01 + 9.77804263e-01 1.66407958e+00 2.87677977e+00 2.88540611e+00 + 4.78811766e+00 6.15566446e+00 6.17604158e+00 6.18286322e+00 + 7.38453815e+00 7.39816436e+00 1.33170433e+01 1.61783489e+01 + 1.62096438e+01 1.62201193e+01 1.90808610e+01 1.91007237e+01 + 3.78607570e+01 7.17144313e+01 7.17327288e+01 1.07121124e+02 + 2.91371702e+02 2.91381730e+02 2.98305048e+02 8.37019087e+02] +multiplicity = 2.0093572 2S+1 = 3.0062317 +E1 = -103.25155337965012 Ecoul = 28.432708798068226 +cycle= 7 E= -74.8188445815819 delta_E= -2.8e-07 |g|= 9.03e-05 |ddm|= 0.000839 + CPU time for cycle= 7 1.70 sec, wall time 0.43 sec +diis-norm(errvec)=0.000127764 +diis-c [-2.52575329e-09 -6.16955286e-06 -4.57961341e-04 6.18426998e-03 + -3.50157427e-02 1.35710588e-01 -5.29800644e-01 1.42338566e+00] +alpha HOMO (B3u) = -0.611627477062047 LUMO (B1u) = 0.104222957319901 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4183173039344 LUMO = 0.121017558384184 + mo_energy = [-2.07075483e+01 -1.41831730e+00 1.21017558e-01 3.91733807e-01 + 4.04042800e-01 7.17329883e-01 1.20833230e+00 1.24888985e+00 + 2.57314671e+00 2.59929178e+00 2.60821882e+00 2.76513927e+00 + 3.14718887e+00 3.21731460e+00 6.97600677e+00 7.02929391e+00 + 7.04735277e+00 8.12454841e+00 8.20837985e+00 9.14200108e+00 + 1.89377504e+01 1.90107674e+01 1.90353246e+01 2.14424393e+01 + 2.15217623e+01 2.80561649e+01 6.08291919e+01 6.08871169e+01 + 8.07940401e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615404e+02 2.45644892e+02 2.45654729e+02 5.56370879e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847299e-01 1.23818760e+00 2.58828876e+00 2.60597625e+00 + 3.19902946e+00 7.00693726e+00 7.04282287e+00 8.18698557e+00 + 1.89802264e+01 1.90291748e+01 2.15017514e+01 6.08725938e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847299e-01 1.23818760e+00 2.58828876e+00 2.60597625e+00 + 3.19902946e+00 7.00693726e+00 7.04282287e+00 8.18698557e+00 + 1.89802264e+01 1.90291748e+01 2.15017514e+01 6.08725938e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733807e-01 1.20833230e+00 2.57314671e+00 2.59929178e+00 + 3.14718887e+00 6.97600677e+00 7.02929391e+00 8.12454841e+00 + 1.89377504e+01 1.90107674e+01 2.14424393e+01 6.08291919e+01 + 1.81021153e+02 2.45615404e+02 2.45644892e+02 5.56370879e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440274 6.1372824 6.16458195 7.31563234 + 16.13710492 16.18106744 19.00972956 71.67893544 291.36337005] +alpha-B1u nocc = 1 HOMO = -0.711073132937984 LUMO = 0.104222957319901 + mo_energy = [-7.11073133e-01 1.04222957e-01 4.69653814e-01 9.57849420e-01 + 9.74048823e-01 1.58502721e+00 2.81725989e+00 2.86103149e+00 + 4.67897280e+00 6.11703669e+00 6.15316396e+00 6.17146287e+00 + 7.27020855e+00 7.34328485e+00 1.32063945e+01 1.61044087e+01 + 1.61626980e+01 1.61921251e+01 1.89586027e+01 1.90406391e+01 + 3.77760653e+01 7.16435613e+01 7.17002007e+01 1.07069260e+02 + 2.91347995e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711073132938023 LUMO = 0.104222957319913 + mo_energy = [-7.11073133e-01 1.04222957e-01 4.69653814e-01 9.57849420e-01 + 9.74048823e-01 1.58502721e+00 2.81725989e+00 2.86103149e+00 + 4.67897280e+00 6.11703669e+00 6.15316396e+00 6.17146287e+00 + 7.27020855e+00 7.34328485e+00 1.32063945e+01 1.61044087e+01 + 1.61626980e+01 1.61921251e+01 1.89586027e+01 1.90406391e+01 + 3.77760653e+01 7.16435613e+01 7.17002007e+01 1.07069260e+02 + 2.91347995e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611627477062047 LUMO = 0.109673911254236 + mo_energy = [-6.11627477e-01 1.09673911e-01 4.92089362e-01 9.67882736e-01 + 9.76134905e-01 1.63494051e+00 2.84440274e+00 2.86664443e+00 + 4.75068772e+00 6.13728240e+00 6.16458195e+00 6.17376159e+00 + 7.31563234e+00 7.35257860e+00 1.32832128e+01 1.61371049e+01 + 1.61810674e+01 1.61958170e+01 1.90097296e+01 1.90509837e+01 + 3.78392594e+01 7.16789354e+01 7.17072959e+01 1.07111030e+02 + 2.91363370e+02 2.91375671e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.0755758333283 LUMO = 0.129896856634974 + mo_energy = [-2.06292678e+01 -1.07557583e+00 1.29896857e-01 4.02697325e-01 + 4.06073432e-01 7.58700313e-01 1.27697815e+00 1.28868266e+00 + 2.58805747e+00 2.60654164e+00 2.61270890e+00 2.84151912e+00 + 3.28314271e+00 3.30028604e+00 7.02647190e+00 7.05865095e+00 + 7.06937524e+00 8.27115589e+00 8.27731082e+00 9.21806257e+00 + 1.90149263e+01 1.90593685e+01 1.90742371e+01 2.15388929e+01 + 2.15696222e+01 2.81043210e+01 6.08752924e+01 6.09108779e+01 + 8.08165840e+01 1.81037251e+02 1.81062609e+02 2.18588329e+02 + 2.45631412e+02 2.45655391e+02 2.45663390e+02 5.56375337e+02 + 5.56387937e+02 5.82137389e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065275e-01 1.27925416e+00 2.59883092e+00 2.61116756e+00 + 3.28663590e+00 7.04524020e+00 7.06669478e+00 8.27569741e+00 + 1.90408206e+01 1.90705174e+01 2.15618810e+01 6.09019562e+01 + 1.81056262e+02 2.45645396e+02 2.45661390e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065275e-01 1.27925416e+00 2.59883092e+00 2.61116756e+00 + 3.28663590e+00 7.04524020e+00 7.06669478e+00 8.27569741e+00 + 1.90408206e+01 1.90705174e+01 2.15618810e+01 6.09019562e+01 + 1.81056262e+02 2.45645396e+02 2.45661390e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697325e-01 1.28868266e+00 2.58805747e+00 2.60654164e+00 + 3.30028604e+00 7.02647190e+00 7.05865095e+00 8.27115589e+00 + 1.90149263e+01 1.90593685e+01 2.15388929e+01 6.08752924e+01 + 1.81037251e+02 2.45631412e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249541 2.87678724 6.15567411 6.17604843 7.38455473 + 16.17836257 16.20966326 19.08088494 71.71446011 291.37172453] +beta-B1u nocc = 0 + mo_energy = [5.77879850e-02 1.58914319e-01 5.64675564e-01 9.65918149e-01 + 9.76479922e-01 1.71584041e+00 2.86591458e+00 2.88326443e+00 + 4.80634277e+00 6.14047973e+00 6.16754309e+00 6.18116267e+00 + 7.36747238e+00 7.39478029e+00 1.33008913e+01 1.61550161e+01 + 1.61965973e+01 1.62175193e+01 1.90561300e+01 1.90957846e+01 + 3.78285348e+01 7.16916151e+01 7.17281886e+01 1.07091606e+02 + 2.91359186e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77879850e-02 1.58914319e-01 5.64675564e-01 9.65918149e-01 + 9.76479922e-01 1.71584041e+00 2.86591458e+00 2.88326443e+00 + 4.80634277e+00 6.14047973e+00 6.16754309e+00 6.18116267e+00 + 7.36747238e+00 7.39478029e+00 1.33008913e+01 1.61550161e+01 + 1.61965973e+01 1.62175193e+01 1.90561300e+01 1.90957846e+01 + 3.78285348e+01 7.16916151e+01 7.17281886e+01 1.07091606e+02 + 2.91359186e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.5216889298842 LUMO = 0.111609039374311 + mo_energy = [-5.21688930e-01 1.11609039e-01 5.05041079e-01 9.72495413e-01 + 9.77801603e-01 1.66409718e+00 2.87678724e+00 2.88541053e+00 + 4.78814743e+00 6.15567411e+00 6.17604843e+00 6.18286926e+00 + 7.38455473e+00 7.39818515e+00 1.33170821e+01 1.61783626e+01 + 1.62096633e+01 1.62201407e+01 1.90808849e+01 1.91007591e+01 + 3.78607972e+01 7.17144601e+01 7.17327683e+01 1.07121158e+02 + 2.91371725e+02 2.91381757e+02 2.98305072e+02 8.37019100e+02] +multiplicity = 2.0093768 2S+1 = 3.0062447 +E1 = -103.25151569495941 Ecoul = 28.43267110436377 +cycle= 8 E= -74.8188445905956 delta_E= -9.01e-09 |g|= 9.5e-06 |ddm|= 0.0002 + CPU time for cycle= 8 1.69 sec, wall time 0.42 sec +diis-norm(errvec)=1.3437e-05 +diis-c [-4.18907272e-11 -1.20135457e-05 1.16892605e-04 -7.15303414e-04 + 4.55499110e-03 -2.01557724e-02 1.02023897e-01 -3.47383978e-01 + 1.26157129e+00] +alpha HOMO (B3u) = -0.611629417937214 LUMO (B2u) = 0.104223160988058 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4183164678777 LUMO = 0.121017528138967 + mo_energy = [-2.07075489e+01 -1.41831647e+00 1.21017528e-01 3.91733735e-01 + 4.04042792e-01 7.17329908e-01 1.20833215e+00 1.24889056e+00 + 2.57314723e+00 2.59929195e+00 2.60821901e+00 2.76513958e+00 + 3.14718976e+00 3.21731531e+00 6.97600704e+00 7.02929437e+00 + 7.04735343e+00 8.12454885e+00 8.20838019e+00 9.14200116e+00 + 1.89377496e+01 1.90107678e+01 1.90353254e+01 2.14424389e+01 + 2.15217630e+01 2.80561646e+01 6.08291910e+01 6.08871176e+01 + 8.07940396e+01 1.81021152e+02 1.81053988e+02 2.18579329e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847206e-01 1.23818784e+00 2.58828900e+00 2.60597642e+00 + 3.19903000e+00 7.00693757e+00 7.04282347e+00 8.18698585e+00 + 1.89802263e+01 1.90291754e+01 2.15017518e+01 6.08725941e+01 + 1.81045770e+02 2.45632600e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847206e-01 1.23818784e+00 2.58828900e+00 2.60597642e+00 + 3.19903000e+00 7.00693757e+00 7.04282347e+00 8.18698585e+00 + 1.89802263e+01 1.90291754e+01 2.15017518e+01 6.08725941e+01 + 1.81045770e+02 2.45632600e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733735e-01 1.20833215e+00 2.57314723e+00 2.59929195e+00 + 3.14718976e+00 6.97600704e+00 7.02929437e+00 8.12454885e+00 + 1.89377496e+01 1.90107678e+01 2.14424389e+01 6.08291910e+01 + 1.81021152e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788275 2.844403 6.13728279 6.16458233 7.3156327 + 16.13710487 16.18106794 19.00972962 71.67893536 291.36336974] +alpha-B1u nocc = 1 HOMO = -0.711070315250455 LUMO = 0.104223160988094 + mo_energy = [-7.11070315e-01 1.04223161e-01 4.69654577e-01 9.57849681e-01 + 9.74048784e-01 1.58502840e+00 2.81726019e+00 2.86103194e+00 + 4.67897378e+00 6.11703727e+00 6.15316431e+00 6.17146330e+00 + 7.27020872e+00 7.34328546e+00 1.32063947e+01 1.61044083e+01 + 1.61626982e+01 1.61921257e+01 1.89586020e+01 1.90406396e+01 + 3.77760648e+01 7.16435601e+01 7.17002012e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007360e+02] +alpha-B2u nocc = 1 HOMO = -0.711070315250447 LUMO = 0.104223160988058 + mo_energy = [-7.11070315e-01 1.04223161e-01 4.69654577e-01 9.57849681e-01 + 9.74048784e-01 1.58502840e+00 2.81726019e+00 2.86103194e+00 + 4.67897378e+00 6.11703727e+00 6.15316431e+00 6.17146330e+00 + 7.27020872e+00 7.34328546e+00 1.32063947e+01 1.61044083e+01 + 1.61626982e+01 1.61921257e+01 1.89586020e+01 1.90406396e+01 + 3.77760648e+01 7.16435601e+01 7.17002012e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007360e+02] +alpha-B3u nocc = 1 HOMO = -0.611629417937214 LUMO = 0.109673714163545 + mo_energy = [-6.11629418e-01 1.09673714e-01 4.92088715e-01 9.67882753e-01 + 9.76134869e-01 1.63493962e+00 2.84440300e+00 2.86664499e+00 + 4.75068742e+00 6.13728279e+00 6.16458233e+00 6.17376204e+00 + 7.31563270e+00 7.35257933e+00 1.32832132e+01 1.61371049e+01 + 1.61810679e+01 1.61958177e+01 1.90097296e+01 1.90509844e+01 + 3.78392602e+01 7.16789354e+01 7.17072967e+01 1.07111031e+02 + 2.91363370e+02 2.91375671e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557473217135 LUMO = 0.12989741146464 + mo_energy = [-2.06292678e+01 -1.07557473e+00 1.29897411e-01 4.02697772e-01 + 4.06073735e-01 7.58701081e-01 1.27697766e+00 1.28868327e+00 + 2.58805843e+00 2.60654200e+00 2.61270901e+00 2.84151963e+00 + 3.28314214e+00 3.30028602e+00 7.02647214e+00 7.05865111e+00 + 7.06937535e+00 8.27115511e+00 8.27731089e+00 9.21806273e+00 + 1.90149250e+01 1.90593686e+01 1.90742376e+01 2.15388914e+01 + 2.15696226e+01 2.81043210e+01 6.08752909e+01 6.09108784e+01 + 8.08165840e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663390e+02 5.56375337e+02 + 5.56387937e+02 5.82137389e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065802e-01 1.27925446e+00 2.59883155e+00 2.61116773e+00 + 3.28663553e+00 7.04524040e+00 7.06669490e+00 8.27569716e+00 + 1.90408201e+01 1.90705179e+01 2.15618809e+01 6.09019562e+01 + 1.81056262e+02 2.45645396e+02 2.45661390e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065802e-01 1.27925446e+00 2.59883155e+00 2.61116773e+00 + 3.28663553e+00 7.04524040e+00 7.06669490e+00 8.27569716e+00 + 1.90408201e+01 1.90705179e+01 2.15618809e+01 6.09019562e+01 + 1.81056262e+02 2.45645396e+02 2.45661390e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697772e-01 1.28868327e+00 2.58805843e+00 2.60654200e+00 + 3.30028602e+00 7.02647214e+00 7.05865111e+00 8.27115511e+00 + 1.90149250e+01 1.90593686e+01 2.15388914e+01 6.08752909e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249587 2.87678763 6.1556747 6.1760487 7.38455461 + 16.17836228 16.20966347 19.08088453 71.71445961 291.37172422] +beta-B1u nocc = 0 + mo_energy = [5.77880767e-02 1.58914323e-01 5.64675822e-01 9.65918822e-01 + 9.76480160e-01 1.71584059e+00 2.86591526e+00 2.88326448e+00 + 4.80634242e+00 6.14048057e+00 6.16754349e+00 6.18116286e+00 + 7.36747199e+00 7.39478032e+00 1.33008904e+01 1.61550154e+01 + 1.61965973e+01 1.62175196e+01 1.90561285e+01 1.90957849e+01 + 3.78285339e+01 7.16916133e+01 7.17281888e+01 1.07091605e+02 + 2.91359185e+02 2.91379249e+02 2.98286051e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77880767e-02 1.58914323e-01 5.64675822e-01 9.65918822e-01 + 9.76480160e-01 1.71584059e+00 2.86591526e+00 2.88326448e+00 + 4.80634242e+00 6.14048057e+00 6.16754349e+00 6.18116286e+00 + 7.36747199e+00 7.39478032e+00 1.33008904e+01 1.61550154e+01 + 1.61965973e+01 1.62175196e+01 1.90561285e+01 1.90957849e+01 + 3.78285339e+01 7.16916133e+01 7.17281888e+01 1.07091605e+02 + 2.91359185e+02 2.91379249e+02 2.98286051e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.5216930305005 LUMO = 0.11160872794371 + mo_energy = [-5.21693031e-01 1.11608728e-01 5.05040043e-01 9.72495868e-01 + 9.77801753e-01 1.66409589e+00 2.87678763e+00 2.88541041e+00 + 4.78814683e+00 6.15567470e+00 6.17604870e+00 6.18286941e+00 + 7.38455461e+00 7.39818522e+00 1.33170824e+01 1.61783623e+01 + 1.62096635e+01 1.62201411e+01 1.90808845e+01 1.91007596e+01 + 3.78607981e+01 7.17144596e+01 7.17327688e+01 1.07121159e+02 + 2.91371724e+02 2.91381757e+02 2.98305072e+02 8.37019100e+02] +multiplicity = 2.0093767 2S+1 = 3.0062446 +E1 = -103.25151959456751 Ecoul = 28.43267500387347 +cycle= 9 E= -74.818844590694 delta_E= -9.84e-11 |g|= 1.24e-06 |ddm|= 1.04e-05 + CPU time for cycle= 9 1.69 sec, wall time 0.42 sec +diis-norm(errvec)=1.75302e-06 +diis-c [-3.96351129e-13 1.25056289e+00 -1.72991959e-05 1.07807655e-04 + -5.51418443e-04 2.41170800e-03 -1.29691186e-02 4.98130224e-02 + -2.89357594e-01] +alpha HOMO (B3u) = -0.611629201813469 LUMO (B2u) = 0.104223175133784 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621349742 LUMO = 0.121017471144972 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017471e-01 3.91733710e-01 + 4.04042727e-01 7.17329906e-01 1.20833225e+00 1.24889069e+00 + 2.57314733e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719000e+00 3.21731554e+00 6.97600718e+00 7.02929456e+00 + 7.04735364e+00 8.12454909e+00 8.20838054e+00 9.14200139e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217634e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847146e-01 1.23818794e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693774e+00 7.04282368e+00 8.18698617e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847146e-01 1.23818794e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693774e+00 7.04282368e+00 8.18698617e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833225e+00 2.57314733e+00 2.59929198e+00 + 3.14719000e+00 6.97600718e+00 7.02929456e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440312 6.13728292 6.16458244 7.31563293 + 16.13710504 16.18106822 19.00972993 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069584366126 LUMO = 0.104223175133803 + mo_energy = [-7.11069584e-01 1.04223175e-01 4.69654656e-01 9.57849717e-01 + 9.74048740e-01 1.58502864e+00 2.81726032e+00 2.86103206e+00 + 4.67897409e+00 6.11703741e+00 6.15316443e+00 6.17146340e+00 + 7.27020888e+00 7.34328574e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069584366141 LUMO = 0.104223175133784 + mo_energy = [-7.11069584e-01 1.04223175e-01 4.69654656e-01 9.57849717e-01 + 9.74048740e-01 1.58502864e+00 2.81726032e+00 2.86103206e+00 + 4.67897409e+00 6.11703741e+00 6.15316443e+00 6.17146340e+00 + 7.27020888e+00 7.34328574e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629201813469 LUMO = 0.109673679162756 + mo_energy = [-6.11629202e-01 1.09673679e-01 4.92088644e-01 9.67882736e-01 + 9.76134817e-01 1.63493967e+00 2.84440312e+00 2.86664511e+00 + 4.75068768e+00 6.13728292e+00 6.16458244e+00 6.17376213e+00 + 7.31563293e+00 7.35257962e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557459093691 LUMO = 0.129897523467332 + mo_energy = [-2.06292674e+01 -1.07557459e+00 1.29897523e-01 4.02697846e-01 + 4.06073830e-01 7.58701255e-01 1.27697768e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151983e+00 + 3.28314215e+00 3.30028611e+00 7.02647224e+00 7.05865123e+00 + 7.06937547e+00 8.27115521e+00 8.27731106e+00 9.21806297e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065909e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524051e+00 7.06669503e+00 8.27569732e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065909e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524051e+00 7.06669503e+00 8.27569732e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697846e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865123e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249594 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.2096637 19.08088475 71.7144599 291.37172457] +beta-B1u nocc = 0 + mo_energy = [5.77881322e-02 1.58914357e-01 5.64675915e-01 9.65918921e-01 + 9.76480215e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116293e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881322e-02 1.58914357e-01 5.64675915e-01 9.65918921e-01 + 9.76480215e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116293e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693874896957 LUMO = 0.111608691509731 + mo_energy = [-5.21693875e-01 1.11608692e-01 5.05039944e-01 9.72495945e-01 + 9.77801799e-01 1.66409577e+00 2.87678770e+00 2.88541045e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818539e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327692e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152013659027 Ecoul = 28.432675545894128 +cycle= 10 E= -74.8188445906961 delta_E= -2.1e-12 |g|= 8.7e-08 |ddm|= 2.13e-06 + CPU time for cycle= 10 1.69 sec, wall time 0.43 sec +diis-norm(errvec)=1.23048e-07 +diis-c [-5.98188835e-15 -1.12625291e-01 1.10201685e+00 3.68139865e-06 + -2.15117872e-05 7.45227822e-05 -2.45285308e-04 2.04679212e-04 + 1.05923563e-02] +alpha HOMO (B3u) = -0.611629211786343 LUMO (B2u) = 0.104223176191959 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621707391 LUMO = 0.12101746801561 + mo_energy = [-2.07075486e+01 -1.41831622e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329905e-01 1.20833225e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731554e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838054e+00 9.14200139e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217634e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693774e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693774e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833225e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710504 16.18106823 19.00972993 71.67893574 291.36337009] +alpha-B1u nocc = 1 HOMO = -0.711069563416449 LUMO = 0.104223176191962 + mo_energy = [-7.11069563e-01 1.04223176e-01 4.69654661e-01 9.57849719e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897409e+00 6.11703741e+00 6.15316443e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069563416482 LUMO = 0.104223176191959 + mo_energy = [-7.11069563e-01 1.04223176e-01 4.69654661e-01 9.57849719e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897409e+00 6.11703741e+00 6.15316443e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629211786343 LUMO = 0.109673677118184 + mo_energy = [-6.11629212e-01 1.09673677e-01 4.92088639e-01 9.67882736e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068768e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557458379262 LUMO = 0.12989752528303 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897525e-01 4.02697848e-01 + 4.06073837e-01 7.58701256e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314215e+00 3.30028610e+00 7.02647223e+00 7.05865124e+00 + 7.06937548e+00 8.27115520e+00 8.27731106e+00 9.21806297e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752910e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524051e+00 7.06669503e+00 8.27569732e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524051e+00 7.06669503e+00 8.27569732e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697848e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028610e+00 7.02647223e+00 7.05865124e+00 8.27115520e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752910e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.2096637 19.08088474 71.71445989 291.37172457] +beta-B1u nocc = 0 + mo_energy = [5.77881326e-02 1.58914354e-01 5.64675915e-01 9.65918924e-01 + 9.76480217e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747206e+00 7.39478048e+00 1.33008905e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881326e-02 1.58914354e-01 5.64675915e-01 9.65918924e-01 + 9.76480217e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747206e+00 7.39478048e+00 1.33008905e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693885647232 LUMO = 0.111608688864574 + mo_energy = [-5.21693886e-01 1.11608689e-01 5.05039936e-01 9.72495946e-01 + 9.77801801e-01 1.66409576e+00 2.87678770e+00 2.88541045e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327692e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152020043464 Ecoul = 28.432675609738475 +cycle= 11 E= -74.8188445906962 delta_E= -1.42e-14 |g|= 1.09e-08 |ddm|= 7.27e-08 + CPU time for cycle= 11 1.69 sec, wall time 0.42 sec +diis-norm(errvec)=1.5452e-08 +Linear dependence found in DIIS error vectors. +diis-c [-1.73475454e-15 -5.51974240e-02 4.98420469e-01 5.51159331e-01 + 1.50944970e-07 9.46350266e-07 -1.18749539e-05 -1.57636592e-04 + 5.78603800e-03] +alpha HOMO (B3u) = -0.611629211559357 LUMO (B2u) = 0.104223176303132 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621529921 LUMO = 0.12101746821005 + mo_energy = [-2.07075486e+01 -1.41831622e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329906e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731554e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838054e+00 9.14200139e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710504 16.18106823 19.00972994 71.67893574 291.36337009] +alpha-B1u nocc = 1 HOMO = -0.711069561611987 LUMO = 0.104223176303158 + mo_energy = [-7.11069562e-01 1.04223176e-01 4.69654661e-01 9.57849719e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897409e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069561611982 LUMO = 0.104223176303132 + mo_energy = [-7.11069562e-01 1.04223176e-01 4.69654661e-01 9.57849719e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897409e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629211559357 LUMO = 0.109673677032968 + mo_energy = [-6.11629212e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068768e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557458177899 LUMO = 0.12989752544879 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897525e-01 4.02697848e-01 + 4.06073837e-01 7.58701257e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115520e+00 8.27731107e+00 9.21806297e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524051e+00 7.06669503e+00 8.27569732e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524051e+00 7.06669503e+00 8.27569732e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697848e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115520e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088474 71.71445989 291.37172457] +beta-B1u nocc = 0 + mo_energy = [5.77881331e-02 1.58914355e-01 5.64675916e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747206e+00 7.39478048e+00 1.33008905e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881331e-02 1.58914355e-01 5.64675916e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747206e+00 7.39478048e+00 1.33008905e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693883576383 LUMO = 0.111608688824466 + mo_energy = [-5.21693884e-01 1.11608689e-01 5.05039936e-01 9.72495946e-01 + 9.77801801e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327692e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019831471 Ecoul = 28.432675607618528 +cycle= 12 E= -74.8188445906962 delta_E= -2.84e-14 |g|= 6.29e-09 |ddm|= 2.94e-09 + CPU time for cycle= 12 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=8.90107e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.21415858e-16 -3.78755807e-02 3.21380196e-01 3.55527233e-01 + 3.56996557e-01 8.87998336e-07 -5.20988703e-06 -1.28349626e-04 + 4.10426659e-03] +alpha HOMO (B3u) = -0.611629211126761 LUMO (B1u) = 0.104223176337361 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621437761 LUMO = 0.121017468270652 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329906e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838054e+00 9.14200139e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069560681429 LUMO = 0.104223176337361 + mo_energy = [-7.11069561e-01 1.04223176e-01 4.69654662e-01 9.57849719e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897409e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069560681407 LUMO = 0.104223176337379 + mo_energy = [-7.11069561e-01 1.04223176e-01 4.69654662e-01 9.57849719e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897409e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629211126761 LUMO = 0.109673677002493 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557458093697 LUMO = 0.129897525527103 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073837e-01 7.58701257e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115520e+00 8.27731107e+00 9.21806297e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115520e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172457] +beta-B1u nocc = 0 + mo_energy = [5.77881334e-02 1.58914355e-01 5.64675916e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008905e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881334e-02 1.58914355e-01 5.64675916e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008905e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882971964 LUMO = 0.111608688812273 + mo_energy = [-5.21693883e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019690248 Ecoul = 28.43267560620646 +cycle= 13 E= -74.818844590696 delta_E= 1.71e-13 |g|= 4.47e-09 |ddm|= 9.97e-10 + CPU time for cycle= 13 1.69 sec, wall time 0.43 sec +diis-norm(errvec)=6.31756e-09 +Linear dependence found in DIIS error vectors. +diis-c [-5.34517541e-16 -2.89366640e-02 2.36550553e-01 2.62253505e-01 + 2.63322947e-01 2.63715508e-01 1.95504228e-06 -1.19145125e-04 + 3.21134111e-03] +alpha HOMO (B3u) = -0.611629211115285 LUMO (B1u) = 0.1042231763481 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621417145 LUMO = 0.121017468291135 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329906e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838054e+00 9.14200139e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069560473066 LUMO = 0.1042231763481 + mo_energy = [-7.11069560e-01 1.04223176e-01 4.69654662e-01 9.57849719e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897409e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069560473072 LUMO = 0.104223176348143 + mo_energy = [-7.11069560e-01 1.04223176e-01 4.69654662e-01 9.57849719e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897409e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629211115285 LUMO = 0.109673676987841 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557458058943 LUMO = 0.129897525558346 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701257e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806297e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881334e-02 1.58914355e-01 5.64675916e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008905e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881334e-02 1.58914355e-01 5.64675916e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008905e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.52169388267655 LUMO = 0.111608688811613 + mo_energy = [-5.21693883e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019672946 Ecoul = 28.432675606033342 +cycle= 14 E= -74.8188445906961 delta_E= -9.95e-14 |g|= 3.63e-09 |ddm|= 6.95e-10 + CPU time for cycle= 14 1.69 sec, wall time 0.42 sec +diis-norm(errvec)=5.12887e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.11224724e-16 -2.31611175e-02 1.86882799e-01 2.07690245e-01 + 2.08486508e-01 2.08764684e-01 2.08876984e-01 -8.83555600e-05 + 2.54825331e-03] +alpha HOMO (B3u) = -0.611629211065062 LUMO (B2u) = 0.104223176359205 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621388847 LUMO = 0.12101746830832 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329906e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838054e+00 9.14200139e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069560135627 LUMO = 0.104223176359228 + mo_energy = [-7.11069560e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069560135637 LUMO = 0.104223176359205 + mo_energy = [-7.11069560e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629211065062 LUMO = 0.109673676976452 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557458032004 LUMO = 0.129897525576461 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806297e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881335e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008905e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881335e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591536e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008905e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882355924 LUMO = 0.11160868881077 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019602292 Ecoul = 28.432675605326832 +cycle= 15 E= -74.8188445906961 delta_E= 2.84e-14 |g|= 3.04e-09 |ddm|= 3.24e-10 + CPU time for cycle= 15 1.69 sec, wall time 0.42 sec +diis-norm(errvec)=4.29466e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.13339803e-15 -1.56822927e-02 1.56972785e-01 1.71052371e-01 + 1.71427991e-01 1.71571045e-01 1.71632332e-01 1.71670759e-01 + 1.35501067e-03] +alpha HOMO (B3u) = -0.611629208657198 LUMO (B2u) = 0.104223176360727 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621292355 LUMO = 0.121017468274541 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329906e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069559739395 LUMO = 0.104223176360742 + mo_energy = [-7.11069560e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069559739387 LUMO = 0.104223176360727 + mo_energy = [-7.11069560e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629208657198 LUMO = 0.109673677029009 + mo_energy = [-6.11629209e-01 1.09673677e-01 4.92088640e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557458039187 LUMO = 0.129897525673579 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881336e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881336e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693883748807 LUMO = 0.111608688766002 + mo_energy = [-5.21693884e-01 1.11608689e-01 5.05039936e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.251520195212 Ecoul = 28.43267560451587 +cycle= 16 E= -74.8188445906961 delta_E= -4.26e-14 |g|= 3.31e-09 |ddm|= 5.34e-09 + CPU time for cycle= 16 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=4.68415e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.65758784e-16 -6.27291411e-03 1.38364329e-01 1.44547788e-01 + 1.44627526e-01 1.44664827e-01 1.44675488e-01 1.44684645e-01 + 1.44708312e-01] +alpha HOMO (B3u) = -0.611629209891337 LUMO (B2u) = 0.104223176392144 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621271474 LUMO = 0.121017468377792 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847144e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069559370062 LUMO = 0.104223176392159 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069559370117 LUMO = 0.104223176392144 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629209891337 LUMO = 0.109673676987025 + mo_energy = [-6.11629210e-01 1.09673677e-01 4.92088640e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457996284 LUMO = 0.129897525693229 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693883306654 LUMO = 0.111608688763169 + mo_energy = [-5.21693883e-01 1.11608689e-01 5.05039936e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019474248 Ecoul = 28.432675604046405 +cycle= 17 E= -74.8188445906961 delta_E= 5.68e-14 |g|= 3.31e-09 |ddm|= 4.04e-09 + CPU time for cycle= 17 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=4.67652e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 2.82317860e-16 1.51216639e-01 -3.71164736e-02 1.36338660e-01 + 1.45535810e-01 1.49088744e-01 1.50820064e-01 1.51961014e-01 + 1.52155543e-01] +alpha HOMO (B3u) = -0.61162921000789 LUMO (B1u) = 0.104223176419163 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621227113 LUMO = 0.121017468355569 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903025e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903025e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558389203 LUMO = 0.104223176419163 + mo_energy = [-7.11069558e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558389166 LUMO = 0.104223176419182 + mo_energy = [-7.11069558e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.61162921000789 LUMO = 0.109673676931097 + mo_energy = [-6.11629210e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789358e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457957419 LUMO = 0.12989752571308 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881338e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881338e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882332181 LUMO = 0.111608688753827 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2515201939219 Ecoul = 28.432675603225825 +cycle= 18 E= -74.8188445906961 delta_E= 0 |g|= 9.01e-10 |ddm|= 1.27e-09 + CPU time for cycle= 18 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.27398e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.91945375e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210206662 LUMO (B1u) = 0.104223176401222 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4183162125771 LUMO = 0.121017468379164 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558966781 LUMO = 0.104223176401222 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.71106955896673 LUMO = 0.104223176401238 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210206662 LUMO = 0.109673676953865 + mo_energy = [-6.11629210e-01 1.09673677e-01 4.92088640e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789358e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457969643 LUMO = 0.129897525658957 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882074293 LUMO = 0.111608688781004 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019399793 Ecoul = 28.43267560330188 +cycle= 19 E= -74.818844590696 delta_E= 2.84e-14 |g|= 1.14e-09 |ddm|= 1.23e-09 + CPU time for cycle= 19 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.61486e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.6116292103405 LUMO (B2u) = 0.104223176404956 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621260882 LUMO = 0.121017468380136 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558970026 LUMO = 0.104223176404976 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558970059 LUMO = 0.104223176404956 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.6116292103405 LUMO = 0.109673676945059 + mo_energy = [-6.11629210e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789358e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457974561 LUMO = 0.129897525664309 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882140178 LUMO = 0.111608688774395 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019446577 Ecoul = 28.432675603769738 +cycle= 20 E= -74.818844590696 delta_E= 1.42e-14 |g|= 8.42e-10 |ddm|= 2.04e-10 + CPU time for cycle= 20 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.19016e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210392092 LUMO (B1u) = 0.104223176407241 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621261598 LUMO = 0.121017468379898 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558967121 LUMO = 0.104223176407241 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558967154 LUMO = 0.104223176407297 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210392092 LUMO = 0.109673676940605 + mo_energy = [-6.11629210e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457979232 LUMO = 0.129897525668199 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882211561 LUMO = 0.111608688769514 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019473651 Ecoul = 28.432675604040526 +cycle= 21 E= -74.818844590696 delta_E= 4.26e-14 |g|= 6.72e-10 |ddm|= 2.04e-10 + CPU time for cycle= 21 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=9.50631e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210417557 LUMO (B1u) = 0.104223176409069 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621261145 LUMO = 0.121017468380137 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558956891 LUMO = 0.104223176409069 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558956898 LUMO = 0.10422317640908 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210417557 LUMO = 0.109673676937689 + mo_energy = [-6.11629210e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457982471 LUMO = 0.129897525671359 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882264546 LUMO = 0.111608688765721 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019490656 Ecoul = 28.432675604210594 +cycle= 22 E= -74.818844590696 delta_E= 2.84e-14 |g|= 5.54e-10 |ddm|= 1.64e-10 + CPU time for cycle= 22 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=7.83899e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210430369 LUMO (B2u) = 0.104223176410814 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4183162125997 LUMO = 0.121017468379774 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.7110695589414 LUMO = 0.104223176410841 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558941394 LUMO = 0.104223176410814 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210430369 LUMO = 0.109673676935263 + mo_energy = [-6.11629210e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457986308 LUMO = 0.12989752567377 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882324109 LUMO = 0.111608688761948 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019504723 Ecoul = 28.432675604351257 +cycle= 23 E= -74.818844590696 delta_E= -1.42e-14 |g|= 4.61e-10 |ddm|= 1.8e-10 + CPU time for cycle= 23 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=6.51536e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210423865 LUMO (B2u) = 0.104223176412461 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621257766 LUMO = 0.121017468379762 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558919521 LUMO = 0.104223176412508 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558919493 LUMO = 0.104223176412461 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210423865 LUMO = 0.109673676933412 + mo_energy = [-6.11629210e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457989543 LUMO = 0.129897525676675 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882383995 LUMO = 0.111608688758202 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019515227 Ecoul = 28.432675604456264 +cycle= 24 E= -74.818844590696 delta_E= -2.84e-14 |g|= 3.93e-10 |ddm|= 1.88e-10 + CPU time for cycle= 24 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=5.55615e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162921054284 LUMO (B2u) = 0.104223176414439 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621258674 LUMO = 0.121017468383803 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558894024 LUMO = 0.104223176414473 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558894029 LUMO = 0.104223176414439 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.61162921054284 LUMO = 0.109673676928726 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457987684 LUMO = 0.129897525675256 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882311942 LUMO = 0.111608688758567 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019516858 Ecoul = 28.432675604472543 +cycle= 25 E= -74.818844590696 delta_E= -4.26e-14 |g|= 2.84e-10 |ddm|= 2.67e-10 + CPU time for cycle= 25 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=4.01122e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210579783 LUMO (B2u) = 0.104223176415134 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621258766 LUMO = 0.121017468383783 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558878524 LUMO = 0.104223176415197 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558878519 LUMO = 0.104223176415134 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210579783 LUMO = 0.109673676926638 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457987366 LUMO = 0.129897525674332 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881336e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881336e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882267917 LUMO = 0.111608688758707 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019517296 Ecoul = 28.432675604476984 +cycle= 26 E= -74.818844590696 delta_E= 7.11e-14 |g|= 1.9e-10 |ddm|= 4.98e-11 + CPU time for cycle= 26 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=2.6838e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210581384 LUMO (B2u) = 0.104223176415307 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621257651 LUMO = 0.121017468386304 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558873731 LUMO = 0.104223176415315 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558873753 LUMO = 0.104223176415307 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210581384 LUMO = 0.109673676926888 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457985508 LUMO = 0.129897525673652 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478048e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882233235 LUMO = 0.111608688759685 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2515201951228 Ecoul = 28.43267560442685 +cycle= 27 E= -74.8188445906959 delta_E= 2.84e-14 |g|= 1.76e-10 |ddm|= 5.61e-11 + CPU time for cycle= 27 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=2.48979e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210578875 LUMO (B2u) = 0.104223176416244 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621255678 LUMO = 0.121017468387389 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558850014 LUMO = 0.104223176416249 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558850013 LUMO = 0.104223176416244 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210578875 LUMO = 0.10967367692605 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984638 LUMO = 0.129897525675381 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882229984 LUMO = 0.111608688758859 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2515201951057 Ecoul = 28.43267560440971 +cycle= 28 E= -74.818844590696 delta_E= -4.26e-14 |g|= 1.41e-10 |ddm|= 3.38e-11 + CPU time for cycle= 28 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.98681e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210578692 LUMO (B2u) = 0.104223176416913 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621254411 LUMO = 0.121017468388127 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558833689 LUMO = 0.104223176416914 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558833661 LUMO = 0.104223176416913 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210578692 LUMO = 0.109673676925361 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984362 LUMO = 0.129897525676363 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882230116 LUMO = 0.111608688758186 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019509801 Ecoul = 28.432675604401965 +cycle= 29 E= -74.818844590696 delta_E= -5.68e-14 |g|= 1.15e-10 |ddm|= 2.91e-11 + CPU time for cycle= 29 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.61974e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162921058182 LUMO (B1u) = 0.104223176417448 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621253551 LUMO = 0.121017468388767 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558821981 LUMO = 0.104223176417448 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558821942 LUMO = 0.10422317641745 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.61162921058182 LUMO = 0.109673676924765 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984312 LUMO = 0.129897525676683 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882230028 LUMO = 0.111608688757687 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019509656 Ecoul = 28.432675604400565 +cycle= 30 E= -74.818844590696 delta_E= 5.68e-14 |g|= 9.38e-11 |ddm|= 2.04e-11 + CPU time for cycle= 30 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.32632e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162921058754 LUMO (B1u) = 0.104223176417819 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4183162125305 LUMO = 0.121017468388943 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558813409 LUMO = 0.104223176417819 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558813416 LUMO = 0.10422317641782 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.61162921058754 LUMO = 0.109673676924294 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984314 LUMO = 0.129897525677332 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882228908 LUMO = 0.111608688757353 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019509643 Ecoul = 28.432675604400437 +cycle= 31 E= -74.818844590696 delta_E= 0 |g|= 7.61e-11 |ddm|= 1.26e-11 + CPU time for cycle= 31 1.67 sec, wall time 0.42 sec +diis-norm(errvec)=1.07723e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210596389 LUMO (B1u) = 0.104223176418127 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252866 LUMO = 0.121017468389267 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558807996 LUMO = 0.104223176418127 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.71106955880795 LUMO = 0.104223176418132 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210596389 LUMO = 0.109673676923749 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984365 LUMO = 0.129897525677278 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.52169388222563 LUMO = 0.111608688757117 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019509994 Ecoul = 28.43267560440394 +cycle= 32 E= -74.818844590696 delta_E= -1.42e-14 |g|= 6.11e-11 |ddm|= 1.62e-11 + CPU time for cycle= 32 1.69 sec, wall time 0.42 sec +diis-norm(errvec)=8.63323e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210608613 LUMO (B1u) = 0.104223176418304 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252973 LUMO = 0.121017468389457 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558805293 LUMO = 0.104223176418304 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558805306 LUMO = 0.104223176418327 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210608613 LUMO = 0.109673676923286 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984317 LUMO = 0.129897525677366 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882219084 LUMO = 0.111608688757024 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019510313 Ecoul = 28.43267560440718 +cycle= 33 E= -74.8188445906959 delta_E= 5.68e-14 |g|= 4.78e-11 |ddm|= 2.32e-11 + CPU time for cycle= 33 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=6.75855e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210614455 LUMO (B2u) = 0.104223176418424 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621253003 LUMO = 0.12101746838958 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558803639 LUMO = 0.10422317641845 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558803625 LUMO = 0.104223176418424 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210614455 LUMO = 0.109673676923045 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984426 LUMO = 0.129897525677215 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882217146 LUMO = 0.111608688756946 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019510702 Ecoul = 28.432675604411067 +cycle= 34 E= -74.818844590696 delta_E= -1.42e-14 |g|= 3.96e-11 |ddm|= 8.19e-12 + CPU time for cycle= 34 1.67 sec, wall time 0.42 sec +diis-norm(errvec)=5.60185e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210618337 LUMO (B2u) = 0.104223176418528 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252962 LUMO = 0.121017468389804 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558802269 LUMO = 0.104223176418532 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558802246 LUMO = 0.104223176418528 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210618337 LUMO = 0.109673676922844 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984555 LUMO = 0.129897525677017 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882217161 LUMO = 0.111608688756834 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511145 Ecoul = 28.432675604415486 +cycle= 35 E= -74.818844590696 delta_E= 0 |g|= 3.37e-11 |ddm|= 6.82e-12 + CPU time for cycle= 35 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=4.75389e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210620882 LUMO (B2u) = 0.104223176418652 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4183162125286 LUMO = 0.121017468389842 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558799686 LUMO = 0.104223176418707 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558799671 LUMO = 0.104223176418652 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210620882 LUMO = 0.109673676922675 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984659 LUMO = 0.12989752567723 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882218202 LUMO = 0.111608688756712 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511441 Ecoul = 28.432675604418385 +cycle= 36 E= -74.818844590696 delta_E= -5.68e-14 |g|= 2.77e-11 |ddm|= 6.76e-12 + CPU time for cycle= 36 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=3.9098e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210623126 LUMO (B2u) = 0.104223176418746 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252795 LUMO = 0.121017468389832 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558797477 LUMO = 0.104223176418817 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558797475 LUMO = 0.104223176418746 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210623126 LUMO = 0.109673676922504 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984696 LUMO = 0.129897525676998 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882218579 LUMO = 0.111608688756553 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511543 Ecoul = 28.432675604419487 +cycle= 37 E= -74.8188445906959 delta_E= 7.11e-14 |g|= 2.32e-11 |ddm|= 4.56e-12 + CPU time for cycle= 37 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=3.26588e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210625303 LUMO (B1u) = 0.104223176418884 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252696 LUMO = 0.12101746839007 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558795604 LUMO = 0.104223176418884 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558795617 LUMO = 0.104223176418906 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210625303 LUMO = 0.109673676922363 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984737 LUMO = 0.129897525677099 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882218278 LUMO = 0.111608688756467 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511691 Ecoul = 28.4326756044209 +cycle= 38 E= -74.818844590696 delta_E= -7.11e-14 |g|= 1.9e-11 |ddm|= 4.99e-12 + CPU time for cycle= 38 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=2.68052e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210627361 LUMO (B1u) = 0.10422317641898 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252685 LUMO = 0.121017468390036 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558794069 LUMO = 0.10422317641898 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558794057 LUMO = 0.104223176418985 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210627361 LUMO = 0.109673676922273 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984746 LUMO = 0.129897525677138 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.52169388221767 LUMO = 0.111608688756432 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511671 Ecoul = 28.432675604420687 +cycle= 39 E= -74.818844590696 delta_E= 0 |g|= 1.57e-11 |ddm|= 4.6e-12 + CPU time for cycle= 39 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=2.20287e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.6116292106292 LUMO (B1u) = 0.104223176418994 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252607 LUMO = 0.121017468390027 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558792869 LUMO = 0.104223176418994 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558792833 LUMO = 0.104223176419008 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.6116292106292 LUMO = 0.109673676922179 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984781 LUMO = 0.129897525677178 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216931 LUMO = 0.111608688756366 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511582 Ecoul = 28.432675604419845 +cycle= 40 E= -74.818844590696 delta_E= 4.26e-14 |g|= 1.35e-11 |ddm|= 4.12e-12 + CPU time for cycle= 40 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.92626e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210630699 LUMO (B2u) = 0.104223176419027 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252552 LUMO = 0.121017468390138 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.71106955879179 LUMO = 0.104223176419061 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558791844 LUMO = 0.104223176419027 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210630699 LUMO = 0.10967367692207 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984719 LUMO = 0.129897525677131 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.5216938822163 LUMO = 0.111608688756387 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511452 Ecoul = 28.432675604418534 +cycle= 41 E= -74.818844590696 delta_E= -1.42e-14 |g|= 1.08e-11 |ddm|= 3.07e-12 + CPU time for cycle= 41 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.54939e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210631575 LUMO (B2u) = 0.104223176419084 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252532 LUMO = 0.121017468390303 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558791013 LUMO = 0.104223176419089 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558790991 LUMO = 0.104223176419084 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210631575 LUMO = 0.109673676922001 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984767 LUMO = 0.129897525677266 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.52169388221618 LUMO = 0.111608688756302 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511529 Ecoul = 28.43267560441931 +cycle= 42 E= -74.818844590696 delta_E= 0 |g|= 9.27e-12 |ddm|= 6.03e-12 + CPU time for cycle= 42 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.31125e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210632329 LUMO (B2u) = 0.104223176419076 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252536 LUMO = 0.12101746839021 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558790251 LUMO = 0.104223176419141 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558790248 LUMO = 0.104223176419076 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210632329 LUMO = 0.109673676921991 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984764 LUMO = 0.129897525677337 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216168 LUMO = 0.111608688756301 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511575 Ecoul = 28.432675604419813 +cycle= 43 E= -74.8188445906959 delta_E= 5.68e-14 |g|= 7.77e-12 |ddm|= 2.93e-12 + CPU time for cycle= 43 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.11318e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210633021 LUMO (B2u) = 0.104223176419149 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252511 LUMO = 0.121017468390252 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558789576 LUMO = 0.104223176419157 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558789583 LUMO = 0.104223176419149 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210633021 LUMO = 0.109673676921928 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984752 LUMO = 0.129897525677444 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216214 LUMO = 0.111608688756221 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2515201951149 Ecoul = 28.432675604418918 +cycle= 44 E= -74.818844590696 delta_E= -5.68e-14 |g|= 6.91e-12 |ddm|= 5.53e-12 + CPU time for cycle= 44 1.69 sec, wall time 0.43 sec +diis-norm(errvec)=9.78015e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210633692 LUMO (B1u) = 0.104223176419184 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252446 LUMO = 0.121017468390162 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.71106955878914 LUMO = 0.104223176419184 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558789137 LUMO = 0.104223176419217 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210633692 LUMO = 0.109673676921897 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984797 LUMO = 0.12989752567726 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216199 LUMO = 0.111608688756247 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511526 Ecoul = 28.432675604419313 +cycle= 45 E= -74.8188445906959 delta_E= 4.26e-14 |g|= 6.12e-12 |ddm|= 2.69e-12 + CPU time for cycle= 45 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=8.71039e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210634308 LUMO (B2u) = 0.104223176419218 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252455 LUMO = 0.121017468390091 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558788733 LUMO = 0.104223176419223 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558788715 LUMO = 0.104223176419218 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210634308 LUMO = 0.109673676921865 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984785 LUMO = 0.129897525677231 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216177 LUMO = 0.111608688756235 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511572 Ecoul = 28.432675604419792 +cycle= 46 E= -74.8188445906959 delta_E= 1.42e-14 |g|= 6.07e-12 |ddm|= 2.66e-12 + CPU time for cycle= 46 1.67 sec, wall time 0.42 sec +diis-norm(errvec)=8.07097e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210634788 LUMO (B2u) = 0.104223176419228 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252444 LUMO = 0.121017468390162 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558788428 LUMO = 0.104223176419247 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558788395 LUMO = 0.104223176419228 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210634788 LUMO = 0.10967367692184 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984849 LUMO = 0.129897525677328 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216109 LUMO = 0.111608688756215 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511506 Ecoul = 28.43267560441909 +cycle= 47 E= -74.818844590696 delta_E= -4.26e-14 |g|= 4.44e-12 |ddm|= 4.71e-12 + CPU time for cycle= 47 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=6.94591e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210635222 LUMO (B2u) = 0.104223176419247 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4183162125249 LUMO = 0.12101746839008 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558788148 LUMO = 0.104223176419249 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.71106955878817 LUMO = 0.104223176419247 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210635222 LUMO = 0.109673676921789 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984838 LUMO = 0.129897525677306 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216063 LUMO = 0.111608688756127 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511516 Ecoul = 28.432675604419202 +cycle= 48 E= -74.818844590696 delta_E= 1.42e-14 |g|= 5.09e-12 |ddm|= 2.63e-12 + CPU time for cycle= 48 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=7.14202e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210635565 LUMO (B1u) = 0.104223176419257 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4183162125245 LUMO = 0.121017468390313 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558787919 LUMO = 0.104223176419257 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558787963 LUMO = 0.104223176419288 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210635565 LUMO = 0.109673676921798 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984855 LUMO = 0.129897525677228 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216113 LUMO = 0.111608688756134 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511594 Ecoul = 28.432675604420037 +cycle= 49 E= -74.8188445906959 delta_E= 5.68e-14 |g|= 3.64e-12 |ddm|= 1.7e-12 + CPU time for cycle= 49 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=5.01262e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210635856 LUMO (B2u) = 0.104223176419267 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252409 LUMO = 0.121017468390074 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558787767 LUMO = 0.10422317641928 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558787716 LUMO = 0.104223176419267 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210635856 LUMO = 0.109673676921799 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984873 LUMO = 0.129897525677153 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216108 LUMO = 0.11160868875613 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511562 Ecoul = 28.43267560441967 +cycle= 50 E= -74.8188445906959 delta_E= -4.26e-14 |g|= 3.67e-12 |ddm|= 5.52e-12 + CPU time for cycle= 50 1.69 sec, wall time 0.42 sec +diis-norm(errvec)=3.74476e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210636039 LUMO (B2u) = 0.104223176419207 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252456 LUMO = 0.121017468390257 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558787568 LUMO = 0.104223176419246 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558787552 LUMO = 0.104223176419207 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210636039 LUMO = 0.109673676921774 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984897 LUMO = 0.129897525677414 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216072 LUMO = 0.111608688756182 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511535 Ecoul = 28.432675604419394 +cycle= 51 E= -74.818844590696 delta_E= -1.42e-14 |g|= 4.24e-12 |ddm|= 5.11e-12 + CPU time for cycle= 51 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=7.53851e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210636195 LUMO (B2u) = 0.104223176419244 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252416 LUMO = 0.121017468390272 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558787413 LUMO = 0.104223176419272 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558787431 LUMO = 0.104223176419244 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210636195 LUMO = 0.109673676921779 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984852 LUMO = 0.129897525677322 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216149 LUMO = 0.111608688756155 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511575 Ecoul = 28.43267560441977 +cycle= 52 E= -74.818844590696 delta_E= -1.42e-14 |g|= 2.26e-12 |ddm|= 2.56e-12 + CPU time for cycle= 52 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=3.29888e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210636373 LUMO (B1u) = 0.104223176419285 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252419 LUMO = 0.121017468390218 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.71106955878727 LUMO = 0.104223176419285 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558787295 LUMO = 0.104223176419298 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210636373 LUMO = 0.109673676921738 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.0755745798487 LUMO = 0.129897525677287 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216137 LUMO = 0.111608688756185 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511606 Ecoul = 28.432675604420062 +cycle= 53 E= -74.818844590696 delta_E= -1.42e-14 |g|= 3.99e-12 |ddm|= 2.53e-12 + CPU time for cycle= 53 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=4.48262e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210636521 LUMO (B2u) = 0.104223176419275 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252423 LUMO = 0.121017468390222 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558787201 LUMO = 0.104223176419299 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558787199 LUMO = 0.104223176419275 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210636521 LUMO = 0.109673676921743 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.0755745798491 LUMO = 0.129897525677478 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216175 LUMO = 0.111608688756174 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2515201951157 Ecoul = 28.432675604419664 +cycle= 54 E= -74.818844590696 delta_E= -5.68e-14 |g|= 1.8e-12 |ddm|= 1.25e-12 + CPU time for cycle= 54 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=4.16847e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210636634 LUMO (B1u) = 0.104223176419301 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252383 LUMO = 0.121017468390247 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558787116 LUMO = 0.104223176419301 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558787083 LUMO = 0.104223176419307 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210636634 LUMO = 0.109673676921748 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984885 LUMO = 0.129897525677051 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216117 LUMO = 0.111608688756131 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511563 Ecoul = 28.432675604419586 +cycle= 55 E= -74.818844590696 delta_E= 0 |g|= 3.21e-12 |ddm|= 2.65e-12 + CPU time for cycle= 55 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=4.58098e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210636681 LUMO (B2u) = 0.104223176419274 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4183162125239 LUMO = 0.121017468390113 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558787016 LUMO = 0.104223176419293 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558786993 LUMO = 0.104223176419274 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210636681 LUMO = 0.109673676921757 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984885 LUMO = 0.129897525677375 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216158 LUMO = 0.111608688756112 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511536 Ecoul = 28.432675604419394 +cycle= 56 E= -74.818844590696 delta_E= 8.53e-14 |g|= 2.59e-12 |ddm|= 4.11e-12 + CPU time for cycle= 56 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=1.99183e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210636801 LUMO (B1u) = 0.104223176419288 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4183162125241 LUMO = 0.121017468390258 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558786937 LUMO = 0.104223176419288 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558786956 LUMO = 0.104223176419299 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210636801 LUMO = 0.109673676921754 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984896 LUMO = 0.129897525677273 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216154 LUMO = 0.111608688756166 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511549 Ecoul = 28.432675604419515 +cycle= 57 E= -74.818844590696 delta_E= -1.42e-14 |g|= 1.7e-12 |ddm|= 2.21e-12 + CPU time for cycle= 57 1.68 sec, wall time 0.42 sec +diis-norm(errvec)=2.75459e-12 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611629210636852 LUMO (B2u) = 0.104223176419259 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252447 LUMO = 0.121017468390507 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558786921 LUMO = 0.104223176419324 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558786953 LUMO = 0.104223176419259 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210636852 LUMO = 0.10967367692175 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984898 LUMO = 0.129897525677302 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216178 LUMO = 0.111608688756141 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511549 Ecoul = 28.43267560441954 +cycle= 58 E= -74.8188445906959 delta_E= 2.84e-14 |g|= 3.38e-12 |ddm|= 4.75e-13 + CPU time for cycle= 58 1.68 sec, wall time 0.42 sec +alpha HOMO (B3u) = -0.611629210637085 LUMO (B2u) = 0.104223176419295 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41831621252369 LUMO = 0.12101746839017 + mo_energy = [-2.07075486e+01 -1.41831621e+00 1.21017468e-01 3.91733710e-01 + 4.04042722e-01 7.17329907e-01 1.20833226e+00 1.24889068e+00 + 2.57314734e+00 2.59929198e+00 2.60821901e+00 2.76513971e+00 + 3.14719001e+00 3.21731555e+00 6.97600718e+00 7.02929457e+00 + 7.04735365e+00 8.12454909e+00 8.20838055e+00 9.14200140e+00 + 1.89377497e+01 1.90107681e+01 1.90353258e+01 2.14424391e+01 + 2.15217635e+01 2.80561649e+01 6.08291912e+01 6.08871181e+01 + 8.07940399e+01 1.81021153e+02 1.81053988e+02 2.18579330e+02 + 2.45615403e+02 2.45644892e+02 2.45654730e+02 5.56370878e+02 + 5.56385394e+02 5.82134154e+02 2.06763164e+03] +alpha-B1g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B2g nocc = 0 + mo_energy = [4.00847145e-01 1.23818795e+00 2.58828906e+00 2.60597643e+00 + 3.19903024e+00 7.00693775e+00 7.04282368e+00 8.18698618e+00 + 1.89802265e+01 1.90291758e+01 2.15017522e+01 6.08725946e+01 + 1.81045770e+02 2.45632601e+02 2.45652270e+02 5.56381764e+02] +alpha-B3g nocc = 0 + mo_energy = [3.91733710e-01 1.20833226e+00 2.57314734e+00 2.59929198e+00 + 3.14719001e+00 6.97600718e+00 7.02929457e+00 8.12454909e+00 + 1.89377497e+01 1.90107681e+01 2.14424391e+01 6.08291912e+01 + 1.81021153e+02 2.45615403e+02 2.45644892e+02 5.56370878e+02] +alpha-Au nocc = 0 + mo_energy = [ 0.96788274 2.84440313 6.13728293 6.16458244 7.31563294 + 16.13710505 16.18106823 19.00972994 71.67893575 291.3633701 ] +alpha-B1u nocc = 1 HOMO = -0.711069558786754 LUMO = 0.104223176419322 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B2u nocc = 1 HOMO = -0.711069558786794 LUMO = 0.104223176419295 + mo_energy = [-7.11069559e-01 1.04223176e-01 4.69654662e-01 9.57849720e-01 + 9.74048738e-01 1.58502865e+00 2.81726033e+00 2.86103206e+00 + 4.67897410e+00 6.11703742e+00 6.15316444e+00 6.17146340e+00 + 7.27020888e+00 7.34328575e+00 1.32063950e+01 1.61044084e+01 + 1.61626985e+01 1.61921260e+01 1.89586021e+01 1.90406401e+01 + 3.77760651e+01 7.16435603e+01 7.17002017e+01 1.07069259e+02 + 2.91347994e+02 2.91372596e+02 2.98278062e+02 8.37007361e+02] +alpha-B3u nocc = 1 HOMO = -0.611629210637085 LUMO = 0.10967367692172 + mo_energy = [-6.11629211e-01 1.09673677e-01 4.92088639e-01 9.67882737e-01 + 9.76134813e-01 1.63493966e+00 2.84440313e+00 2.86664511e+00 + 4.75068769e+00 6.13728293e+00 6.16458244e+00 6.17376214e+00 + 7.31563294e+00 7.35257963e+00 1.32832136e+01 1.61371050e+01 + 1.61810682e+01 1.61958180e+01 1.90097299e+01 1.90509849e+01 + 3.78392607e+01 7.16789357e+01 7.17072972e+01 1.07111031e+02 + 2.91363370e+02 2.91375672e+02 2.98301121e+02 8.37017698e+02] +beta-Ag nocc = 2 HOMO = -1.07557457984913 LUMO = 0.129897525677244 + mo_energy = [-2.06292674e+01 -1.07557458e+00 1.29897526e-01 4.02697849e-01 + 4.06073838e-01 7.58701258e-01 1.27697769e+00 1.28868335e+00 + 2.58805856e+00 2.60654207e+00 2.61270905e+00 2.84151984e+00 + 3.28314216e+00 3.30028611e+00 7.02647224e+00 7.05865124e+00 + 7.06937548e+00 8.27115521e+00 8.27731107e+00 9.21806298e+00 + 1.90149250e+01 1.90593688e+01 1.90742379e+01 2.15388915e+01 + 2.15696229e+01 2.81043213e+01 6.08752911e+01 6.09108789e+01 + 8.08165843e+01 1.81037250e+02 1.81062610e+02 2.18588329e+02 + 2.45631410e+02 2.45655391e+02 2.45663391e+02 5.56375337e+02 + 5.56387937e+02 5.82137390e+02 2.06763286e+03] +beta-B1g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B2g nocc = 0 + mo_energy = [4.05065911e-01 1.27925450e+00 2.59883165e+00 2.61116778e+00 + 3.28663555e+00 7.04524052e+00 7.06669503e+00 8.27569733e+00 + 1.90408202e+01 1.90705182e+01 2.15618812e+01 6.09019566e+01 + 1.81056263e+02 2.45645396e+02 2.45661391e+02 5.56384786e+02] +beta-B3g nocc = 0 + mo_energy = [4.02697849e-01 1.28868335e+00 2.58805856e+00 2.60654207e+00 + 3.30028611e+00 7.02647224e+00 7.05865124e+00 8.27115521e+00 + 1.90149250e+01 1.90593688e+01 2.15388915e+01 6.08752911e+01 + 1.81037250e+02 2.45631410e+02 2.45655391e+02 5.56375337e+02] +beta-Au nocc = 0 + mo_energy = [ 0.97249595 2.8767877 6.15567482 6.17604879 7.38455474 + 16.17836241 16.20966371 19.08088475 71.7144599 291.37172458] +beta-B1u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B2u nocc = 0 + mo_energy = [5.77881337e-02 1.58914356e-01 5.64675917e-01 9.65918925e-01 + 9.76480217e-01 1.71584071e+00 2.86591537e+00 2.88326454e+00 + 4.80634252e+00 6.14048070e+00 6.16754359e+00 6.18116294e+00 + 7.36747207e+00 7.39478049e+00 1.33008906e+01 1.61550155e+01 + 1.61965975e+01 1.62175199e+01 1.90561285e+01 1.90957852e+01 + 3.78285341e+01 7.16916134e+01 7.17281892e+01 1.07091606e+02 + 2.91359185e+02 2.91379249e+02 2.98286052e+02 8.37009893e+02] +beta-B3u nocc = 1 HOMO = -0.521693882216226 LUMO = 0.111608688756119 + mo_energy = [-5.21693882e-01 1.11608689e-01 5.05039937e-01 9.72495947e-01 + 9.77801802e-01 1.66409576e+00 2.87678770e+00 2.88541046e+00 + 4.78814685e+00 6.15567482e+00 6.17604879e+00 6.18286949e+00 + 7.38455474e+00 7.39818540e+00 1.33170827e+01 1.61783624e+01 + 1.62096637e+01 1.62201414e+01 1.90808847e+01 1.91007599e+01 + 3.78607985e+01 7.17144599e+01 7.17327693e+01 1.07121159e+02 + 2.91371725e+02 2.91381758e+02 2.98305073e+02 8.37019101e+02] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25152019511634 Ecoul = 28.432675604420357 +Extra cycle E= -74.818844590696 delta_E= -4.26e-14 |g|= 5.72e-12 |ddm|= 4.75e-13 + CPU time for scf_cycle 129.95 sec, wall time 33.25 sec + CPU time for SCF 129.97 sec, wall time 33.26 sec +converged SCF energy = -74.818844590696 = 2.0093765 2S+1 = 3.0062445 diff --git a/O/NR/PySCF-MRCC/AE/aCV6Z/CCSDTQ/mrcc.out b/O/NR/PySCF-MRCC/AE/aCV6Z/CCSDTQ/mrcc.out new file mode 100644 index 0000000..d15e5ea --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV6Z/CCSDTQ/mrcc.out @@ -0,0 +1,435 @@ +Starting run at: Wed Jul 30 20:13:25 EDT 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Version: 25.1.1 + + ************************ 2025-07-30 20:13:26 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV6Z-MOLP +iface=cfour +uncontract=off +calc=CCSDTQ +ccprog=mrcc +mem=480GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=1 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv6z-molp + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=ccsdtq + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=480gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=1 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + ispstart= + ispend= + + ************************ 2025-07-30 20:13:27 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 53 + Number of diagrams in T^4 equations: 74 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 8.5816E+14 + Probable CPU time per iteration step (hours): 8581.64 + Required memory (Mbytes): 345851.6 + Number of intermediates: 104 + Number of intermediates to be stored: 44 + Length of intermediate file (Mbytes): 16229.4 + + ************************ 2025-07-30 20:13:28 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 4 ) calculation + + + Allocation of 491520.0 Mbytes of memory... + Number of spinorbitals: 462 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 324 + Number of 2 -fold excitations: 145092 + Number of 3 -fold excitations: 35471029 + Number of 4 -fold excitations: 4432226282 + Total number of configurations: 4467842728 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 11225.7 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 96707.4827 96707.4827 + Integer: 39952.7974 + Total: 136660.2802 136660.2802 + + + ************************ 2025-07-30 20:36:54 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 96707.5 Mbytes of memory... + Number of spinorbitals: 462 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 324 + Number of 2-fold excitations: 145092 + Number of 3-fold excitations: 35471029 + Number of 4-fold excitations: 4432226282 + Total number of determinants: 4467842728 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 11225.7 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.702486409664 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.00761931 + CPU time [min]: 3728.531 Wall time [min]: 1228.236 + + Iteration 1 CC energy: -75.06408596 Energy decrease: 0.00002047 + ====================================================================== + Norm of residual vector: 0.00242456 + CPU time [min]: 7414.660 Wall time [min]: 2404.524 + + Iteration 2 CC energy: -75.06420924 Energy decrease: 0.00012327 + ====================================================================== + Norm of residual vector: 0.00102047 + CPU time [min]: 11108.244 Wall time [min]: 3588.436 + + Iteration 3 CC energy: -75.06424944 Energy decrease: 0.00004021 + ====================================================================== + Norm of residual vector: 0.00028339 + CPU time [min]: 14767.955 Wall time [min]: 4750.781 + + Iteration 4 CC energy: -75.06425805 Energy decrease: 0.00000860 + ====================================================================== + Norm of residual vector: 0.00010684 + CPU time [min]: 18330.459 Wall time [min]: 5889.318 + + Iteration 5 CC energy: -75.06426094 Energy decrease: 0.00000289 + ====================================================================== + Norm of residual vector: 0.00004153 + CPU time [min]: 21865.530 Wall time [min]: 7024.141 + + Iteration 6 CC energy: -75.06426227 Energy decrease: 0.00000133 + ====================================================================== + Norm of residual vector: 0.00002165 + CPU time [min]: 25471.227 Wall time [min]: 8173.509 + + Iteration 7 CC energy: -75.06426290 Energy decrease: 0.00000063 + ====================================================================== + Norm of residual vector: 0.00000939 + CPU time [min]: 29266.228 Wall time [min]: 9367.240 + + Iteration 8 CC energy: -75.06426290 Energy decrease: 4.2017E-09 + ====================================================================== diff --git a/O/NR/PySCF-MRCC/AE/aCV6Z/CCSDTpQ/out.mrcc b/O/NR/PySCF-MRCC/AE/aCV6Z/CCSDTpQ/out.mrcc new file mode 100644 index 0000000..74be606 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV6Z/CCSDTpQ/out.mrcc @@ -0,0 +1,1093 @@ +Starting run at: Sun Feb 9 23:49:56 EST 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-02-09 23:49:56 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV6Z-MOLP +iface=cfour +uncontract=off +calc=CC(4)(5) +ccprog=mrcc +mem=975GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv6z-molp + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(4)(5) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=975gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-02-09 23:49:57 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 77 + Number of diagrams in T^5 equations: 8 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 9.1405E+15 + Probable CPU time per iteration step (hours): 91404.51 + Required memory (Mbytes): 8396309.0 + Number of intermediates: 119 + Number of intermediates to be stored: 52 + Length of intermediate file (Mbytes): 122675.0 + + ************************ 2025-02-09 23:49:58 ************************* + Executing xmrcc... + + ********************************************************************** + CC(4)(5) calculation + + + Allocation of 998400.0 Mbytes of memory... + Number of spinorbitals: 462 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 324 + Number of 2 -fold excitations: 145092 + Number of 3 -fold excitations: 35471029 + Number of 4 -fold excitations: 4432226282 + Total number of configurations: 4467842728 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 78485.2 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 61958933350 + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 184212687696 + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 45235821720 + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 587329008 + Number of 5 -fold excitations: 291994771774 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 430216.3257 430216.3257 + Integer: 39952.8928 + Total: 470169.2185 470169.2185 + + + ************************ 2025-02-10 03:05:13 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.0508E+10 + Probable CPU time per iteration step (hours): 0.71 + Required memory (Mbytes): 345851.6 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 5412.7 + + ************************ 2025-02-10 03:05:14 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of 998400.0 Mbytes of memory... + Number of spinorbitals: 462 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 324 + Number of 2 -fold excitations: 145092 + Total number of configurations: 145417 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 4089.2 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 244917 + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 11045478 + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 21815490 + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 2365144 + Number of 3 -fold excitations: 35471029 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 2772.8547 21896.1874 + Integer: 13.7267 + Total: 2786.5815 21909.9142 + + + ************************ 2025-02-10 03:05:16 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 21896.2 Mbytes of memory... + Number of spinorbitals: 462 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 324 + Number of 2-fold excitations: 145092 + Total number of determinants: 145417 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 4089.2 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.702486409665 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 3.45840487 + CPU time [min]: 9.328 Wall time [min]: 9.744 + + Iteration 1 CC energy: -74.99827591 Energy decrease: 0.29578950 + ====================================================================== + Norm of residual vector: 0.32447026 + CPU time [min]: 11.733 Wall time [min]: 11.773 + + Iteration 2 CC energy: -75.04226224 Energy decrease: 0.04398633 + ====================================================================== + Norm of residual vector: 0.09993953 + CPU time [min]: 14.138 Wall time [min]: 13.802 + + Iteration 3 CC energy: -75.06015264 Energy decrease: 0.01789040 + ====================================================================== + Norm of residual vector: 0.02728440 + CPU time [min]: 16.539 Wall time [min]: 16.217 + + Iteration 4 CC energy: -75.05798061 Energy decrease: 0.00217203 + ====================================================================== + Norm of residual vector: 0.00841462 + CPU time [min]: 18.937 Wall time [min]: 18.663 + + Iteration 5 CC energy: -75.05975026 Energy decrease: 0.00176966 + ====================================================================== + Norm of residual vector: 0.00330187 + CPU time [min]: 21.339 Wall time [min]: 21.060 + + Iteration 6 CC energy: -75.05925948 Energy decrease: 0.00049078 + ====================================================================== + Norm of residual vector: 0.00130307 + CPU time [min]: 23.744 Wall time [min]: 23.086 + + Iteration 7 CC energy: -75.05928801 Energy decrease: 0.00002853 + ====================================================================== + Norm of residual vector: 0.00040638 + CPU time [min]: 26.153 Wall time [min]: 25.383 + + Iteration 8 CC energy: -75.05930912 Energy decrease: 0.00002111 + ====================================================================== + Norm of residual vector: 0.00012378 + CPU time [min]: 28.559 Wall time [min]: 27.797 + + Iteration 9 CC energy: -75.05930542 Energy decrease: 0.00000370 + ====================================================================== + Norm of residual vector: 0.00002936 + CPU time [min]: 30.968 Wall time [min]: 29.828 + + Iteration 10 CC energy: -75.05930676 Energy decrease: 0.00000133 + ====================================================================== + Norm of residual vector: 0.00000739 + CPU time [min]: 33.375 Wall time [min]: 32.232 + + Iteration 11 CC energy: -75.05930675 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000224 + CPU time [min]: 35.784 Wall time [min]: 34.667 + + Iteration 12 CC energy: -75.05930674 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000065 + CPU time [min]: 38.196 Wall time [min]: 36.699 + + Iteration 13 CC energy: -75.05930676 Energy decrease: 0.00000002 + ====================================================================== + + Iteration has converged in 13 steps. + + Final results: + Total CCSD energy [au]: -75.059306760250 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 244917 + CPU time [min]: 38.500 Wall time [min]: 36.804 + ====================================================================== + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 11045478 + CPU time [min]: 41.330 Wall time [min]: 37.543 + ====================================================================== + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 21815490 + CPU time [min]: 45.831 Wall time [min]: 38.711 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 2365144 + CPU time [min]: 46.608 Wall time [min]: 38.925 + ====================================================================== + Number of 3-fold excitations: 35471029 + + + CPU time [min]: 46.609 Wall time [min]: 38.926 + + Total CCSD[T] energy [au]: -75.064064709038 + Total CCSD(T) energy [au]: -75.062712938183 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.032925 2b -> 11b + 0.013475 2b -> 15b + -0.026073 2b -> 27b + 0.010368 2b -> 31b + -0.471524 3b -> 7b + -0.152911 3b -> 16b + -0.042267 3b -> 32b + 0.017437 2a -> 15a + -0.010378 2a -> 27a + 0.021880 2a -> 31a + 0.020959 3a -> 7a + 0.013278 3a -> 23a + 0.010240 3a -> 48a + -0.028998 5a -> 9a + -0.027769 5a -> 18a + 0.014138 5a -> 25a + -0.011444 5a -> 34a + 0.011102 5a -> 50a + -0.012342 2b 3b -> 4b 12b + -0.015189 2b 3b -> 5b 14b + -0.012483 2b 3b -> 5b 30b + -0.010119 2a 2b -> 26a 26b + -0.011731 3a 3b -> 11a 15b + -0.010294 3a 3b -> 11a 31b + -0.013196 3a 3b -> 27a 31b + -0.011780 3a 3b -> 14a 14b + -0.010105 3a 3b -> 14a 30b + -0.013230 3a 3b -> 30a 30b + -0.011758 3a 3b -> 12a 12b + -0.010350 3a 3b -> 12a 28b + -0.013233 3a 3b -> 28a 28b + -0.023460 3a 3b -> 7a 7b + -0.024712 3a 3b -> 16a 7b + -0.010290 3a 3b -> 32a 7b + -0.026727 3a 3b -> 7a 16b + -0.033342 3a 3b -> 16a 16b + -0.017991 3a 3b -> 32a 16b + -0.012031 3a 3b -> 7a 32b + -0.018868 3a 3b -> 16a 32b + -0.016069 3a 3b -> 32a 32b + 0.011627 2a 2b -> 9a 5b + 0.011933 2a 2b -> 18a 5b + 0.016998 5a 3b -> 7a 5b + 0.011154 5a 3b -> 16a 5b + -0.016148 5a 3b -> 9a 7b + -0.018808 5a 3b -> 18a 7b + -0.017895 5a 3b -> 9a 16b + -0.024231 5a 3b -> 18a 16b + -0.014039 5a 3b -> 34a 16b + -0.013630 5a 3b -> 18a 32b + -0.011588 5a 3b -> 34a 32b + 0.012518 4a 3b -> 7a 4b + -0.010236 4a 3b -> 7a 8b + -0.016288 4a 3b -> 8a 7b + -0.018463 4a 3b -> 17a 7b + -0.018196 4a 3b -> 8a 16b + -0.023954 4a 3b -> 17a 16b + -0.013758 4a 3b -> 33a 16b + -0.013590 4a 3b -> 17a 32b + -0.011458 4a 3b -> 33a 32b + -0.013528 2a 3b -> 10a 7b + -0.010095 2a 3b -> 6a 16b + -0.018138 2a 3b -> 10a 16b + -0.015877 2a 3b -> 26a 16b + -0.010243 2a 3b -> 10a 32b + -0.011995 2a 3b -> 26a 32b + -0.012813 2a 3b -> 30a 5b + -0.021394 3a 2b -> 14a 5b + -0.023455 3a 2b -> 30a 5b + -0.010477 3a 2b -> 54a 5b + -0.010120 2a 3b -> 28a 4b + -0.017729 3a 2b -> 12a 4b + -0.018337 3a 2b -> 28a 4b + 0.011832 3a 2b -> 12a 8b + 0.013643 3a 2b -> 28a 8b + 0.010315 3a 2b -> 7a 10b + 0.013920 3a 2b -> 16a 10b + -0.012432 3a 2b -> 16a 26b + -0.010038 3a 2b -> 32a 26b + 0.017954 4a 2b -> 11a 4b + 0.011004 4a 2b -> 15a 4b + 0.018417 4a 2b -> 27a 4b + 0.011347 4a 2b -> 31a 4b + -0.012073 4a 2b -> 11a 8b + -0.013687 4a 2b -> 27a 8b + -0.022075 4a 2b -> 13a 5b + -0.024176 4a 2b -> 29a 5b + -0.010703 4a 2b -> 53a 5b + 0.013719 4a 2b -> 17a 10b + -0.012297 4a 2b -> 17a 26b + -0.010081 4a 2b -> 33a 26b + 0.014161 5a 2b -> 10a 5b + -0.024674 5a 2b -> 15a 5b + -0.027570 5a 2b -> 31a 5b + -0.012397 5a 2b -> 55a 5b + -0.018173 5a 2b -> 13a 4b + -0.019064 5a 2b -> 29a 4b + 0.012185 5a 2b -> 13a 8b + 0.014142 5a 2b -> 29a 8b + 0.013886 5a 2b -> 18a 10b + -0.012468 5a 2b -> 18a 26b + -0.010189 5a 2b -> 34a 26b + -0.010273 4a 5a -> 8a 18a + -0.014451 4a 5a -> 17a 18a + -0.010423 4a 5a -> 29a 31a + -0.010825 3a 5a -> 7a 18a + -0.014148 3a 5a -> 16a 18a + -0.010506 3a 5a -> 30a 31a + -0.010379 3a 4a -> 11a 12a + -0.010643 3a 4a -> 7a 17a + -0.013991 3a 4a -> 16a 17a + -0.012181 3a 4a -> 27a 28a + + ************************ 2025-02-10 03:44:14 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 4.2893E+13 + Probable CPU time per iteration step (hours): 428.93 + Required memory (Mbytes): 345851.6 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 5642.0 + + ************************ 2025-02-10 03:44:15 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 998400.0 Mbytes of memory... + Number of spinorbitals: 462 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 324 + Number of 2 -fold excitations: 145092 + Number of 3 -fold excitations: 35471029 + Total number of configurations: 35616446 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 4261.4 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 275519578 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 2468398626 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 1622241600 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 66066478 + Number of 4 -fold excitations: 4432226282 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 10202.6625 21725.5423 + Integer: 959.5620 + Total: 11162.2245 22685.1043 + + + ************************ 2025-02-10 03:45:26 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 21725.5 Mbytes of memory... + Number of spinorbitals: 462 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 324 + Number of 2-fold excitations: 145092 + Number of 3-fold excitations: 35471029 + Total number of determinants: 35616446 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 4261.4 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.702486409665 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.31994496 + CPU time [min]: 26.771 Wall time [min]: 15.681 + + Iteration 1 CC energy: -75.05930675 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.04036027 + CPU time [min]: 44.661 Wall time [min]: 23.139 + + Iteration 2 CC energy: -75.06315718 Energy decrease: 0.00385043 + ====================================================================== + Norm of residual vector: 0.01418673 + CPU time [min]: 62.369 Wall time [min]: 30.569 + + Iteration 3 CC energy: -75.06377636 Energy decrease: 0.00061918 + ====================================================================== + Norm of residual vector: 0.00405823 + CPU time [min]: 80.911 Wall time [min]: 38.689 + + Iteration 4 CC energy: -75.06400483 Energy decrease: 0.00022848 + ====================================================================== + Norm of residual vector: 0.00183541 + CPU time [min]: 99.211 Wall time [min]: 46.572 + + Iteration 5 CC energy: -75.06406586 Energy decrease: 0.00006103 + ====================================================================== + Norm of residual vector: 0.00083987 + CPU time [min]: 117.644 Wall time [min]: 54.576 + + Iteration 6 CC energy: -75.06410191 Energy decrease: 0.00003604 + ====================================================================== + Norm of residual vector: 0.00034677 + CPU time [min]: 136.276 Wall time [min]: 62.281 + + Iteration 7 CC energy: -75.06410950 Energy decrease: 0.00000760 + ====================================================================== + Norm of residual vector: 0.00014848 + CPU time [min]: 154.510 Wall time [min]: 70.269 + + Iteration 8 CC energy: -75.06410910 Energy decrease: 0.00000040 + ====================================================================== + Norm of residual vector: 0.00005032 + CPU time [min]: 173.191 Wall time [min]: 78.320 + + Iteration 9 CC energy: -75.06410684 Energy decrease: 0.00000227 + ====================================================================== + Norm of residual vector: 0.00001613 + CPU time [min]: 192.037 Wall time [min]: 86.464 + + Iteration 10 CC energy: -75.06410635 Energy decrease: 0.00000048 + ====================================================================== + Norm of residual vector: 0.00000524 + CPU time [min]: 210.607 Wall time [min]: 94.476 + + Iteration 11 CC energy: -75.06410642 Energy decrease: 0.00000007 + ====================================================================== + Norm of residual vector: 0.00000229 + CPU time [min]: 229.785 Wall time [min]: 102.413 + + Iteration 12 CC energy: -75.06410643 Energy decrease: 2.3363E-09 + ====================================================================== + Norm of residual vector: 0.00000085 + CPU time [min]: 249.158 Wall time [min]: 110.397 + + Iteration 13 CC energy: -75.06410643 Energy decrease: 3.5974E-09 + ====================================================================== + + Iteration has converged in 13 steps. + + Final results: + Total CCSDT energy [au]: -75.064106429939 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 275519578 + CPU time [min]: 1448.093 Wall time [min]: 418.548 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 2468398626 + CPU time [min]: 4669.730 Wall time [min]: 1256.771 + ====================================================================== + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 1622241600 + CPU time [min]: 6880.803 Wall time [min]: 1826.427 + ====================================================================== + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 66066478 + CPU time [min]: 7127.786 Wall time [min]: 1890.407 + ====================================================================== + Number of 4-fold excitations: 4432226282 + + T_2^+ contribution [au]: -0.000044794248 + T_3^+ contribution [au]: -0.000093326674 + T_1^+ * T_2^+ contribution [au]: -0.000020756390 + T_1^+ * contribution [au]: -0.000009895517 + T_2^+ * f_ai contribution [au]: -0.000009687893 + + CPU time [min]: 7128.377 Wall time [min]: 1891.214 + + Total CCSDT[Q] energy [au]: -75.064151224187 + Total CCSDT(Q)/A energy [au]: -75.064265307250 + Total CCSDT(Q)/B energy [au]: -75.064264134270 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.032956 2b -> 11b + 0.013493 2b -> 15b + -0.026116 2b -> 27b + 0.010420 2b -> 31b + -0.471043 3b -> 7b + -0.152516 3b -> 16b + -0.042034 3b -> 32b + 0.017483 2a -> 15a + -0.010426 2a -> 27a + 0.021919 2a -> 31a + 0.023177 3a -> 7a + 0.013259 3a -> 23a + 0.010220 3a -> 48a + -0.027906 5a -> 9a + -0.027168 5a -> 18a + 0.014100 5a -> 25a + -0.011173 5a -> 34a + 0.011072 5a -> 50a + -0.013461 2b 3b -> 4b 12b + -0.016417 2b 3b -> 5b 14b + 0.010146 2b 3b -> 10b 16b + -0.010413 2b 3b -> 4b 28b + -0.013039 2b 3b -> 5b 30b + 0.010114 2a 2b -> 10a 10b + -0.010228 2a 2b -> 26a 26b + -0.012359 3a 3b -> 11a 15b + -0.010565 3a 3b -> 11a 31b + -0.013376 3a 3b -> 27a 31b + -0.012392 3a 3b -> 14a 14b + -0.010315 3a 3b -> 14a 30b + -0.013375 3a 3b -> 30a 30b + -0.012360 3a 3b -> 12a 12b + -0.010565 3a 3b -> 12a 28b + -0.013375 3a 3b -> 28a 28b + -0.025738 3a 3b -> 7a 7b + -0.025960 3a 3b -> 16a 7b + -0.010421 3a 3b -> 32a 7b + -0.028278 3a 3b -> 7a 16b + -0.034380 3a 3b -> 16a 16b + -0.018264 3a 3b -> 32a 16b + -0.012280 3a 3b -> 7a 32b + -0.019180 3a 3b -> 16a 32b + -0.016345 3a 3b -> 32a 32b + 0.012442 2a 2b -> 9a 5b + 0.012437 2a 2b -> 18a 5b + 0.010693 3a 3b -> 9a 5b + 0.020334 5a 3b -> 7a 5b + 0.012152 5a 3b -> 16a 5b + -0.017856 5a 3b -> 9a 7b + -0.019948 5a 3b -> 18a 7b + -0.019030 5a 3b -> 9a 16b + -0.025206 5a 3b -> 18a 16b + -0.014368 5a 3b -> 34a 16b + -0.013947 5a 3b -> 18a 32b + -0.011890 5a 3b -> 34a 32b + 0.015468 4a 3b -> 7a 4b + -0.012205 4a 3b -> 7a 8b + -0.018101 4a 3b -> 8a 7b + -0.019612 4a 3b -> 17a 7b + -0.019408 4a 3b -> 8a 16b + -0.024930 4a 3b -> 17a 16b + -0.014062 4a 3b -> 33a 16b + -0.013900 4a 3b -> 17a 32b + -0.011743 4a 3b -> 33a 32b + -0.014122 2a 3b -> 10a 7b + -0.010114 2a 3b -> 26a 7b + -0.010471 2a 3b -> 6a 16b + -0.018610 2a 3b -> 10a 16b + -0.016087 2a 3b -> 26a 16b + -0.010360 2a 3b -> 10a 32b + -0.012155 2a 3b -> 26a 32b + -0.013180 2a 3b -> 30a 5b + -0.023138 3a 2b -> 14a 5b + -0.024188 3a 2b -> 30a 5b + -0.010595 3a 2b -> 54a 5b + -0.010419 2a 3b -> 28a 4b + -0.019304 3a 2b -> 12a 4b + -0.018959 3a 2b -> 28a 4b + 0.012711 3a 2b -> 12a 8b + 0.014056 3a 2b -> 28a 8b + 0.011349 3a 2b -> 7a 10b + 0.014635 3a 2b -> 16a 10b + -0.012758 3a 2b -> 16a 26b + -0.010160 3a 2b -> 32a 26b + 0.019316 4a 2b -> 11a 4b + 0.011818 4a 2b -> 15a 4b + 0.018960 4a 2b -> 27a 4b + 0.011696 4a 2b -> 31a 4b + -0.012823 4a 2b -> 11a 8b + -0.014045 4a 2b -> 27a 8b + -0.023567 4a 2b -> 13a 5b + -0.024842 4a 2b -> 29a 5b + -0.010811 4a 2b -> 53a 5b + 0.010491 4a 2b -> 8a 10b + 0.014390 4a 2b -> 17a 10b + -0.012594 4a 2b -> 17a 26b + -0.010214 4a 2b -> 33a 26b + 0.010519 5a 2b -> 6a 5b + 0.014999 5a 2b -> 10a 5b + -0.026308 5a 2b -> 15a 5b + -0.028331 5a 2b -> 31a 5b + -0.012532 5a 2b -> 55a 5b + -0.019496 5a 2b -> 13a 4b + -0.019641 5a 2b -> 29a 4b + 0.012907 5a 2b -> 13a 8b + 0.014522 5a 2b -> 29a 8b + 0.010312 5a 2b -> 9a 10b + 0.014550 5a 2b -> 18a 10b + -0.012767 5a 2b -> 18a 26b + -0.010328 5a 2b -> 34a 26b + 0.010873 4a 5a -> 9a 17a + -0.011270 4a 5a -> 8a 18a + -0.015223 4a 5a -> 17a 18a + -0.010674 4a 5a -> 29a 31a + -0.010240 3a 5a -> 7a 9a + 0.010784 3a 5a -> 9a 16a + -0.012193 3a 5a -> 7a 18a + -0.015064 3a 5a -> 16a 18a + -0.010776 3a 5a -> 30a 31a + -0.010385 3a 4a -> 7a 8a + -0.011551 3a 4a -> 11a 12a + 0.011006 3a 4a -> 8a 16a + -0.012001 3a 4a -> 7a 17a + -0.014908 3a 4a -> 16a 17a + -0.012463 3a 4a -> 27a 28a + + ************************ 2025-02-11 11:16:44 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 54 + Number of diagrams in T^4 equations: 77 + Number of diagrams in T^5 equations: 8 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 9.1405E+15 + Probable CPU time per iteration step (hours): 91404.51 + Required memory (Mbytes): 8396309.0 + Number of intermediates: 119 + Number of intermediates to be stored: 52 + Length of intermediate file (Mbytes): 122675.0 + + ************************ 2025-02-11 11:16:46 ************************* + Executing xmrcc... + + ********************************************************************** + CC(4)(5) calculation + + + Allocation of 998400.0 Mbytes of memory... + Number of spinorbitals: 462 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 324 + Number of 2 -fold excitations: 145092 + Number of 3 -fold excitations: 35471029 + Number of 4 -fold excitations: 4432226282 + Total number of configurations: 4467842728 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 78485.2 + + ====================================================================== + + Spin case 1 Alpha: 2 Beta: 3 + Number of excitations: 61958933350 + Spin case 2 Alpha: 3 Beta: 2 + Number of excitations: 184212687696 + Spin case 3 Alpha: 4 Beta: 1 + Number of excitations: 45235821720 + Spin case 4 Alpha: 5 Beta: 0 + Number of excitations: 587329008 + Number of 5 -fold excitations: 291994771774 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 430216.3257 430216.3257 + Integer: 39952.8928 + Total: 470169.2185 470169.2185 + + + ************************ 2025-02-11 12:23:47 ************************* + Executing mrcc... + + ********************************************************************** + CCSDTQ(P) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 430216.3 Mbytes of memory... + Number of spinorbitals: 462 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 324 + Number of 2-fold excitations: 145092 + Number of 3-fold excitations: 35471029 + Number of 4-fold excitations: 4432226282 + Total number of determinants: 4467842728 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 78485.2 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.702486409665 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== diff --git a/O/NR/PySCF-MRCC/AE/aCV6Z/CCSDTpQ/out.pyscf b/O/NR/PySCF-MRCC/AE/aCV6Z/CCSDTpQ/out.pyscf new file mode 100644 index 0000000..f84cdb7 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV6Z/CCSDTpQ/out.pyscf @@ -0,0 +1,9252 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Neutral/AE/aCV6Z/NetworkStorage/CC-5/LongWall/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface + +name = 'oute64' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCV6Z-MOLP.gbs', 'O') + }, + charge = 0, + spin = 2, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 64000, +) +mf = mol.UHF().set(conv_tol=1e-9,max_cycle=9999,ddm_tol=1e-11,direct_scf_tol=1e-11,chkfile=name+'.chk',init_guess='atom',irrep_nelec={'Ag': 4, 'B3u':2 , 'B2u':1 ,'B1u':1 }) +mf.kernel() + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nc30416.narval.calcul.quebec', release='4.18.0-553.36.1.el8_10.x86_64', version='#1 SMP Wed Jan 22 16:34:48 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Thu Jan 30 05:42:46 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 64000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 8 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 2 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [1 /1 ] 317.096 1 +[INPUT] 0 0 [1 /1 ] 160.393 1 +[INPUT] 0 0 [1 /1 ] 81.129 1 +[INPUT] 0 0 [1 /1 ] 41.037 1 +[INPUT] 0 0 [1 /1 ] 20.757 1 +[INPUT] 0 0 [16 /2 ] 570800 6e-06 -1e-06 + 85480 4.3e-05 -1e-05 + 19460 0.000227 -5.1e-05 + 5512 0.000956 -0.000217 + 1798 0.003473 -0.000792 + 648.9 0.011198 -0.002559 + 253.1 0.032388 -0.007533 + 104.9 0.08286 -0.019789 + 45.65 0.179584 -0.046063 + 20.62 0.305221 -0.089196 + 9.587 0.340893 -0.137542 + 4.493 0.177426 -0.105119 + 1.837 0.020491 0.144771 + 0.8349 -0.000968 0.441463 + 0.3658 0.001057 0.444681 + 0.157 -9.7e-05 0.128243 +[INPUT] 0 0 [1 /1 ] 4.493 1 +[INPUT] 0 0 [1 /1 ] 1.837 1 +[INPUT] 0 0 [1 /1 ] 0.8349 1 +[INPUT] 0 0 [1 /1 ] 0.3658 1 +[INPUT] 0 0 [1 /1 ] 0.157 1 +[INPUT] 0 0 [1 /1 ] 0.05935 1 +[INPUT] 1 0 [1 /1 ] 358.911 1 +[INPUT] 1 0 [1 /1 ] 161.818 1 +[INPUT] 1 0 [1 /1 ] 72.957 1 +[INPUT] 1 0 [1 /1 ] 32.893 1 +[INPUT] 1 0 [1 /1 ] 14.83 1 +[INPUT] 1 0 [1 /1 ] 2.732 1 +[INPUT] 1 0 [1 /1 ] 1.227 1 +[INPUT] 1 0 [10 /1 ] 525.6 0.000167 + 124.6 0.001433 + 40.34 0.007548 + 15.18 0.028595 + 6.245 0.084389 + 2.732 0.187483 + 1.227 0.297906 + 0.5492 0.338558 + 0.2418 0.247261 + 0.1025 0.070033 +[INPUT] 1 0 [1 /1 ] 0.5492 1 +[INPUT] 1 0 [1 /1 ] 0.2418 1 +[INPUT] 1 0 [1 /1 ] 0.1025 1 +[INPUT] 2 0 [1 /1 ] 250.83 1 +[INPUT] 2 0 [1 /1 ] 108.163 1 +[INPUT] 2 0 [1 /1 ] 46.642 1 +[INPUT] 2 0 [1 /1 ] 20.113 1 +[INPUT] 2 0 [1 /1 ] 8.253 1 +[INPUT] 2 0 [1 /1 ] 3.597 1 +[INPUT] 2 0 [1 /1 ] 1.568 1 +[INPUT] 2 0 [1 /1 ] 0.684 1 +[INPUT] 2 0 [1 /1 ] 0.298 1 +[INPUT] 3 0 [1 /1 ] 136.111 1 +[INPUT] 3 0 [1 /1 ] 48.855 1 +[INPUT] 3 0 [1 /1 ] 17.536 1 +[INPUT] 3 0 [1 /1 ] 5.43 1 +[INPUT] 3 0 [1 /1 ] 2.416 1 +[INPUT] 3 0 [1 /1 ] 1.075 1 +[INPUT] 3 0 [1 /1 ] 0.478 1 +[INPUT] 4 0 [1 /1 ] 81.628 1 +[INPUT] 4 0 [1 /1 ] 24.065 1 +[INPUT] 4 0 [1 /1 ] 5.211 1 +[INPUT] 4 0 [1 /1 ] 2.19 1 +[INPUT] 4 0 [1 /1 ] 0.92 1 +[INPUT] 5 0 [1 /1 ] 62.85 1 +[INPUT] 5 0 [1 /1 ] 3.872 1 +[INPUT] 5 0 [1 /1 ] 1.505 1 +[INPUT] 6 0 [1 /1 ] 2.773 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 50 +num. orbitals of irrep B1g = 22 +num. orbitals of irrep B2g = 22 +num. orbitals of irrep B3g = 22 +num. orbitals of irrep Au = 13 +num. orbitals of irrep B1u = 34 +num. orbitals of irrep B2u = 34 +num. orbitals of irrep B3u = 34 +number of shells = 48 +number of NR pGTOs = 272 +number of NR cGTOs = 231 +basis = {'O': [[0, [317.096, 1.0]], [0, [160.393, 1.0]], [0, [81.129, 1.0]], [0, [41.037, 1.0]], [0, [20.757, 1.0]], [0, [570800.0, 6e-06, -1e-06], [85480.0, 4.3e-05, -1e-05], [19460.0, 0.000227, -5.1e-05], [5512.0, 0.000956, -0.000217], [1798.0, 0.003473, -0.000792], [648.9, 0.011198, -0.002559], [253.1, 0.032388, -0.007533], [104.9, 0.08286, -0.019789], [45.65, 0.179584, -0.046063], [20.62, 0.305221, -0.089196], [9.587, 0.340893, -0.137542], [4.493, 0.177426, -0.105119], [1.837, 0.020491, 0.144771], [0.8349, -0.000968, 0.441463], [0.3658, 0.001057, 0.444681], [0.157, -9.7e-05, 0.128243]], [0, [4.493, 1.0]], [0, [1.837, 1.0]], [0, [0.8349, 1.0]], [0, [0.3658, 1.0]], [0, [0.157, 1.0]], [0, [0.05935, 1.0]], [1, [358.911, 1.0]], [1, [161.818, 1.0]], [1, [72.957, 1.0]], [1, [32.893, 1.0]], [1, [14.83, 1.0]], [1, [2.732, 1.0]], [1, [1.227, 1.0]], [1, [525.6, 0.000167], [124.6, 0.001433], [40.34, 0.007548], [15.18, 0.028595], [6.245, 0.084389], [2.732, 0.187483], [1.227, 0.297906], [0.5492, 0.338558], [0.2418, 0.247261], [0.1025, 0.070033]], [1, [0.5492, 1.0]], [1, [0.2418, 1.0]], [1, [0.1025, 1.0]], [2, [250.83, 1.0]], [2, [108.163, 1.0]], [2, [46.642, 1.0]], [2, [20.113, 1.0]], [2, [8.253, 1.0]], [2, [3.597, 1.0]], [2, [1.568, 1.0]], [2, [0.684, 1.0]], [2, [0.298, 1.0]], [3, [136.111, 1.0]], [3, [48.855, 1.0]], [3, [17.536, 1.0]], [3, [5.43, 1.0]], [3, [2.416, 1.0]], [3, [1.075, 1.0]], [3, [0.478, 1.0]], [4, [81.628, 1.0]], [4, [24.065, 1.0]], [4, [5.211, 1.0]], [4, [2.19, 1.0]], [4, [0.92, 1.0]], [5, [62.85, 1.0]], [5, [3.872, 1.0]], [5, [1.505, 1.0]], [6, [2.773, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [317.096] +bas 1, expnt(s) = [160.393] +bas 2, expnt(s) = [81.129] +bas 3, expnt(s) = [41.037] +bas 4, expnt(s) = [20.757] +bas 5, expnt(s) = [5.708e+05 8.548e+04 1.946e+04 5.512e+03 1.798e+03 6.489e+02 2.531e+02 + 1.049e+02 4.565e+01 2.062e+01 9.587e+00 4.493e+00 1.837e+00 8.349e-01 + 3.658e-01 1.570e-01] +bas 6, expnt(s) = [4.493] +bas 7, expnt(s) = [1.837] +bas 8, expnt(s) = [0.8349] +bas 9, expnt(s) = [0.3658] +bas 10, expnt(s) = [0.157] +bas 11, expnt(s) = [0.05935] +bas 12, expnt(s) = [358.911] +bas 13, expnt(s) = [161.818] +bas 14, expnt(s) = [72.957] +bas 15, expnt(s) = [32.893] +bas 16, expnt(s) = [14.83] +bas 17, expnt(s) = [2.732] +bas 18, expnt(s) = [1.227] +bas 19, expnt(s) = [5.256e+02 1.246e+02 4.034e+01 1.518e+01 6.245e+00 2.732e+00 1.227e+00 + 5.492e-01 2.418e-01 1.025e-01] +bas 20, expnt(s) = [0.5492] +bas 21, expnt(s) = [0.2418] +bas 22, expnt(s) = [0.1025] +bas 23, expnt(s) = [250.83] +bas 24, expnt(s) = [108.163] +bas 25, expnt(s) = [46.642] +bas 26, expnt(s) = [20.113] +bas 27, expnt(s) = [8.253] +bas 28, expnt(s) = [3.597] +bas 29, expnt(s) = [1.568] +bas 30, expnt(s) = [0.684] +bas 31, expnt(s) = [0.298] +bas 32, expnt(s) = [136.111] +bas 33, expnt(s) = [48.855] +bas 34, expnt(s) = [17.536] +bas 35, expnt(s) = [5.43] +bas 36, expnt(s) = [2.416] +bas 37, expnt(s) = [1.075] +bas 38, expnt(s) = [0.478] +bas 39, expnt(s) = [81.628] +bas 40, expnt(s) = [24.065] +bas 41, expnt(s) = [5.211] +bas 42, expnt(s) = [2.19] +bas 43, expnt(s) = [0.92] +bas 44, expnt(s) = [62.85] +bas 45, expnt(s) = [3.872] +bas 46, expnt(s) = [1.505] +bas 47, expnt(s) = [2.773] +CPU time: 1.53 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 1 1 0 24 25 0] + [ 0 0 1 1 0 26 27 0] + [ 0 0 1 1 0 28 29 0] + [ 0 0 1 1 0 30 31 0] + [ 0 0 1 1 0 32 33 0] + [ 0 0 16 2 0 34 50 0] + [ 0 0 1 1 0 82 83 0] + [ 0 0 1 1 0 84 85 0] + [ 0 0 1 1 0 86 87 0] + [ 0 0 1 1 0 88 89 0] + [ 0 0 1 1 0 90 91 0] + [ 0 0 1 1 0 92 93 0] + [ 0 1 1 1 0 94 95 0] + [ 0 1 1 1 0 96 97 0] + [ 0 1 1 1 0 98 99 0] + [ 0 1 1 1 0 100 101 0] + [ 0 1 1 1 0 102 103 0] + [ 0 1 1 1 0 104 105 0] + [ 0 1 1 1 0 106 107 0] + [ 0 1 10 1 0 108 118 0] + [ 0 1 1 1 0 128 129 0] + [ 0 1 1 1 0 130 131 0] + [ 0 1 1 1 0 132 133 0] + [ 0 2 1 1 0 134 135 0] + [ 0 2 1 1 0 136 137 0] + [ 0 2 1 1 0 138 139 0] + [ 0 2 1 1 0 140 141 0] + [ 0 2 1 1 0 142 143 0] + [ 0 2 1 1 0 144 145 0] + [ 0 2 1 1 0 146 147 0] + [ 0 2 1 1 0 148 149 0] + [ 0 2 1 1 0 150 151 0] + [ 0 3 1 1 0 152 153 0] + [ 0 3 1 1 0 154 155 0] + [ 0 3 1 1 0 156 157 0] + [ 0 3 1 1 0 158 159 0] + [ 0 3 1 1 0 160 161 0] + [ 0 3 1 1 0 162 163 0] + [ 0 3 1 1 0 164 165 0] + [ 0 4 1 1 0 166 167 0] + [ 0 4 1 1 0 168 169 0] + [ 0 4 1 1 0 170 171 0] + [ 0 4 1 1 0 172 173 0] + [ 0 4 1 1 0 174 175 0] + [ 0 5 1 1 0 176 177 0] + [ 0 5 1 1 0 178 179 0] + [ 0 5 1 1 0 180 181 0] + [ 0 6 1 1 0 182 183 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 3.17096000e+02 1.89848905e+02 1.60393000e+02 1.13868626e+02 + 8.11290000e+01 6.82962906e+01 4.10370000e+01 4.09634690e+01 + 2.07570000e+01 2.45690556e+01 5.70800000e+05 8.54800000e+04 + 1.94600000e+04 5.51200000e+03 1.79800000e+03 6.48900000e+02 + 2.53100000e+02 1.04900000e+02 4.56500000e+01 2.06200000e+01 + 9.58700000e+00 4.49300000e+00 1.83700000e+00 8.34900000e-01 + 3.65800000e-01 1.57000000e-01 3.14796090e-01 5.43102681e-01 + 9.44926634e-01 1.54509400e+00 2.42276982e+00 3.63738189e+00 + 5.19240244e+00 6.86185681e+00 7.96825701e+00 7.46184138e+00 + 4.69240226e+00 1.38335831e+00 8.16883505e-02 -2.13607408e-03 + 1.25609611e-03 -6.11239736e-05 -5.24660311e-02 -1.26302988e-01 + -2.12296357e-01 -3.50717050e-01 -5.52500513e-01 -8.31225495e-01 + -1.20768123e+00 -1.63878018e+00 -2.04384541e+00 -2.18060555e+00 + -1.89327029e+00 -8.19594006e-01 5.77136685e-01 9.74171444e-01 + 5.28441100e-01 8.08115891e-02 4.49300000e+00 7.79681695e+00 + 1.83700000e+00 3.98654703e+00 8.34900000e-01 2.20668768e+00 + 3.65800000e-01 1.18835938e+00 1.57000000e-01 6.30143939e-01 + 5.93500000e-02 3.03794961e-01 3.58911000e+02 4.55740741e+03 + 1.61818000e+02 1.68371247e+03 7.29570000e+01 6.22039698e+02 + 3.28930000e+01 2.29807262e+02 1.48300000e+01 8.49006141e+01 + 2.73200000e+00 1.02467293e+01 1.22700000e+00 3.76738580e+00 + 5.25600000e+02 1.24600000e+02 4.03400000e+01 1.51800000e+01 + 6.24500000e+00 2.73200000e+00 1.22700000e+00 5.49200000e-01 + 2.41800000e-01 1.02500000e-01 1.22608296e+00 1.74031528e+00 + 2.23864871e+00 2.49956253e+00 2.43044381e+00 1.92108665e+00 + 1.12232631e+00 4.66960808e-01 1.22309498e-01 1.18492743e-02 + 5.49200000e-01 1.37926448e+00 2.41800000e-01 4.94657688e-01 + 1.02500000e-01 1.69195662e-01 2.50830000e+02 4.12518541e+04 + 1.08163000e+02 9.46601424e+03 4.66420000e+01 2.17214806e+03 + 2.01130000e+01 4.98441139e+02 8.25300000e+00 1.04857649e+02 + 3.59700000e+00 2.45146192e+01 1.56800000e+00 5.73304021e+00 + 6.84000000e-01 1.34238646e+00 2.98000000e-01 3.13622959e-01 + 1.36111000e+02 1.24815959e+05 4.88550000e+01 1.24467410e+04 + 1.75360000e+01 1.24123516e+03 5.43000000e+00 8.87789447e+01 + 2.41600000e+00 1.43541822e+01 1.07500000e+00 2.32102280e+00 + 4.78000000e-01 3.74734026e-01 8.16280000e+01 2.37945108e+05 + 2.40650000e+01 8.27428040e+03 5.21100000e+00 1.23155001e+02 + 2.19000000e+00 1.13537785e+01 9.20000000e-01 1.04552790e+00 + 6.28500000e+01 5.54300056e+05 3.87200000e+00 6.45717622e+01 + 1.50500000e+00 2.99396267e+00 2.77300000e+00 2.01545491e+01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-11 +SCF max_cycles = 9999 +direct_scf = True +direct_scf_tol = 1e-11 +chkfile to save SCF result = oute64.chk +max_memory 64000 MB (current use 90 MB) +number electrons alpha = 5 beta = 3 +irrep_nelec {'Ag': 4, 'B3u': 2, 'B2u': 1, 'B1u': 1} +Freeze 8 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 13610821.409334904 +Set gradient conv threshold to 3.16228e-05 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = AtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /tmp/tmpuwtg510b +max_memory 64000 MB (current use 94 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999733486016561 +E1 = -103.09133086640115 E_coul = 28.805710005478947 +init E= -74.2856208609222 +l = 0 e_0 = -20.7015061 +l = 0 e_1 = -1.26313492 +l = 0 e_2 = 0.104742457 +l = 0 e_3 = 0.58376011 +l = 0 e_4 = 2.04653661 +l = 0 e_5 = 6.08760175 +l = 0 e_6 = 17.1788679 +l = 0 e_7 = 45.6507191 +l = 0 e_8 = 111.897867 +l = 0 e_9 = 256.098423 +l = 0 e_10 = 567.607453 +l = 0 e_11 = 1269.31419 +l = 0 e_12 = 4066.61898 +l = 1 e_0 = -0.391072864 +l = 1 e_1 = 0.25957743 +l = 1 e_2 = 1.0300824 +l = 1 e_3 = 2.89612108 +l = 1 e_4 = 7.31462295 +l = 1 e_5 = 18.0315576 +l = 1 e_6 = 44.8077428 +l = 1 e_7 = 110.180029 +l = 1 e_8 = 264.505473 +l = 1 e_9 = 632.037047 +l = 1 e_10 = 1546.42582 +l = 2 e_0 = 0.808799816 +l = 2 e_1 = 2.34986737 +l = 2 e_2 = 5.78248865 +l = 2 e_3 = 13.7446446 +l = 2 e_4 = 32.8078877 +l = 2 e_5 = 80.3516653 +l = 2 e_6 = 197.394761 +l = 2 e_7 = 484.31628 +l = 2 e_8 = 1222.25739 +l = 3 e_0 = 1.83421353 +l = 3 e_1 = 5.01489557 +l = 3 e_2 = 11.8513348 +l = 3 e_3 = 27.7456065 +l = 3 e_4 = 78.3306227 +l = 3 e_5 = 230.629136 +l = 3 e_6 = 688.536416 +l = 4 e_0 = 4.51911967 +l = 4 e_1 = 12.3122573 +l = 4 e_2 = 30.909181 +l = 4 e_3 = 122.917093 +l = 4 e_4 = 451.518472 +l = 5 e_0 = 9.06224168 +l = 5 e_1 = 25.7918753 +l = 5 e_2 = 385.895822 +l = 6 e_0 = 19.8856333 + CPU time for initialize scf 26.37 sec, wall time 7.48 sec +l = 0 e_0 = -20.7015061 +l = 0 e_1 = -1.26313492 +l = 0 e_2 = 0.104742457 +l = 0 e_3 = 0.58376011 +l = 0 e_4 = 2.04653661 +l = 0 e_5 = 6.08760175 +l = 0 e_6 = 17.1788679 +l = 0 e_7 = 45.6507191 +l = 0 e_8 = 111.897867 +l = 0 e_9 = 256.098423 +l = 0 e_10 = 567.607453 +l = 0 e_11 = 1269.31419 +l = 0 e_12 = 4066.61898 +l = 1 e_0 = -0.391072864 +l = 1 e_1 = 0.25957743 +l = 1 e_2 = 1.0300824 +l = 1 e_3 = 2.89612108 +l = 1 e_4 = 7.31462295 +l = 1 e_5 = 18.0315576 +l = 1 e_6 = 44.8077428 +l = 1 e_7 = 110.180029 +l = 1 e_8 = 264.505473 +l = 1 e_9 = 632.037047 +l = 1 e_10 = 1546.42582 +l = 2 e_0 = 0.808799816 +l = 2 e_1 = 2.34986737 +l = 2 e_2 = 5.78248865 +l = 2 e_3 = 13.7446446 +l = 2 e_4 = 32.8078877 +l = 2 e_5 = 80.3516653 +l = 2 e_6 = 197.394761 +l = 2 e_7 = 484.31628 +l = 2 e_8 = 1222.25739 +l = 3 e_0 = 1.83421353 +l = 3 e_1 = 5.01489557 +l = 3 e_2 = 11.8513348 +l = 3 e_3 = 27.7456065 +l = 3 e_4 = 78.3306227 +l = 3 e_5 = 230.629136 +l = 3 e_6 = 688.536416 +l = 4 e_0 = 4.51911967 +l = 4 e_1 = 12.3122573 +l = 4 e_2 = 30.909181 +l = 4 e_3 = 122.917093 +l = 4 e_4 = 451.518472 +l = 5 e_0 = 9.06224168 +l = 5 e_1 = 25.7918753 +l = 5 e_2 = 385.895822 +l = 6 e_0 = 19.8856333 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.39171476234506 E_coul = 28.095851320120815 +cycle= 1 E= -74.2958634422242 delta_E= -0.0102 |g|= 0 |ddm|= 1.06 + CPU time for cycle= 1 1.88 sec, wall time 0.48 sec +diis-norm(errvec)=0.135147 +diis-c [-0.01826476 1. ] +l = 0 e_0 = -20.8754651 +l = 0 e_1 = -1.33206826 +l = 0 e_2 = 0.101382222 +l = 0 e_3 = 0.569863504 +l = 0 e_4 = 2.01261756 +l = 0 e_5 = 6.01969889 +l = 0 e_6 = 17.0687369 +l = 0 e_7 = 45.5060864 +l = 0 e_8 = 111.731436 +l = 0 e_9 = 255.918567 +l = 0 e_10 = 567.417728 +l = 0 e_11 = 1269.11454 +l = 0 e_12 = 4066.40666 +l = 1 e_0 = -0.446810748 +l = 1 e_1 = 0.253893044 +l = 1 e_2 = 1.00879856 +l = 1 e_3 = 2.85033801 +l = 1 e_4 = 7.23609535 +l = 1 e_5 = 17.916089 +l = 1 e_6 = 44.6601994 +l = 1 e_7 = 110.011393 +l = 1 e_8 = 264.323602 +l = 1 e_9 = 631.845084 +l = 1 e_10 = 1546.22332 +l = 2 e_0 = 0.795991017 +l = 2 e_1 = 2.31557377 +l = 2 e_2 = 5.71998271 +l = 2 e_3 = 13.6466546 +l = 2 e_4 = 32.6748584 +l = 2 e_5 = 80.1919292 +l = 2 e_6 = 197.218683 +l = 2 e_7 = 484.129136 +l = 2 e_8 = 1222.05941 +l = 3 e_0 = 1.82141566 +l = 3 e_1 = 4.97539925 +l = 3 e_2 = 11.7746493 +l = 3 e_3 = 27.6270796 +l = 3 e_4 = 78.1726103 +l = 3 e_5 = 230.451621 +l = 3 e_6 = 688.346269 +l = 4 e_0 = 4.49459632 +l = 4 e_1 = 12.2472317 +l = 4 e_2 = 30.7953597 +l = 4 e_3 = 122.751142 +l = 4 e_4 = 451.334959 +l = 5 e_0 = 9.02399264 +l = 5 e_1 = 25.699949 +l = 5 e_2 = 385.715995 +l = 6 e_0 = 19.820977 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.75799124214082 E_coul = 28.460887958937228 +cycle= 2 E= -74.2971032832036 delta_E= -0.00124 |g|= 0 |ddm|= 0.0881 + CPU time for cycle= 2 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=0.058475 +diis-c [-3.10862185e-04 2.93833228e-01 7.06166772e-01] +l = 0 e_0 = -20.8110868 +l = 0 e_1 = -1.30987237 +l = 0 e_2 = 0.102501692 +l = 0 e_3 = 0.574134069 +l = 0 e_4 = 2.02390137 +l = 0 e_5 = 6.04370648 +l = 0 e_6 = 17.1088971 +l = 0 e_7 = 45.5594611 +l = 0 e_8 = 111.793084 +l = 0 e_9 = 255.985265 +l = 0 e_10 = 567.487933 +l = 0 e_11 = 1269.18755 +l = 0 e_12 = 4066.48204 +l = 1 e_0 = -0.425537571 +l = 1 e_1 = 0.256179303 +l = 1 e_2 = 1.01693483 +l = 1 e_3 = 2.867393 +l = 1 e_4 = 7.26503267 +l = 1 e_5 = 17.958572 +l = 1 e_6 = 44.714556 +l = 1 e_7 = 110.073721 +l = 1 e_8 = 264.391013 +l = 1 e_9 = 631.916074 +l = 1 e_10 = 1546.29707 +l = 2 e_0 = 0.800552719 +l = 2 e_1 = 2.32814326 +l = 2 e_2 = 5.74289104 +l = 2 e_3 = 13.682795 +l = 2 e_4 = 32.7240571 +l = 2 e_5 = 80.2510275 +l = 2 e_6 = 197.284041 +l = 2 e_7 = 484.198736 +l = 2 e_8 = 1222.1323 +l = 3 e_0 = 1.82598163 +l = 3 e_1 = 4.98967164 +l = 3 e_2 = 11.8027484 +l = 3 e_3 = 27.6708603 +l = 3 e_4 = 78.2310367 +l = 3 e_5 = 230.51758 +l = 3 e_6 = 688.417076 +l = 4 e_0 = 4.5033008 +l = 4 e_1 = 12.2708971 +l = 4 e_2 = 30.8373992 +l = 4 e_3 = 122.812481 +l = 4 e_4 = 451.40336 +l = 5 e_0 = 9.0376245 +l = 5 e_1 = 25.733745 +l = 5 e_2 = 385.782791 +l = 6 e_0 = 19.8444117 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62708139845586 E_coul = 28.32960051535139 +cycle= 3 E= -74.2974808831045 delta_E= -0.000378 |g|= 0 |ddm|= 0.0268 + CPU time for cycle= 3 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=0.00671669 +diis-c [-2.16656414e-06 -9.48843429e-02 -1.01764588e-01 1.19664893e+00] +l = 0 e_0 = -20.8145192 +l = 0 e_1 = -1.31203622 +l = 0 e_2 = 0.102379271 +l = 0 e_3 = 0.57365748 +l = 0 e_4 = 2.02295789 +l = 0 e_5 = 6.04213902 +l = 0 e_6 = 17.1065833 +l = 0 e_7 = 45.5565242 +l = 0 e_8 = 111.789814 +l = 0 e_9 = 255.981945 +l = 0 e_10 = 567.484761 +l = 0 e_11 = 1269.18465 +l = 0 e_12 = 4066.47941 +l = 1 e_0 = -0.426475835 +l = 1 e_1 = 0.256085122 +l = 1 e_2 = 1.0165405 +l = 1 e_3 = 2.86652023 +l = 1 e_4 = 7.26347383 +l = 1 e_5 = 17.9562387 +l = 1 e_6 = 44.7115614 +l = 1 e_7 = 110.070387 +l = 1 e_8 = 264.387673 +l = 1 e_9 = 631.912942 +l = 1 e_10 = 1546.29424 +l = 2 e_0 = 0.80024583 +l = 2 e_1 = 2.32744158 +l = 2 e_2 = 5.74162822 +l = 2 e_3 = 13.680835 +l = 2 e_4 = 32.7213452 +l = 2 e_5 = 80.247744 +l = 2 e_6 = 197.280588 +l = 2 e_7 = 484.195447 +l = 2 e_8 = 1222.12934 +l = 3 e_0 = 1.82567332 +l = 3 e_1 = 4.98884224 +l = 3 e_2 = 11.8012186 +l = 3 e_3 = 27.6684676 +l = 3 e_4 = 78.2277284 +l = 3 e_5 = 230.514041 +l = 3 e_6 = 688.413843 +l = 4 e_0 = 4.50274024 +l = 4 e_1 = 12.2695916 +l = 4 e_2 = 30.8351297 +l = 4 e_3 = 122.808972 +l = 4 e_4 = 451.399857 +l = 5 e_0 = 9.03679305 +l = 5 e_1 = 25.7319422 +l = 5 e_2 = 385.77914 +l = 6 e_0 = 19.8431068 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63493563705697 E_coul = 28.337450369737258 +cycle= 4 E= -74.2974852673197 delta_E= -4.38e-06 |g|= 0 |ddm|= 0.00557 + CPU time for cycle= 4 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=0.000275619 +diis-c [-4.96430971e-09 1.54471224e-03 1.93703652e-03 -5.87127861e-02 + 1.05523104e+00] +l = 0 e_0 = -20.8146588 +l = 0 e_1 = -1.31213708 +l = 0 e_2 = 0.102364565 +l = 0 e_3 = 0.573623011 +l = 0 e_4 = 2.02289628 +l = 0 e_5 = 6.04204823 +l = 0 e_6 = 17.106468 +l = 0 e_7 = 45.5563931 +l = 0 e_8 = 111.789678 +l = 0 e_9 = 255.981818 +l = 0 e_10 = 567.48465 +l = 0 e_11 = 1269.18456 +l = 0 e_12 = 4066.47936 +l = 1 e_0 = -0.426529335 +l = 1 e_1 = 0.256072002 +l = 1 e_2 = 1.01650488 +l = 1 e_3 = 2.86645901 +l = 1 e_4 = 7.26338483 +l = 1 e_5 = 17.9561246 +l = 1 e_6 = 44.7114293 +l = 1 e_7 = 110.07025 +l = 1 e_8 = 264.387545 +l = 1 e_9 = 631.912835 +l = 1 e_10 = 1546.29416 +l = 2 e_0 = 0.800214939 +l = 2 e_1 = 2.32738718 +l = 2 e_2 = 5.74154714 +l = 2 e_3 = 13.6807299 +l = 2 e_4 = 32.721218 +l = 2 e_5 = 80.2476028 +l = 2 e_6 = 197.280449 +l = 2 e_7 = 484.195327 +l = 2 e_8 = 1222.12925 +l = 3 e_0 = 1.82563807 +l = 3 e_1 = 4.9887771 +l = 3 e_2 = 11.8011263 +l = 3 e_3 = 27.6683485 +l = 3 e_4 = 78.2275841 +l = 3 e_5 = 230.513898 +l = 3 e_6 = 688.413728 +l = 4 e_0 = 4.50268626 +l = 4 e_1 = 12.2695056 +l = 4 e_2 = 30.8350137 +l = 4 e_3 = 122.808822 +l = 4 e_4 = 451.399721 +l = 5 e_0 = 9.03672434 +l = 5 e_1 = 25.7318396 +l = 5 e_2 = 385.778992 +l = 6 e_0 = 19.8430192 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63524650031655 E_coul = 28.33776122395014 +cycle= 5 E= -74.2974852763664 delta_E= -9.05e-09 |g|= 0 |ddm|= 0.000299 + CPU time for cycle= 5 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.15188e-05 +diis-c [-1.01377397e-11 -8.37677370e-05 -1.60250378e-04 7.57183660e-03 + -1.84506067e-01 1.17717825e+00] +l = 0 e_0 = -20.8146605 +l = 0 e_1 = -1.31214048 +l = 0 e_2 = 0.102363283 +l = 0 e_3 = 0.573621363 +l = 0 e_4 = 2.02289375 +l = 0 e_5 = 6.04204533 +l = 0 e_6 = 17.1064658 +l = 0 e_7 = 45.5563912 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981816 +l = 0 e_10 = 567.484648 +l = 0 e_11 = 1269.18456 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531499 +l = 1 e_1 = 0.256071071 +l = 1 e_2 = 1.01650276 +l = 1 e_3 = 2.86645619 +l = 1 e_4 = 7.26338199 +l = 1 e_5 = 17.9561224 +l = 1 e_6 = 44.7114275 +l = 1 e_7 = 110.070249 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912833 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212445 +l = 2 e_1 = 2.32738422 +l = 2 e_2 = 5.74154404 +l = 2 e_3 = 13.6807275 +l = 2 e_4 = 32.7212162 +l = 2 e_5 = 80.2476011 +l = 2 e_6 = 197.280447 +l = 2 e_7 = 484.195324 +l = 2 e_8 = 1222.12925 +l = 3 e_0 = 1.82563502 +l = 3 e_1 = 4.98877358 +l = 3 e_2 = 11.8011236 +l = 3 e_3 = 27.6683465 +l = 3 e_4 = 78.2275824 +l = 3 e_5 = 230.513896 +l = 3 e_6 = 688.413726 +l = 4 e_0 = 4.50268239 +l = 4 e_1 = 12.2695025 +l = 4 e_2 = 30.8350118 +l = 4 e_3 = 122.80882 +l = 4 e_4 = 451.399719 +l = 5 e_0 = 9.03672041 +l = 5 e_1 = 25.7318372 +l = 5 e_2 = 385.77899 +l = 6 e_0 = 19.8430159 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523577481669 E_coul = 28.337750498402272 +cycle= 6 E= -74.2974852764144 delta_E= -4.8e-11 |g|= 0 |ddm|= 1.61e-05 + CPU time for cycle= 6 1.89 sec, wall time 0.47 sec +diis-norm(errvec)=1.19234e-06 +diis-c [-9.95352257e-14 -1.47774676e-06 1.46127142e-05 -2.45562360e-04 + 5.66152901e-03 -5.65492208e-02 1.05112012e+00] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363224 +l = 0 e_3 = 0.573621199 +l = 0 e_4 = 2.02289341 +l = 0 e_5 = 6.04204474 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531982 +l = 1 e_1 = 0.256071001 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645576 +l = 1 e_4 = 7.26338134 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212248 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195324 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.82563481 +l = 3 e_1 = 4.98877312 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268204 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671993 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523758701432 E_coul = 28.33775231059985 +cycle= 7 E= -74.2974852764145 delta_E= -4.26e-14 |g|= 0 |ddm|= 8.24e-07 + CPU time for cycle= 7 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=3.97282e-08 +diis-c [-2.86190728e-16 5.60910027e-07 -6.68705303e-07 -6.43141593e-06 + 2.22370110e-04 1.26501130e-03 -1.16985278e-01 1.11550444e+00] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757420117 E_coul = 28.337752297786384 +cycle= 8 E= -74.2974852764148 delta_E= -3.27e-13 |g|= 0 |ddm|= 3.59e-08 + CPU time for cycle= 8 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.69397e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.00719892e-15 2.49411377e-07 -1.78929718e-07 -5.16001255e-06 + 1.53141852e-04 9.73909915e-05 -4.53158573e-02 4.90554979e-01 + 5.54515435e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6352375748119 E_coul = 28.33775229839718 +cycle= 9 E= -74.2974852764147 delta_E= 7.11e-14 |g|= 0 |ddm|= 8.44e-10 + CPU time for cycle= 9 1.89 sec, wall time 0.47 sec +diis-norm(errvec)=1.01913e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.31621480e-16 3.58475807e-01 -3.96197109e-07 2.24194669e-06 + 4.16353892e-06 6.97246960e-04 -3.41007163e-02 3.16660406e-01 + 3.58261247e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757388376 E_coul = 28.337752297469024 +cycle= 10 E= -74.2974852764147 delta_E= -1.42e-14 |g|= 0 |ddm|= 3.94e-10 + CPU time for cycle= 10 1.89 sec, wall time 0.47 sec +diis-norm(errvec)=8.97467e-10 +Linear dependence found in DIIS error vectors. +diis-c [-1.74000049e-16 2.56338156e-01 2.56395021e-01 -5.28888741e-06 + 1.79933168e-04 -8.87332935e-04 -1.08730158e-02 2.42668434e-01 + 2.56184093e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757399354 E_coul = 28.3377522975789 +cycle= 11 E= -74.2974852764146 delta_E= 9.95e-14 |g|= 0 |ddm|= 3.05e-10 + CPU time for cycle= 11 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.11968e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.33165349e-16 2.03689396e-01 2.03716362e-01 2.03679897e-01 + 3.43793018e-05 -5.73909443e-05 -9.05635183e-03 1.94428173e-01 + 2.03565536e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363224 +l = 0 e_3 = 0.573621197 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531988 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212245 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757194878 E_coul = 28.337752295533903 +cycle= 12 E= -74.2974852764149 delta_E= -2.42e-13 |g|= 0 |ddm|= 6.99e-10 + CPU time for cycle= 12 1.89 sec, wall time 0.47 sec +diis-norm(errvec)=2.10278e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.32373813e-16 1.67480017e-01 1.67427963e-01 1.67409498e-01 + 1.67242172e-01 9.07833091e-05 -2.73708150e-03 1.65660478e-01 + 1.67426170e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363224 +l = 0 e_3 = 0.573621197 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531988 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212245 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757267414 E_coul = 28.3377522962595 +cycle= 13 E= -74.2974852764146 delta_E= 2.27e-13 |g|= 0 |ddm|= 9.31e-10 + CPU time for cycle= 13 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=1.74238e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.79127659e-17 1.43437683e-01 1.43392563e-01 1.43378813e-01 + 1.43238995e-01 1.43305802e-01 -2.11534745e-03 1.41966252e-01 + 1.43395240e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757350254 E_coul = 28.33775229708771 +cycle= 14 E= -74.2974852764148 delta_E= -1.71e-13 |g|= 0 |ddm|= 4.69e-10 + CPU time for cycle= 14 1.89 sec, wall time 0.48 sec +diis-norm(errvec)=1.3076e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757576476 E_coul = 28.337752299350147 +cycle= 15 E= -74.2974852764146 delta_E= 1.99e-13 |g|= 0 |ddm|= 4.84e-10 + CPU time for cycle= 15 1.88 sec, wall time 0.47 sec +diis-norm(errvec)=9.72792e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154344 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757575229 E_coul = 28.337752299337595 +cycle= 16 E= -74.2974852764147 delta_E= -7.11e-14 |g|= 0 |ddm|= 7.65e-10 + CPU time for cycle= 16 1.89 sec, wall time 0.47 sec +diis-norm(errvec)=3.71855e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154344 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757563861 E_coul = 28.337752299223904 +cycle= 17 E= -74.2974852764147 delta_E= -1.42e-14 |g|= 0 |ddm|= 4.75e-11 + CPU time for cycle= 17 1.88 sec, wall time 0.47 sec +l = 0 e_0 = -20.8146614 +l = 0 e_1 = -1.31214106 +l = 0 e_2 = 0.102363223 +l = 0 e_3 = 0.573621196 +l = 0 e_4 = 2.0228934 +l = 0 e_5 = 6.04204473 +l = 0 e_6 = 17.106465 +l = 0 e_7 = 45.5563903 +l = 0 e_8 = 111.789676 +l = 0 e_9 = 255.981815 +l = 0 e_10 = 567.484647 +l = 0 e_11 = 1269.18455 +l = 0 e_12 = 4066.47935 +l = 1 e_0 = -0.426531989 +l = 1 e_1 = 0.256071 +l = 1 e_2 = 1.01650253 +l = 1 e_3 = 2.86645575 +l = 1 e_4 = 7.26338133 +l = 1 e_5 = 17.9561216 +l = 1 e_6 = 44.7114266 +l = 1 e_7 = 110.070248 +l = 1 e_8 = 264.387543 +l = 1 e_9 = 631.912832 +l = 1 e_10 = 1546.29415 +l = 2 e_0 = 0.800212244 +l = 2 e_1 = 2.32738384 +l = 2 e_2 = 5.74154345 +l = 2 e_3 = 13.6807267 +l = 2 e_4 = 32.7212153 +l = 2 e_5 = 80.2476001 +l = 2 e_6 = 197.280446 +l = 2 e_7 = 484.195323 +l = 2 e_8 = 1222.12924 +l = 3 e_0 = 1.8256348 +l = 3 e_1 = 4.98877311 +l = 3 e_2 = 11.8011229 +l = 3 e_3 = 27.6683457 +l = 3 e_4 = 78.2275815 +l = 3 e_5 = 230.513895 +l = 3 e_6 = 688.413725 +l = 4 e_0 = 4.50268203 +l = 4 e_1 = 12.2695018 +l = 4 e_2 = 30.8350109 +l = 4 e_3 = 122.808819 +l = 4 e_4 = 451.399718 +l = 5 e_0 = 9.03671992 +l = 5 e_1 = 25.7318364 +l = 5 e_2 = 385.778989 +l = 6 e_0 = 19.8430153 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63523757473287 E_coul = 28.337752298318083 +Extra cycle E= -74.2974852764148 delta_E= -8.53e-14 |g|= 0 |ddm|= 4.75e-11 + CPU time for scf_cycle 60.26 sec, wall time 15.99 sec + CPU time for SCF 60.26 sec, wall time 15.99 sec +Atomic HF for atom O converged. SCF energy = -74.2974852764148 + +Atom O, E = -74.2974852764 +Nelec from initial guess = (np.float64(3.9999999999999916), np.float64(3.9999999999999916)) +E1 = -102.63523757473288 Ecoul = 28.33775229831808 +init E= -74.2974852764148 + CPU time for initialize scf 87.56 sec, wall time 23.53 sec +alpha HOMO (B3u) = -0.426531989013688 LUMO (Ag) = 0.102363223471753 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.31214106460611 LUMO = 0.102363223471753 + mo_energy = [-2.08146614e+01 -1.31214106e+00 1.02363223e-01 5.73621196e-01 + 8.00212244e-01 8.00212244e-01 2.02289340e+00 2.32738384e+00 + 2.32738384e+00 4.50268203e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 5.74154344e+00 6.04204473e+00 1.22695018e+01 + 1.22695018e+01 1.22695018e+01 1.36807267e+01 1.36807267e+01 + 1.71064650e+01 1.98430153e+01 1.98430153e+01 1.98430153e+01 + 1.98430153e+01 3.08350109e+01 3.08350109e+01 3.08350109e+01 + 3.27212153e+01 3.27212153e+01 4.55563903e+01 8.02476001e+01 + 8.02476001e+01 1.11789676e+02 1.22808819e+02 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 1.97280446e+02 2.55981815e+02 + 4.51399718e+02 4.51399718e+02 4.51399718e+02 4.84195323e+02 + 4.84195323e+02 5.67484647e+02 1.22212924e+03 1.22212924e+03 + 1.26918455e+03 4.06647935e+03] +alpha-B1g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +alpha-B2g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +alpha-B3g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8256348 4.98877311 9.03671992 9.03671992 11.80112285 + 25.73183641 25.73183641 27.66834567 78.22758146 230.51389517 + 385.77898931 385.77898931 688.4137251 ] +alpha-B1u nocc = 1 HOMO = -0.426531989013814 LUMO = 0.256071000152186 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +alpha-B2u nocc = 1 HOMO = -0.426531989013746 LUMO = 0.256071000152286 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +alpha-B3u nocc = 1 HOMO = -0.426531989013688 LUMO = 0.256071000152126 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +beta-Ag nocc = 2 HOMO = -1.31214106460611 LUMO = 0.102363223471753 + mo_energy = [-2.08146614e+01 -1.31214106e+00 1.02363223e-01 5.73621196e-01 + 8.00212244e-01 8.00212244e-01 2.02289340e+00 2.32738384e+00 + 2.32738384e+00 4.50268203e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 5.74154344e+00 6.04204473e+00 1.22695018e+01 + 1.22695018e+01 1.22695018e+01 1.36807267e+01 1.36807267e+01 + 1.71064650e+01 1.98430153e+01 1.98430153e+01 1.98430153e+01 + 1.98430153e+01 3.08350109e+01 3.08350109e+01 3.08350109e+01 + 3.27212153e+01 3.27212153e+01 4.55563903e+01 8.02476001e+01 + 8.02476001e+01 1.11789676e+02 1.22808819e+02 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 1.97280446e+02 2.55981815e+02 + 4.51399718e+02 4.51399718e+02 4.51399718e+02 4.84195323e+02 + 4.84195323e+02 5.67484647e+02 1.22212924e+03 1.22212924e+03 + 1.26918455e+03 4.06647935e+03] +beta-B1g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +beta-B2g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +beta-B3g nocc = 0 + mo_energy = [8.00212244e-01 2.32738384e+00 4.50268203e+00 4.50268203e+00 + 5.74154344e+00 1.22695018e+01 1.22695018e+01 1.36807267e+01 + 1.98430153e+01 1.98430153e+01 1.98430153e+01 3.08350109e+01 + 3.08350109e+01 3.27212153e+01 8.02476001e+01 1.22808819e+02 + 1.22808819e+02 1.97280446e+02 4.51399718e+02 4.51399718e+02 + 4.84195323e+02 1.22212924e+03] +beta-Au nocc = 0 + mo_energy = [ 1.8256348 4.98877311 9.03671992 9.03671992 11.80112285 + 25.73183641 25.73183641 27.66834567 78.22758146 230.51389517 + 385.77898931 385.77898931 688.4137251 ] +beta-B1u nocc = 0 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +beta-B2u nocc = 0 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +beta-B3u nocc = 1 HOMO = -0.426531989013688 LUMO = 0.256071000152126 + mo_energy = [-4.26531989e-01 2.56071000e-01 1.01650253e+00 1.82563480e+00 + 1.82563480e+00 2.86645575e+00 4.98877311e+00 4.98877311e+00 + 7.26338133e+00 9.03671992e+00 9.03671992e+00 9.03671992e+00 + 1.18011229e+01 1.18011229e+01 1.79561216e+01 2.57318364e+01 + 2.57318364e+01 2.57318364e+01 2.76683457e+01 2.76683457e+01 + 4.47114266e+01 7.82275815e+01 7.82275815e+01 1.10070248e+02 + 2.30513895e+02 2.30513895e+02 2.64387543e+02 3.85778989e+02 + 3.85778989e+02 3.85778989e+02 6.31912832e+02 6.88413725e+02 + 6.88413725e+02 1.54629415e+03] +multiplicity = 2 2S+1 = 3 +E1 = -102.6352375751836 Ecoul = 27.839743506684165 +cycle= 1 E= -74.7954940684994 delta_E= -0.498 |g|= 0.208 |ddm|= 0.606 + CPU time for cycle= 1 3.87 sec, wall time 0.98 sec +diis-norm(errvec)=0.294285 +diis-c [-0.08660379 1. ] +alpha HOMO (B3u) = -0.66010567802906 LUMO (Ag) = 0.0974817918500086 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.46591138681314 LUMO = 0.0974817918500086 + mo_energy = [-2.08470619e+01 -1.46591139e+00 9.74817919e-02 5.57050291e-01 + 7.62423525e-01 7.93445278e-01 1.99537543e+00 2.25295317e+00 + 2.31092656e+00 4.45585772e+00 4.49878114e+00 4.51328094e+00 + 5.65844106e+00 5.73385652e+00 6.01142912e+00 1.21952316e+01 + 1.22632337e+01 1.22859980e+01 1.36045486e+01 1.36878167e+01 + 1.70825917e+01 1.97710728e+01 1.98250399e+01 1.98575842e+01 + 1.98684600e+01 3.07563899e+01 3.08316145e+01 3.08567441e+01 + 3.26612068e+01 3.27381402e+01 4.55425798e+01 8.02073551e+01 + 8.02659763e+01 1.11782897e+02 1.22761088e+02 1.22810459e+02 + 1.22826924e+02 1.97256840e+02 1.97294901e+02 2.55978767e+02 + 4.51380209e+02 4.51402425e+02 4.51409831e+02 4.84182962e+02 + 4.84204393e+02 5.67483384e+02 1.22212377e+03 1.22213373e+03 + 1.26918409e+03 4.06647922e+03] +alpha-B1g nocc = 0 + mo_energy = [7.85090691e-01 2.29578056e+00 4.48079967e+00 4.50964574e+00 + 5.71453161e+00 1.22348526e+01 1.22803015e+01 1.36667246e+01 + 1.98007128e+01 1.98440089e+01 1.98657397e+01 3.08002424e+01 + 3.08504590e+01 3.27188006e+01 8.02513008e+01 1.22789884e+02 + 1.22822807e+02 1.97285385e+02 4.51393168e+02 4.51407980e+02 + 4.84199035e+02 1.22213124e+03] +alpha-B2g nocc = 0 + mo_energy = [7.85090691e-01 2.29578056e+00 4.48079967e+00 4.50964574e+00 + 5.71453161e+00 1.22348526e+01 1.22803015e+01 1.36667246e+01 + 1.98007128e+01 1.98440089e+01 1.98657397e+01 3.08002424e+01 + 3.08504590e+01 3.27188006e+01 8.02513008e+01 1.22789884e+02 + 1.22822807e+02 1.97285385e+02 4.51393168e+02 4.51407980e+02 + 4.84199035e+02 1.22213124e+03] +alpha-B3g nocc = 0 + mo_energy = [7.62423525e-01 2.25295317e+00 4.45585772e+00 4.49878114e+00 + 5.65844106e+00 1.21952316e+01 1.22632337e+01 1.36045486e+01 + 1.97710728e+01 1.98250399e+01 1.98575842e+01 3.07563899e+01 + 3.08316145e+01 3.26612068e+01 8.02073551e+01 1.22761088e+02 + 1.22810459e+02 1.97256840e+02 4.51380209e+02 4.51402425e+02 + 4.84182962e+02 1.22212377e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8129561 4.96264853 9.00602501 9.04216933 11.77165644 + 25.68971862 25.73998598 27.64479624 78.21492627 230.50949845 + 385.76626827 385.78571404 688.41257416] +alpha-B1u nocc = 1 HOMO = -0.738081930542364 LUMO = 0.238959183704304 + mo_energy = [-7.38081931e-01 2.38959184e-01 9.73596320e-01 1.79276587e+00 + 1.82523151e+00 2.80974156e+00 4.92498597e+00 4.98538735e+00 + 7.20522647e+00 8.97912251e+00 9.02707038e+00 9.05125581e+00 + 1.17220694e+01 1.18015172e+01 1.79056821e+01 2.56521244e+01 + 2.57190213e+01 2.57525787e+01 2.75939329e+01 2.76753718e+01 + 4.46746049e+01 7.81769430e+01 7.82377206e+01 1.10046997e+02 + 2.30487829e+02 2.30522498e+02 2.64374290e+02 3.85751685e+02 + 3.85777611e+02 3.85790576e+02 6.31906004e+02 6.88402796e+02 + 6.88418442e+02 1.54629115e+03] +alpha-B2u nocc = 1 HOMO = -0.738081930542325 LUMO = 0.238959183704118 + mo_energy = [-7.38081931e-01 2.38959184e-01 9.73596320e-01 1.79276587e+00 + 1.82523151e+00 2.80974156e+00 4.92498597e+00 4.98538735e+00 + 7.20522647e+00 8.97912251e+00 9.02707038e+00 9.05125581e+00 + 1.17220694e+01 1.18015172e+01 1.79056821e+01 2.56521244e+01 + 2.57190213e+01 2.57525787e+01 2.75939329e+01 2.76753718e+01 + 4.46746049e+01 7.81769430e+01 7.82377206e+01 1.10046997e+02 + 2.30487829e+02 2.30522498e+02 2.64374290e+02 3.85751685e+02 + 3.85777611e+02 3.85790576e+02 6.31906004e+02 6.88402796e+02 + 6.88418442e+02 1.54629115e+03] +alpha-B3u nocc = 1 HOMO = -0.66010567802906 LUMO = 0.252478727402211 + mo_energy = [-6.60105678e-01 2.52478727e-01 1.00747736e+00 1.81295610e+00 + 1.82935814e+00 2.86509271e+00 4.96264853e+00 4.99299830e+00 + 7.27722878e+00 9.00602501e+00 9.04216933e+00 9.05428921e+00 + 1.17716564e+01 1.18114919e+01 1.79823805e+01 2.56897186e+01 + 2.57399860e+01 2.57567785e+01 2.76447962e+01 2.76855738e+01 + 4.47410703e+01 7.82149263e+01 7.82453195e+01 1.10095446e+02 + 2.30509498e+02 2.30526831e+02 2.64405129e+02 3.85766268e+02 + 3.85785714e+02 3.85792196e+02 6.31923186e+02 6.88412574e+02 + 6.88420398e+02 1.54629911e+03] +beta-Ag nocc = 2 HOMO = -1.16129082922114 LUMO = 0.106924551744491 + mo_energy = [-2.07824822e+01 -1.16129083e+00 1.06924552e-01 5.89401719e-01 + 8.19961631e-01 8.24479702e-01 2.04971387e+00 2.36697441e+00 + 2.38034737e+00 4.49406217e+00 4.52256865e+00 4.53209709e+00 + 5.78512774e+00 5.78985841e+00 6.07292847e+00 1.22549714e+01 + 1.23007949e+01 1.23160481e+01 1.36997282e+01 1.37315992e+01 + 1.71302433e+01 1.98071734e+01 1.98513152e+01 1.98779007e+01 + 1.98867794e+01 3.08129860e+01 3.08672235e+01 3.08853096e+01 + 3.27198860e+01 3.27660335e+01 4.55702059e+01 8.02367473e+01 + 8.02803565e+01 1.11796474e+02 1.22787328e+02 1.22826969e+02 + 1.22840187e+02 1.97269037e+02 1.97301012e+02 2.55984872e+02 + 4.51386458e+02 4.51406374e+02 4.51413013e+02 4.84187323e+02 + 4.84206617e+02 5.67485913e+02 1.22212508e+03 1.22213440e+03 + 1.26918502e+03 4.06647948e+03] +beta-B1g nocc = 0 + mo_energy = [8.20633348e-01 2.36944235e+00 4.51067314e+00 4.52971417e+00 + 5.78875156e+00 1.22817126e+01 1.23122359e+01 1.37235395e+01 + 1.98314256e+01 1.98668142e+01 1.98845589e+01 3.08446210e+01 + 3.08807877e+01 3.27544499e+01 8.02694426e+01 1.22810449e+02 + 1.22836882e+02 1.97293018e+02 4.51398075e+02 4.51411353e+02 + 4.84201794e+02 1.22213207e+03] +beta-B2g nocc = 0 + mo_energy = [8.20633348e-01 2.36944235e+00 4.51067314e+00 4.52971417e+00 + 5.78875156e+00 1.22817126e+01 1.23122359e+01 1.37235395e+01 + 1.98314256e+01 1.98668142e+01 1.98845589e+01 3.08446210e+01 + 3.08807877e+01 3.27544499e+01 8.02694426e+01 1.22810449e+02 + 1.22836882e+02 1.97293018e+02 4.51398075e+02 4.51411353e+02 + 4.84201794e+02 1.22213207e+03] +beta-B3g nocc = 0 + mo_energy = [8.24479702e-01 2.38034737e+00 4.49406217e+00 4.52256865e+00 + 5.78512774e+00 1.22549714e+01 1.23007949e+01 1.36997282e+01 + 1.98071734e+01 1.98513152e+01 1.98779007e+01 3.08129860e+01 + 3.08672235e+01 3.27198860e+01 8.02367473e+01 1.22787328e+02 + 1.22826969e+02 1.97269037e+02 4.51386458e+02 4.51406374e+02 + 4.84187323e+02 1.22212508e+03] +beta-Au nocc = 0 + mo_energy = [ 1.83819559 5.01452833 9.03580926 9.0632825 11.83040694 + 25.72950659 25.76835799 27.69193347 78.24023695 230.51828975 + 385.77326896 385.79070896 688.41487615] +beta-B1u nocc = 0 + mo_energy = [3.48735063e-02 3.01064024e-01 1.07160135e+00 1.82819914e+00 + 1.84425313e+00 2.91463237e+00 4.99730701e+00 5.02487111e+00 + 7.29474528e+00 9.01530505e+00 9.05181662e+00 9.07017489e+00 + 1.18037349e+01 1.18464180e+01 1.79694819e+01 2.57004277e+01 + 2.57521588e+01 2.57780852e+01 2.76593404e+01 2.77115046e+01 + 4.47116528e+01 7.82119815e+01 7.82571912e+01 1.10064727e+02 + 2.30499943e+02 2.30529296e+02 2.64381651e+02 3.85760190e+02 + 3.85783442e+02 3.85795069e+02 6.31908708e+02 6.88405958e+02 + 6.88420228e+02 1.54629201e+03] +beta-B2u nocc = 0 + mo_energy = [3.48735063e-02 3.01064024e-01 1.07160135e+00 1.82819914e+00 + 1.84425313e+00 2.91463237e+00 4.99730701e+00 5.02487111e+00 + 7.29474528e+00 9.01530505e+00 9.05181662e+00 9.07017489e+00 + 1.18037349e+01 1.18464180e+01 1.79694819e+01 2.57004277e+01 + 2.57521588e+01 2.57780852e+01 2.76593404e+01 2.77115046e+01 + 4.47116528e+01 7.82119815e+01 7.82571912e+01 1.10064727e+02 + 2.30499943e+02 2.30529296e+02 2.64381651e+02 3.85760190e+02 + 3.85783442e+02 3.85795069e+02 6.31908708e+02 6.88405958e+02 + 6.88420228e+02 1.54629201e+03] +beta-B3u nocc = 1 HOMO = -0.582393166130308 LUMO = 0.258625374157335 + mo_energy = [-5.82393166e-01 2.58625374e-01 1.02580847e+00 1.83819559e+00 + 1.84627805e+00 2.89123666e+00 5.01452833e+00 5.02832139e+00 + 7.30424669e+00 9.03580926e+00 9.06328250e+00 9.07247450e+00 + 1.18304069e+01 1.18517569e+01 1.80044126e+01 2.57295066e+01 + 2.57683580e+01 2.57813289e+01 2.76919335e+01 2.77180309e+01 + 4.47551346e+01 7.82402370e+01 7.82628427e+01 1.10102661e+02 + 2.30518290e+02 2.30532965e+02 2.64408273e+02 3.85773269e+02 + 3.85790709e+02 3.85796523e+02 6.31924379e+02 6.88414876e+02 + 6.88422012e+02 1.54629950e+03] +multiplicity = 2.0024982 2S+1 = 3.001665 +E1 = -103.37687567602404 Ecoul = 28.5608798675304 +cycle= 2 E= -74.8159958084936 delta_E= -0.0205 |g|= 0.0786 |ddm|= 0.114 + CPU time for cycle= 2 3.88 sec, wall time 0.98 sec +diis-norm(errvec)=0.1112 +diis-c [-0.01202249 0.06350852 0.93649148] +alpha HOMO (B3u) = -0.602990330449874 LUMO (Ag) = 0.102423531968515 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.40689191486541 LUMO = 0.102423531968515 + mo_energy = [-2.06824994e+01 -1.40689191e+00 1.02423532e-01 5.72203793e-01 + 7.81125622e-01 8.10935982e-01 2.02856133e+00 2.28673972e+00 + 2.34743366e+00 4.48484508e+00 4.52702616e+00 4.54130510e+00 + 5.71722416e+00 5.79592984e+00 6.07771386e+00 1.22619244e+01 + 1.23302259e+01 1.23531159e+01 1.36992421e+01 1.37846385e+01 + 1.71904866e+01 1.98392680e+01 1.98927370e+01 1.99249998e+01 + 1.99357848e+01 3.08689371e+01 3.09450583e+01 3.09705020e+01 + 3.27908142e+01 3.28692369e+01 4.56836437e+01 8.03623536e+01 + 8.04220955e+01 1.11943289e+02 1.22922630e+02 1.22973013e+02 + 1.22989819e+02 1.97425483e+02 1.97464270e+02 2.56148889e+02 + 4.51554885e+02 4.51577544e+02 4.51585098e+02 4.84357697e+02 + 4.84379514e+02 5.67658153e+02 1.22230088e+03 1.22231100e+03 + 1.26936093e+03 4.06665699e+03] +alpha-B1g nocc = 0 + mo_energy = [8.02906089e-01 2.33150675e+00 4.50933964e+00 4.53772381e+00 + 5.77570209e+00 1.23017057e+01 1.23473868e+01 1.37629937e+01 + 1.98686296e+01 1.99115403e+01 1.99330871e+01 3.09133043e+01 + 3.09641376e+01 3.28495145e+01 8.04071343e+01 1.22952014e+02 + 1.22985617e+02 1.97454570e+02 4.51568102e+02 4.51583210e+02 + 4.84374059e+02 1.22230847e+03] +alpha-B2g nocc = 0 + mo_energy = [8.02906089e-01 2.33150675e+00 4.50933964e+00 4.53772381e+00 + 5.77570209e+00 1.23017057e+01 1.23473868e+01 1.37629937e+01 + 1.98686296e+01 1.99115403e+01 1.99330871e+01 3.09133043e+01 + 3.09641376e+01 3.28495145e+01 8.04071343e+01 1.22952014e+02 + 1.22985617e+02 1.97454570e+02 4.51568102e+02 4.51583210e+02 + 4.84374059e+02 1.22230847e+03] +alpha-B3g nocc = 0 + mo_energy = [7.81125622e-01 2.28673972e+00 4.48484508e+00 4.52702616e+00 + 5.71722416e+00 1.22619244e+01 1.23302259e+01 1.36992421e+01 + 1.98392680e+01 1.98927370e+01 1.99249998e+01 3.08689371e+01 + 3.09450583e+01 3.27908142e+01 8.03623536e+01 1.22922630e+02 + 1.22973013e+02 1.97425483e+02 4.51554885e+02 4.51577544e+02 + 4.84357697e+02 1.22230088e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.82969572 5.00450722 9.04817024 9.0838072 11.84830952 + 25.78277265 25.83319713 27.76176817 78.36953542 230.68046894 + 385.93982054 385.95966752 688.58902519] +alpha-B1u nocc = 1 HOMO = -0.694741518799726 LUMO = 0.244178321302636 + mo_energy = [-6.94741519e-01 2.44178321e-01 9.92825994e-01 1.81012706e+00 + 1.84162059e+00 2.85268554e+00 4.96647208e+00 5.02749835e+00 + 7.28078790e+00 9.02166179e+00 9.06891712e+00 9.09277010e+00 + 1.17978543e+01 1.18787087e+01 1.80176306e+01 2.57450747e+01 + 2.58121643e+01 2.58458325e+01 2.77100549e+01 2.77928657e+01 + 4.48174302e+01 7.83308005e+01 7.83927862e+01 1.10208843e+02 + 2.30658359e+02 2.30693735e+02 2.64545665e+02 3.85924938e+02 + 3.85951397e+02 3.85964630e+02 6.32081629e+02 6.88579069e+02 + 6.88595000e+02 1.54646845e+03] +alpha-B2u nocc = 1 HOMO = -0.69474151879968 LUMO = 0.244178321302121 + mo_energy = [-6.94741519e-01 2.44178321e-01 9.92825994e-01 1.81012706e+00 + 1.84162059e+00 2.85268554e+00 4.96647208e+00 5.02749835e+00 + 7.28078790e+00 9.02166179e+00 9.06891712e+00 9.09277010e+00 + 1.17978543e+01 1.18787087e+01 1.80176306e+01 2.57450747e+01 + 2.58121643e+01 2.58458325e+01 2.77100549e+01 2.77928657e+01 + 4.48174302e+01 7.83308005e+01 7.83927862e+01 1.10208843e+02 + 2.30658359e+02 2.30693735e+02 2.64545665e+02 3.85924938e+02 + 3.85951397e+02 3.85964630e+02 6.32081629e+02 6.88579069e+02 + 6.88595000e+02 1.54646845e+03] +alpha-B3u nocc = 1 HOMO = -0.602990330449874 LUMO = 0.257834951123694 + mo_energy = [-6.02990330e-01 2.57834951e-01 1.02855907e+00 1.82969572e+00 + 1.84563511e+00 2.91077725e+00 5.00450722e+00 5.03519948e+00 + 7.35522850e+00 9.04817024e+00 9.08380720e+00 9.09576261e+00 + 1.18483095e+01 1.18888661e+01 1.80961499e+01 2.57827726e+01 + 2.58331971e+01 2.58500470e+01 2.77617682e+01 2.78032437e+01 + 4.48851931e+01 7.83695354e+01 7.84005382e+01 1.10258184e+02 + 2.30680469e+02 2.30698157e+02 2.64577060e+02 3.85939821e+02 + 3.85959668e+02 3.85966284e+02 6.32099103e+02 6.88589025e+02 + 6.88596992e+02 1.54647654e+03] +beta-Ag nocc = 2 HOMO = -1.08316751542963 LUMO = 0.109937747223132 + mo_energy = [-2.06113206e+01 -1.08316752e+00 1.09937747e-01 6.03631635e-01 + 8.31222217e-01 8.35336429e-01 2.08738390e+00 2.40319776e+00 + 2.42083930e+00 4.52206509e+00 4.54867217e+00 4.55755471e+00 + 5.85686637e+00 5.85882728e+00 6.14654992e+00 1.23274515e+01 + 1.23701206e+01 1.23843322e+01 1.38065342e+01 1.38334736e+01 + 1.72440802e+01 1.98785216e+01 1.99206063e+01 1.99459697e+01 + 1.99544431e+01 3.09328470e+01 3.09848318e+01 3.10021801e+01 + 3.28569714e+01 3.29005922e+01 4.57145991e+01 8.03954545e+01 + 8.04382994e+01 1.11958333e+02 1.22952195e+02 1.22991677e+02 + 1.23004846e+02 1.97439109e+02 1.97471066e+02 2.56155512e+02 + 4.51561847e+02 4.51581939e+02 4.51588638e+02 4.84362453e+02 + 4.84381874e+02 5.67660786e+02 1.22230221e+03 1.22231162e+03 + 1.26936181e+03 4.06665717e+03] +beta-B1g nocc = 0 + mo_energy = [8.31563693e-01 2.40635711e+00 4.53757525e+00 4.55533382e+00 + 5.85742719e+00 1.23523472e+01 1.23807799e+01 1.38266374e+01 + 1.99016393e+01 1.99353913e+01 1.99523238e+01 3.09631606e+01 + 3.09978421e+01 3.28896344e+01 8.04275710e+01 1.22975222e+02 + 1.23001553e+02 1.97463073e+02 4.51573567e+02 4.51586963e+02 + 4.84377018e+02 1.22230927e+03] +beta-B2g nocc = 0 + mo_energy = [8.31563693e-01 2.40635711e+00 4.53757525e+00 4.55533382e+00 + 5.85742719e+00 1.23523472e+01 1.23807799e+01 1.38266374e+01 + 1.99016393e+01 1.99353913e+01 1.99523238e+01 3.09631606e+01 + 3.09978421e+01 3.28896344e+01 8.04275710e+01 1.22975222e+02 + 1.23001553e+02 1.97463073e+02 4.51573567e+02 4.51586963e+02 + 4.84377018e+02 1.22230927e+03] +beta-B3g nocc = 0 + mo_energy = [8.35336429e-01 2.42083930e+00 4.52206509e+00 4.54867217e+00 + 5.85882728e+00 1.23274515e+01 1.23701206e+01 1.38065342e+01 + 1.98785216e+01 1.99206063e+01 1.99459697e+01 3.09328470e+01 + 3.09848318e+01 3.28569714e+01 8.03954545e+01 1.22952195e+02 + 1.22991677e+02 1.97439109e+02 4.51561847e+02 4.51581939e+02 + 4.84362453e+02 1.22230221e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85109647 5.05781362 9.07822332 9.10411534 11.91310707 + 25.82695472 25.86411732 27.81478364 78.39809608 230.69032213 + 385.94767399 385.9652898 688.59149882] +beta-B1u nocc = 0 + mo_energy = [7.99371945e-02 3.28130447e-01 1.10695107e+00 1.84175490e+00 + 1.85674811e+00 2.97097370e+00 5.04278635e+00 5.06683740e+00 + 7.38139759e+00 9.05890175e+00 9.09330888e+00 9.11061170e+00 + 1.18890620e+01 1.19275518e+01 1.80896400e+01 2.57991575e+01 + 2.58486190e+01 2.58734259e+01 2.77839088e+01 2.78333352e+01 + 4.48591980e+01 7.83702898e+01 7.84147871e+01 1.10228641e+02 + 2.30671929e+02 2.30701359e+02 2.64553724e+02 3.85934464e+02 + 3.85957949e+02 3.85969694e+02 6.32084468e+02 6.88582505e+02 + 6.88596896e+02 1.54646927e+03] +beta-B2u nocc = 0 + mo_energy = [7.99371945e-02 3.28130447e-01 1.10695107e+00 1.84175490e+00 + 1.85674811e+00 2.97097370e+00 5.04278635e+00 5.06683740e+00 + 7.38139759e+00 9.05890175e+00 9.09330888e+00 9.11061170e+00 + 1.18890620e+01 1.19275518e+01 1.80896400e+01 2.57991575e+01 + 2.58486190e+01 2.58734259e+01 2.77839088e+01 2.78333352e+01 + 4.48591980e+01 7.83702898e+01 7.84147871e+01 1.10228641e+02 + 2.30671929e+02 2.30701359e+02 2.64553724e+02 3.85934464e+02 + 3.85957949e+02 3.85969694e+02 6.32084468e+02 6.88582505e+02 + 6.88596896e+02 1.54646927e+03] +beta-B3u nocc = 1 HOMO = -0.526356612936231 LUMO = 0.263940514465006 + mo_energy = [-5.26356613e-01 2.63940514e-01 1.04713500e+00 1.85109647e+00 + 1.85863004e+00 2.93781542e+00 5.05781362e+00 5.06984673e+00 + 7.38409632e+00 9.07822332e+00 9.10411534e+00 9.11277923e+00 + 1.19131071e+01 1.19323702e+01 1.81204218e+01 2.58269547e+01 + 2.58641173e+01 2.58765304e+01 2.78147836e+01 2.78395236e+01 + 4.49008729e+01 7.83980961e+01 7.84203520e+01 1.10266129e+02 + 2.30690322e+02 2.30705038e+02 2.64580384e+02 3.85947674e+02 + 3.85965290e+02 3.85971162e+02 6.32100248e+02 6.88591499e+02 + 6.88598696e+02 1.54647682e+03] +multiplicity = 2.0051885 2S+1 = 3.003457 +E1 = -103.21378753410673 Ecoul = 28.395427327105864 +cycle= 3 E= -74.8183602070009 delta_E= -0.00236 |g|= 0.0241 |ddm|= 0.058 + CPU time for cycle= 3 3.87 sec, wall time 0.97 sec +diis-norm(errvec)=0.0341425 +diis-c [-6.64717493e-04 -8.24774553e-02 -1.69328043e-02 1.09941026e+00] +alpha HOMO (B3u) = -0.607882611275704 LUMO (Ag) = 0.103046586997265 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41448742773783 LUMO = 0.103046586997265 + mo_energy = [-2.07056436e+01 -1.41448743e+00 1.03046587e-01 5.72703756e-01 + 7.82623585e-01 8.12916753e-01 2.02699017e+00 2.28380577e+00 + 2.34625930e+00 4.48533377e+00 4.52802517e+00 4.54253071e+00 + 5.71125783e+00 5.79063362e+00 6.07227973e+00 1.22584538e+01 + 1.23260965e+01 1.23488257e+01 1.36900223e+01 1.37742414e+01 + 1.71792839e+01 1.98369120e+01 1.98895704e+01 1.99214261e+01 + 1.99320887e+01 3.08594199e+01 3.09333530e+01 3.09581111e+01 + 3.27774277e+01 3.28535400e+01 4.56669459e+01 8.03447056e+01 + 8.04020656e+01 1.11922378e+02 1.22905086e+02 1.22953191e+02 + 1.22969250e+02 1.97403683e+02 1.97440663e+02 2.56124515e+02 + 4.51531083e+02 4.51552560e+02 4.51559722e+02 4.84331635e+02 + 4.84352339e+02 5.67630511e+02 1.22227057e+03 1.22228014e+03 + 1.26932999e+03 4.06662295e+03] +alpha-B1g nocc = 0 + mo_energy = [8.04690699e-01 2.32977607e+00 4.51009633e+00 4.53888991e+00 + 5.77016852e+00 1.22978187e+01 1.23431339e+01 1.37528444e+01 + 1.98658075e+01 1.99081288e+01 1.99294210e+01 3.09024866e+01 + 3.09519161e+01 3.28343609e+01 8.03876794e+01 1.22933134e+02 + 1.22965234e+02 1.97431405e+02 4.51543609e+02 4.51557932e+02 + 4.84347159e+02 1.22227775e+03] +alpha-B2g nocc = 0 + mo_energy = [8.04690699e-01 2.32977607e+00 4.51009633e+00 4.53888991e+00 + 5.77016852e+00 1.22978187e+01 1.23431339e+01 1.37528444e+01 + 1.98658075e+01 1.99081288e+01 1.99294210e+01 3.09024866e+01 + 3.09519161e+01 3.28343609e+01 8.03876794e+01 1.22933134e+02 + 1.22965234e+02 1.97431405e+02 4.51543609e+02 4.51557932e+02 + 4.84347159e+02 1.22227775e+03] +alpha-B3g nocc = 0 + mo_energy = [7.82623585e-01 2.28380577e+00 4.48533377e+00 4.52802517e+00 + 5.71125783e+00 1.22584538e+01 1.23260965e+01 1.36900223e+01 + 1.98369120e+01 1.98895704e+01 1.99214261e+01 3.08594199e+01 + 3.09333530e+01 3.27774277e+01 8.03447056e+01 1.22905086e+02 + 1.22953191e+02 1.97403683e+02 4.51531083e+02 4.51552560e+02 + 4.84331635e+02 1.22227057e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.83109099 5.00313498 9.04794323 9.08366423 11.84195981 + 25.77575963 25.82505481 27.74954678 78.35136375 230.65772746 + 385.91750523 385.93632696 688.56126546] +alpha-B1u nocc = 1 HOMO = -0.707188771469454 LUMO = 0.243706252455171 + mo_energy = [-7.07188771e-01 2.43706252e-01 9.90670603e-01 1.81113705e+00 + 1.84330623e+00 2.84814318e+00 4.96478078e+00 5.02638835e+00 + 7.27308173e+00 9.02144348e+00 9.06872558e+00 9.09266575e+00 + 1.17920545e+01 1.18720944e+01 1.80057668e+01 2.57389810e+01 + 2.58044790e+01 2.58374253e+01 2.76992904e+01 2.77798193e+01 + 4.48010852e+01 7.83142263e+01 7.83736789e+01 1.10188402e+02 + 2.30636693e+02 2.30670356e+02 2.64521348e+02 3.85903396e+02 + 3.85928483e+02 3.85941034e+02 6.32053524e+02 6.88551840e+02 + 6.88566924e+02 1.54643678e+03] +alpha-B2u nocc = 1 HOMO = -0.707188771469496 LUMO = 0.243706252454995 + mo_energy = [-7.07188771e-01 2.43706252e-01 9.90670603e-01 1.81113705e+00 + 1.84330623e+00 2.84814318e+00 4.96478078e+00 5.02638835e+00 + 7.27308173e+00 9.02144348e+00 9.06872558e+00 9.09266575e+00 + 1.17920545e+01 1.18720944e+01 1.80057668e+01 2.57389810e+01 + 2.58044790e+01 2.58374253e+01 2.76992904e+01 2.77798193e+01 + 4.48010852e+01 7.83142263e+01 7.83736789e+01 1.10188402e+02 + 2.30636693e+02 2.30670356e+02 2.64521348e+02 3.85903396e+02 + 3.85928483e+02 3.85941034e+02 6.32053524e+02 6.88551840e+02 + 6.88566924e+02 1.54643678e+03] +alpha-B3u nocc = 1 HOMO = -0.607882611275704 LUMO = 0.258022676215856 + mo_energy = [-6.07882611e-01 2.58022676e-01 1.02798489e+00 1.83109099e+00 + 1.84742965e+00 2.90766163e+00 5.00313498e+00 5.03419012e+00 + 7.34765297e+00 9.04794323e+00 9.08366423e+00 9.09567273e+00 + 1.18419598e+01 1.18821750e+01 1.80828754e+01 2.57757596e+01 + 2.58250548e+01 2.58415530e+01 2.77495468e+01 2.77899306e+01 + 4.48666359e+01 7.83513638e+01 7.83811227e+01 1.10235668e+02 + 2.30657727e+02 2.30674566e+02 2.64551242e+02 3.85917505e+02 + 3.85936327e+02 3.85942603e+02 6.32070098e+02 6.88561265e+02 + 6.88568810e+02 1.54644443e+03] +beta-Ag nocc = 2 HOMO = -1.07920367411265 LUMO = 0.110167086986897 + mo_energy = [-2.06315997e+01 -1.07920367e+00 1.10167087e-01 6.04648456e-01 + 8.30051839e-01 8.35013752e-01 2.08844695e+00 2.40184440e+00 + 2.42100076e+00 4.52260439e+00 4.54877718e+00 4.55749954e+00 + 5.85413770e+00 5.85741123e+00 6.14447677e+00 1.23262519e+01 + 1.23671134e+01 1.23807294e+01 1.38004704e+01 1.38255481e+01 + 1.72355434e+01 1.98774829e+01 1.99181811e+01 1.99427545e+01 + 1.99509717e+01 3.09255150e+01 3.09748332e+01 3.09913138e+01 + 3.28453113e+01 3.28864748e+01 4.56994725e+01 8.03786241e+01 + 8.04191071e+01 1.11938272e+02 1.22935259e+02 1.22972516e+02 + 1.22984951e+02 1.97417715e+02 1.97447898e+02 2.56131621e+02 + 4.51538211e+02 4.51557148e+02 4.51563463e+02 4.84336639e+02 + 4.84354963e+02 5.67633442e+02 1.22227207e+03 1.22228094e+03 + 1.26933107e+03 4.06662324e+03] +beta-B1g nocc = 0 + mo_energy = [8.30589483e-01 2.40544669e+00 4.53786883e+00 4.55531952e+00 + 5.85511272e+00 1.23500889e+01 1.23773258e+01 1.38191895e+01 + 1.98998272e+01 1.99325014e+01 1.99489162e+01 3.09542614e+01 + 3.09871917e+01 3.28761165e+01 8.04089551e+01 1.22956983e+02 + 1.22981842e+02 1.97440341e+02 4.51549256e+02 4.51561884e+02 + 4.84350379e+02 1.22227872e+03] +beta-B2g nocc = 0 + mo_energy = [8.30589483e-01 2.40544669e+00 4.53786883e+00 4.55531952e+00 + 5.85511272e+00 1.23500889e+01 1.23773258e+01 1.38191895e+01 + 1.98998272e+01 1.99325014e+01 1.99489162e+01 3.09542614e+01 + 3.09871917e+01 3.28761165e+01 8.04089551e+01 1.22956983e+02 + 1.22981842e+02 1.97440341e+02 4.51549256e+02 4.51561884e+02 + 4.84350379e+02 1.22227872e+03] +beta-B3g nocc = 0 + mo_energy = [8.35013752e-01 2.42100076e+00 4.52260439e+00 4.54877718e+00 + 5.85741123e+00 1.23262519e+01 1.23671134e+01 1.38004704e+01 + 1.98774829e+01 1.99181811e+01 1.99427545e+01 3.09255150e+01 + 3.09748332e+01 3.28453113e+01 8.03786241e+01 1.22935259e+02 + 1.22972516e+02 1.97417715e+02 4.51538211e+02 4.51557148e+02 + 4.84336639e+02 1.22227207e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85104882 5.05725969 9.07829417 9.10364469 11.90919598 + 25.82162261 25.85716301 27.80460412 78.38083467 230.66791628 + 385.92553556 385.942152 688.56392623] +beta-B1u nocc = 0 + mo_energy = [7.87718694e-02 3.27941418e-01 1.10625321e+00 1.84182350e+00 + 1.85659615e+00 2.96846969e+00 5.04301606e+00 5.06576393e+00 + 7.37622635e+00 9.05939406e+00 9.09306101e+00 9.11000932e+00 + 1.18864863e+01 1.19228311e+01 1.80800503e+01 2.57950783e+01 + 2.58423339e+01 2.58660747e+01 2.77754260e+01 2.78221566e+01 + 4.48442912e+01 7.83545983e+01 7.83965986e+01 1.10208977e+02 + 2.30650570e+02 2.30678331e+02 2.64529846e+02 3.85913079e+02 + 3.85935227e+02 3.85946307e+02 6.32056636e+02 6.88555454e+02 + 6.88569012e+02 1.54643777e+03] +beta-B2u nocc = 0 + mo_energy = [7.87718694e-02 3.27941418e-01 1.10625321e+00 1.84182350e+00 + 1.85659615e+00 2.96846969e+00 5.04301606e+00 5.06576393e+00 + 7.37622635e+00 9.05939406e+00 9.09306101e+00 9.11000932e+00 + 1.18864863e+01 1.19228311e+01 1.80800503e+01 2.57950783e+01 + 2.58423339e+01 2.58660747e+01 2.77754260e+01 2.78221566e+01 + 4.48442912e+01 7.83545983e+01 7.83965986e+01 1.10208977e+02 + 2.30650570e+02 2.30678331e+02 2.64529846e+02 3.85913079e+02 + 3.85935227e+02 3.85946307e+02 6.32056636e+02 6.88555454e+02 + 6.88569012e+02 1.54643777e+03] +beta-B3u nocc = 1 HOMO = -0.527596920401095 LUMO = 0.264562432229373 + mo_energy = [-5.27596920e-01 2.64562432e-01 1.04770196e+00 1.85104882e+00 + 1.85843645e+00 2.93612970e+00 5.05725969e+00 5.06859292e+00 + 7.37831344e+00 9.07829417e+00 9.10364469e+00 9.11213327e+00 + 1.19091960e+01 1.19273783e+01 1.81089672e+01 2.58216226e+01 + 2.58571630e+01 2.58690476e+01 2.78046041e+01 2.78280151e+01 + 4.48836438e+01 7.83808347e+01 7.84018570e+01 1.10244403e+02 + 2.30667916e+02 2.30681803e+02 2.64555026e+02 3.85925536e+02 + 3.85942152e+02 3.85947693e+02 6.32071525e+02 6.88563926e+02 + 6.88570708e+02 1.54644489e+03] +multiplicity = 2.0073613 2S+1 = 3.0049035 +E1 = -103.25095633126588 Ecoul = 28.43209863702208 +cycle= 4 E= -74.8188576942438 delta_E= -0.000497 |g|= 0.00843 |ddm|= 0.0184 + CPU time for cycle= 4 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=0.0119167 +diis-c [-5.82464926e-05 3.13850009e-02 -1.00774634e-02 -5.70565647e-01 + 1.54925811e+00] +alpha HOMO (B3u) = -0.609952817157044 LUMO (Ag) = 0.10307415057609 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41728569965529 LUMO = 0.10307415057609 + mo_energy = [-2.07073150e+01 -1.41728570e+00 1.03074151e-01 5.72537902e-01 + 7.82924670e-01 8.13560270e-01 2.02611869e+00 2.28290235e+00 + 2.34574682e+00 4.48475284e+00 4.52783755e+00 4.54251604e+00 + 5.70953256e+00 5.78884290e+00 6.07076974e+00 1.22574333e+01 + 1.23247765e+01 1.23474477e+01 1.36886118e+01 1.37721554e+01 + 1.71777694e+01 1.98360328e+01 1.98884333e+01 1.99201911e+01 + 1.99308308e+01 3.08587829e+01 3.09316938e+01 3.09561400e+01 + 3.27768189e+01 3.28518373e+01 4.56659485e+01 8.03447565e+01 + 8.04010246e+01 1.11921912e+02 1.22905543e+02 1.22952605e+02 + 1.22968323e+02 1.97404010e+02 1.97440185e+02 2.56124408e+02 + 4.51531657e+02 4.51552622e+02 4.51559615e+02 4.84332010e+02 + 4.84352237e+02 5.67630616e+02 1.22227094e+03 1.22228028e+03 + 1.26933022e+03 4.06662327e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05197882e-01 2.32912142e+00 4.50972296e+00 4.53882986e+00 + 5.76835932e+00 1.22966011e+01 1.23417685e+01 1.37508945e+01 + 1.98647720e+01 1.99069293e+01 1.99281684e+01 3.09012377e+01 + 3.09500216e+01 3.28329087e+01 8.03868991e+01 1.22932979e+02 + 1.22964392e+02 1.97431123e+02 4.51543884e+02 4.51557867e+02 + 4.84347174e+02 1.22227794e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05197882e-01 2.32912142e+00 4.50972296e+00 4.53882986e+00 + 5.76835932e+00 1.22966011e+01 1.23417685e+01 1.37508945e+01 + 1.98647720e+01 1.99069293e+01 1.99281684e+01 3.09012377e+01 + 3.09500216e+01 3.28329087e+01 8.03868991e+01 1.22932979e+02 + 1.22964392e+02 1.97431123e+02 4.51543884e+02 4.51557867e+02 + 4.84347174e+02 1.22227794e+03] +alpha-B3g nocc = 0 + mo_energy = [7.82924670e-01 2.28290235e+00 4.48475284e+00 4.52783755e+00 + 5.70953256e+00 1.22574333e+01 1.23247765e+01 1.36886118e+01 + 1.98360328e+01 1.98884333e+01 1.99201911e+01 3.08587829e+01 + 3.09316938e+01 3.27768189e+01 8.03447565e+01 1.22905543e+02 + 1.22952605e+02 1.97404010e+02 4.51531657e+02 4.51552622e+02 + 4.84332010e+02 1.22227094e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.83120205 5.00236186 9.0471838 9.08307324 11.84037669 + 25.77458371 25.82340271 27.7480904 78.3507793 230.65773401 + 385.9178632 385.93623412 688.56148063] +alpha-B1u nocc = 1 HOMO = -0.710449648461712 LUMO = 0.243223930151931 + mo_energy = [-7.10449648e-01 2.43223930e-01 9.89585877e-01 1.81096294e+00 + 1.84362927e+00 2.84670654e+00 4.96391179e+00 5.02572194e+00 + 7.27165001e+00 9.02061314e+00 9.06805385e+00 9.09213066e+00 + 1.17908118e+01 1.18703533e+01 1.80046983e+01 2.57382109e+01 + 2.58030162e+01 2.58356660e+01 2.76985384e+01 2.77779725e+01 + 4.48005756e+01 7.83143800e+01 7.83726649e+01 1.10188337e+02 + 2.30637178e+02 2.30670079e+02 2.64521517e+02 3.85904094e+02 + 3.85928578e+02 3.85940829e+02 6.32053794e+02 6.88552279e+02 + 6.88567005e+02 1.54643709e+03] +alpha-B2u nocc = 1 HOMO = -0.710449648461687 LUMO = 0.243223930151701 + mo_energy = [-7.10449648e-01 2.43223930e-01 9.89585877e-01 1.81096294e+00 + 1.84362927e+00 2.84670654e+00 4.96391179e+00 5.02572194e+00 + 7.27165001e+00 9.02061314e+00 9.06805385e+00 9.09213066e+00 + 1.17908118e+01 1.18703533e+01 1.80046983e+01 2.57382109e+01 + 2.58030162e+01 2.58356660e+01 2.76985384e+01 2.77779725e+01 + 4.48005756e+01 7.83143800e+01 7.83726649e+01 1.10188337e+02 + 2.30637178e+02 2.30670079e+02 2.64521517e+02 3.85904094e+02 + 3.85928578e+02 3.85940829e+02 6.32053794e+02 6.88552279e+02 + 6.88567005e+02 1.54643709e+03] +alpha-B3u nocc = 1 HOMO = -0.609952817157044 LUMO = 0.257976374368894 + mo_energy = [-6.09952817e-01 2.57976374e-01 1.02757280e+00 1.83120205e+00 + 1.84783136e+00 2.90671315e+00 5.00236186e+00 5.03356839e+00 + 7.34611237e+00 9.04718380e+00 9.08307324e+00 9.09515754e+00 + 1.18403767e+01 1.18803894e+01 1.80810420e+01 2.57745837e+01 + 2.58234027e+01 2.58397590e+01 2.77480904e+01 2.77879593e+01 + 4.48650735e+01 7.83507793e+01 7.83799678e+01 1.10234662e+02 + 2.30657734e+02 2.30674196e+02 2.64550752e+02 3.85917863e+02 + 3.85936234e+02 3.85942361e+02 6.32069986e+02 6.88561481e+02 + 6.88568848e+02 1.54644457e+03] +beta-Ag nocc = 2 HOMO = -1.07633252114555 LUMO = 0.110130107785948 + mo_energy = [-2.06298737e+01 -1.07633252e+00 1.10130108e-01 6.04782033e-01 + 8.28913920e-01 8.34213992e-01 2.08888899e+00 2.40145971e+00 + 2.42039916e+00 4.52161860e+00 4.54802556e+00 4.55681444e+00 + 5.85461058e+00 5.85739723e+00 6.14492732e+00 1.23257448e+01 + 1.23664169e+01 1.23799721e+01 1.38006828e+01 1.38256732e+01 + 1.72358888e+01 1.98768216e+01 1.99172999e+01 1.99417685e+01 + 1.99499552e+01 3.09258199e+01 3.09743751e+01 3.09906131e+01 + 3.28457439e+01 3.28862189e+01 4.56997971e+01 8.03792617e+01 + 8.04188711e+01 1.11938665e+02 1.22936150e+02 1.22972512e+02 + 1.22984654e+02 1.97418427e+02 1.97447899e+02 2.56132079e+02 + 4.51538965e+02 4.51557429e+02 4.51563587e+02 4.84337312e+02 + 4.84355193e+02 5.67633932e+02 1.22227267e+03 1.22228131e+03 + 1.26933157e+03 4.06662373e+03] +beta-B1g nocc = 0 + mo_energy = [8.29625793e-01 2.40517987e+00 4.53702479e+00 4.55461849e+00 + 5.85553210e+00 1.23494695e+01 1.23765837e+01 1.38193419e+01 + 1.98990381e+01 1.99315566e+01 1.99479071e+01 3.09541147e+01 + 3.09865511e+01 3.28760229e+01 8.04089296e+01 1.22957349e+02 + 1.22981618e+02 1.97440516e+02 4.51549733e+02 4.51562048e+02 + 4.84350718e+02 1.22227915e+03] +beta-B2g nocc = 0 + mo_energy = [8.29625793e-01 2.40517987e+00 4.53702479e+00 4.55461849e+00 + 5.85553210e+00 1.23494695e+01 1.23765837e+01 1.38193419e+01 + 1.98990381e+01 1.99315566e+01 1.99479071e+01 3.09541147e+01 + 3.09865511e+01 3.28760229e+01 8.04089296e+01 1.22957349e+02 + 1.22981618e+02 1.97440516e+02 4.51549733e+02 4.51562048e+02 + 4.84350718e+02 1.22227915e+03] +beta-B3g nocc = 0 + mo_energy = [8.34213992e-01 2.42039916e+00 4.52161860e+00 4.54802556e+00 + 5.85739723e+00 1.23257448e+01 1.23664169e+01 1.38006828e+01 + 1.98768216e+01 1.99172999e+01 1.99417685e+01 3.09258199e+01 + 3.09743751e+01 3.28457439e+01 8.03792617e+01 1.22936150e+02 + 1.22972512e+02 1.97418427e+02 4.51538965e+02 4.51557429e+02 + 4.84337312e+02 1.22227267e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85033339 5.05663804 9.07740081 9.10284195 11.90894046 + 25.82117548 25.85632381 27.80453641 78.38099387 230.66825901 + 385.92607449 385.94227288 688.56437885] +beta-B1u nocc = 0 + mo_energy = [7.83298167e-02 3.28153126e-01 1.10632518e+00 1.84097463e+00 + 1.85592800e+00 2.96830182e+00 5.04227533e+00 5.06517369e+00 + 7.37619244e+00 9.05844380e+00 9.09221854e+00 9.10923171e+00 + 1.18863421e+01 1.19225016e+01 1.80802915e+01 2.57949463e+01 + 2.58416541e+01 2.58651425e+01 2.77758158e+01 2.78218255e+01 + 4.48447950e+01 7.83553495e+01 7.83964107e+01 1.10209624e+02 + 2.30651338e+02 2.30678421e+02 2.64530515e+02 3.85913933e+02 + 3.85935522e+02 3.85946324e+02 6.32057258e+02 6.88556115e+02 + 6.88569340e+02 1.54643833e+03] +beta-B2u nocc = 0 + mo_energy = [7.83298167e-02 3.28153126e-01 1.10632518e+00 1.84097463e+00 + 1.85592800e+00 2.96830182e+00 5.04227533e+00 5.06517369e+00 + 7.37619244e+00 9.05844380e+00 9.09221854e+00 9.10923171e+00 + 1.18863421e+01 1.19225016e+01 1.80802915e+01 2.57949463e+01 + 2.58416541e+01 2.58651425e+01 2.77758158e+01 2.78218255e+01 + 4.48447950e+01 7.83553495e+01 7.83964107e+01 1.10209624e+02 + 2.30651338e+02 2.30678421e+02 2.64530515e+02 3.85913933e+02 + 3.85935522e+02 3.85946324e+02 6.32057258e+02 6.88556115e+02 + 6.88569340e+02 1.54643833e+03] +beta-B3u nocc = 1 HOMO = -0.524079654866313 LUMO = 0.265225725421222 + mo_energy = [-5.24079655e-01 2.65225725e-01 1.04891301e+00 1.85033339e+00 + 1.85777923e+00 2.93713483e+00 5.05663804e+00 5.06800629e+00 + 7.37882236e+00 9.07740081e+00 9.10284195e+00 9.11136425e+00 + 1.19089405e+01 1.19270227e+01 1.81089670e+01 2.58211755e+01 + 2.58563238e+01 2.58680849e+01 2.78045364e+01 2.78275979e+01 + 4.48834167e+01 7.83809939e+01 7.84015546e+01 1.10244265e+02 + 2.30668259e+02 2.30681810e+02 2.64555102e+02 3.85926074e+02 + 3.85942273e+02 3.85947675e+02 6.32071789e+02 6.88564379e+02 + 6.88570995e+02 1.54644528e+03] +multiplicity = 2.0086944 2S+1 = 3.0057907 +E1 = -103.25387527224618 Ecoul = 28.43493400412762 +cycle= 5 E= -74.8189412681186 delta_E= -8.36e-05 |g|= 0.00236 |ddm|= 0.0127 + CPU time for cycle= 5 3.88 sec, wall time 0.97 sec +diis-norm(errvec)=0.00334284 +diis-c [-2.06936518e-06 -3.59289248e-03 4.15486812e-03 1.41814930e-01 + -6.66342623e-01 1.52396572e+00] +alpha HOMO (B3u) = -0.611092803156264 LUMO (Ag) = 0.103089722300002 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41808831809047 LUMO = 0.103089722300002 + mo_energy = [-2.07073070e+01 -1.41808832e+00 1.03089722e-01 5.72500089e-01 + 7.83034345e-01 8.13787062e-01 2.02593505e+00 2.28291130e+00 + 2.34560622e+00 4.48472882e+00 4.52784093e+00 4.54252277e+00 + 5.70943772e+00 5.78840321e+00 6.07056183e+00 1.22575842e+01 + 1.23246913e+01 1.23472725e+01 1.36887415e+01 1.37718350e+01 + 1.71777470e+01 1.98362217e+01 1.98884641e+01 1.99201121e+01 + 1.99307128e+01 3.08592231e+01 3.09317183e+01 3.09560164e+01 + 3.27772028e+01 3.28517457e+01 4.56661277e+01 8.03452504e+01 + 8.04011197e+01 1.11922187e+02 1.22906169e+02 1.22952879e+02 + 1.22968477e+02 1.97404473e+02 1.97440373e+02 2.56124695e+02 + 4.51532128e+02 4.51552922e+02 4.51559857e+02 4.84332379e+02 + 4.84352443e+02 5.67630874e+02 1.22227120e+03 1.22228046e+03 + 1.26933042e+03 4.06662342e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05389408e-01 2.32901905e+00 4.50971808e+00 4.53883603e+00 + 5.76801587e+00 1.22966204e+01 1.23416163e+01 1.37506979e+01 + 1.98648778e+01 1.99068975e+01 1.99280602e+01 3.09014407e+01 + 3.09499354e+01 3.28329442e+01 8.03870980e+01 1.22933401e+02 + 1.22964576e+02 1.97431381e+02 4.51544255e+02 4.51558123e+02 + 4.84347422e+02 1.22227814e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05389408e-01 2.32901905e+00 4.50971808e+00 4.53883603e+00 + 5.76801587e+00 1.22966204e+01 1.23416163e+01 1.37506979e+01 + 1.98648778e+01 1.99068975e+01 1.99280602e+01 3.09014407e+01 + 3.09499354e+01 3.28329442e+01 8.03870980e+01 1.22933401e+02 + 1.22964576e+02 1.97431381e+02 4.51544255e+02 4.51558123e+02 + 4.84347422e+02 1.22227814e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83034345e-01 2.28291130e+00 4.48472882e+00 4.52784093e+00 + 5.70943772e+00 1.22575842e+01 1.23246913e+01 1.36887415e+01 + 1.98362217e+01 1.98884641e+01 1.99201121e+01 3.08592231e+01 + 3.09317183e+01 3.27772028e+01 8.03452504e+01 1.22906169e+02 + 1.22952879e+02 1.97404473e+02 4.51532128e+02 4.51552922e+02 + 4.84332379e+02 1.22227120e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.83126669 5.00231797 9.04717293 9.0830178 11.84029625 + 25.77477849 25.82335734 27.74818654 78.35108457 230.65808002 + 385.9183115 385.93653301 688.56175881] +alpha-B1u nocc = 1 HOMO = -0.710985405749949 LUMO = 0.243188958474901 + mo_energy = [-7.10985406e-01 2.43188958e-01 9.89455535e-01 1.81096053e+00 + 1.84373373e+00 2.84657832e+00 4.96393946e+00 5.02562876e+00 + 7.27163094e+00 9.02062506e+00 9.06801895e+00 9.09206156e+00 + 1.17909451e+01 1.18701333e+01 1.80048688e+01 2.57385718e+01 + 2.58030735e+01 2.58355573e+01 2.76989232e+01 2.77778855e+01 + 4.48009160e+01 7.83149430e+01 7.83728113e+01 1.10188735e+02 + 2.30637684e+02 2.30670328e+02 2.64521881e+02 3.85904653e+02 + 3.85928939e+02 3.85941090e+02 6.32054087e+02 6.88552633e+02 + 6.88567238e+02 1.54643731e+03] +alpha-B2u nocc = 1 HOMO = -0.71098540575002 LUMO = 0.243188958474724 + mo_energy = [-7.10985406e-01 2.43188958e-01 9.89455535e-01 1.81096053e+00 + 1.84373373e+00 2.84657832e+00 4.96393946e+00 5.02562876e+00 + 7.27163094e+00 9.02062506e+00 9.06801895e+00 9.09206156e+00 + 1.17909451e+01 1.18701333e+01 1.80048688e+01 2.57385718e+01 + 2.58030735e+01 2.58355573e+01 2.76989232e+01 2.77778855e+01 + 4.48009160e+01 7.83149430e+01 7.83728113e+01 1.10188735e+02 + 2.30637684e+02 2.30670328e+02 2.64521881e+02 3.85904653e+02 + 3.85928939e+02 3.85941090e+02 6.32054087e+02 6.88552633e+02 + 6.88567238e+02 1.54643731e+03] +alpha-B3u nocc = 1 HOMO = -0.611092803156264 LUMO = 0.257942650648858 + mo_energy = [-6.11092803e-01 2.57942651e-01 1.02736153e+00 1.83126669e+00 + 1.84794912e+00 2.90639662e+00 5.00231797e+00 5.03345769e+00 + 7.34576875e+00 9.04717293e+00 9.08301780e+00 9.09508365e+00 + 1.18402963e+01 1.18801209e+01 1.80807905e+01 2.57747785e+01 + 2.58233573e+01 2.58396289e+01 2.77481865e+01 2.77878096e+01 + 4.48649952e+01 7.83510846e+01 7.83800606e+01 1.10234727e+02 + 2.30658080e+02 2.30674412e+02 2.64550892e+02 3.85918312e+02 + 3.85936533e+02 3.85942610e+02 6.32070148e+02 6.88561759e+02 + 6.88569064e+02 1.54644472e+03] +beta-Ag nocc = 2 HOMO = -1.07553533069002 LUMO = 0.110078105381233 + mo_energy = [-2.06290714e+01 -1.07553533e+00 1.10078105e-01 6.04762073e-01 + 8.28566652e-01 8.34023087e-01 2.08905680e+00 2.40164297e+00 + 2.42034571e+00 4.52144182e+00 4.54787178e+00 4.55666786e+00 + 5.85518234e+00 5.85766880e+00 6.14528100e+00 1.23259600e+01 + 1.23665740e+01 1.23801082e+01 1.38011905e+01 1.38262332e+01 + 1.72363922e+01 1.98770168e+01 1.99174089e+01 1.99418167e+01 + 1.99499816e+01 3.09264699e+01 3.09748131e+01 3.09909764e+01 + 3.28463729e+01 3.28866791e+01 4.57003228e+01 8.03798886e+01 + 8.04192484e+01 1.11939142e+02 1.22936875e+02 1.22972980e+02 + 1.22985035e+02 1.97418967e+02 1.97448224e+02 2.56132486e+02 + 4.51539470e+02 4.51557784e+02 4.51563892e+02 4.84337734e+02 + 4.84355473e+02 5.67634265e+02 1.22227297e+03 1.22228154e+03 + 1.26933182e+03 4.06662391e+03] +beta-B1g nocc = 0 + mo_energy = [8.29312848e-01 2.40528727e+00 4.53686165e+00 4.55447015e+00 + 5.85600832e+00 1.23496517e+01 1.23767251e+01 1.38198874e+01 + 1.98991882e+01 1.99316310e+01 1.99479390e+01 3.09546432e+01 + 3.09869333e+01 3.28765287e+01 8.04093720e+01 1.22957926e+02 + 1.22982020e+02 1.97440896e+02 4.51550151e+02 4.51562365e+02 + 4.84351034e+02 1.22227940e+03] +beta-B2g nocc = 0 + mo_energy = [8.29312848e-01 2.40528727e+00 4.53686165e+00 4.55447015e+00 + 5.85600832e+00 1.23496517e+01 1.23767251e+01 1.38198874e+01 + 1.98991882e+01 1.99316310e+01 1.99479390e+01 3.09546432e+01 + 3.09869333e+01 3.28765287e+01 8.04093720e+01 1.22957926e+02 + 1.22982020e+02 1.97440896e+02 4.51550151e+02 4.51562365e+02 + 4.84351034e+02 1.22227940e+03] +beta-B3g nocc = 0 + mo_energy = [8.34023087e-01 2.42034571e+00 4.52144182e+00 4.54787178e+00 + 5.85766880e+00 1.23259600e+01 1.23665740e+01 1.38011905e+01 + 1.98770168e+01 1.99174089e+01 1.99418167e+01 3.09264699e+01 + 3.09748131e+01 3.28463729e+01 8.03798886e+01 1.22936875e+02 + 1.22972980e+02 1.97418967e+02 4.51539470e+02 4.51557784e+02 + 4.84337734e+02 1.22227297e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85012973 5.05663964 9.0773257 9.10275864 11.90928389 + 25.82156674 25.85658495 27.80507188 78.38153166 230.66869399 + 385.92656858 385.94263686 688.56470401] +beta-B1u nocc = 0 + mo_energy = [7.83024067e-02 3.28255987e-01 1.10642153e+00 1.84077538e+00 + 1.85572334e+00 2.96844005e+00 5.04224165e+00 5.06520457e+00 + 7.37648541e+00 9.05837031e+00 9.09213952e+00 9.10914522e+00 + 1.18866983e+01 1.19228401e+01 1.80807757e+01 2.57954279e+01 + 2.58419708e+01 2.58653694e+01 2.77764644e+01 2.78222899e+01 + 4.48453702e+01 7.83560504e+01 7.83968480e+01 1.10210172e+02 + 2.30651901e+02 2.30678779e+02 2.64530975e+02 3.85914524e+02 + 3.85935940e+02 3.85946656e+02 6.32057614e+02 6.88556508e+02 + 6.88569624e+02 1.54643858e+03] +beta-B2u nocc = 0 + mo_energy = [7.83024067e-02 3.28255987e-01 1.10642153e+00 1.84077538e+00 + 1.85572334e+00 2.96844005e+00 5.04224165e+00 5.06520457e+00 + 7.37648541e+00 9.05837031e+00 9.09213952e+00 9.10914522e+00 + 1.18866983e+01 1.19228401e+01 1.80807757e+01 2.57954279e+01 + 2.58419708e+01 2.58653694e+01 2.77764644e+01 2.78222899e+01 + 4.48453702e+01 7.83560504e+01 7.83968480e+01 1.10210172e+02 + 2.30651901e+02 2.30678779e+02 2.64530975e+02 3.85914524e+02 + 3.85935940e+02 3.85946656e+02 6.32057614e+02 6.88556508e+02 + 6.88569624e+02 1.54643858e+03] +beta-B3u nocc = 1 HOMO = -0.522002924117806 LUMO = 0.265494117396203 + mo_energy = [-5.22002924e-01 2.65494117e-01 1.04947771e+00 1.85012973e+00 + 1.85757403e+00 2.93777139e+00 5.05663964e+00 5.06804757e+00 + 7.37939886e+00 9.07732570e+00 9.10275864e+00 9.11127659e+00 + 1.19092839e+01 1.19273599e+01 1.81094508e+01 2.58215667e+01 + 2.58565850e+01 2.58683002e+01 2.78050719e+01 2.78280381e+01 + 4.48838050e+01 7.83815317e+01 7.84019581e+01 1.10244584e+02 + 2.30668694e+02 2.30682142e+02 2.64555379e+02 3.85926569e+02 + 3.85942637e+02 3.85947995e+02 6.32072030e+02 6.88564704e+02 + 6.88571265e+02 1.54644548e+03] +multiplicity = 2.0091908 2S+1 = 3.006121 +E1 = -103.25241323658206 Ecoul = 28.43346445094454 +cycle= 6 E= -74.8189487856375 delta_E= -7.52e-06 |g|= 0.000436 |ddm|= 0.00526 + CPU time for cycle= 6 3.88 sec, wall time 0.98 sec +diis-norm(errvec)=0.000615968 +diis-c [-1.21023162e-07 6.62241388e-04 -5.61017936e-05 -3.62072045e-02 + 1.88414284e-01 -5.86583951e-01 1.43377073e+00] +alpha HOMO (B3u) = -0.61149082138447 LUMO (Ag) = 0.103093743006883 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41823556130394 LUMO = 0.103093743006883 + mo_energy = [-2.07074326e+01 -1.41823556e+00 1.03093743e-01 5.72491034e-01 + 7.83023401e-01 8.13822124e-01 2.02588762e+00 2.28287905e+00 + 2.34552003e+00 4.48470702e+00 4.52781530e+00 4.54249210e+00 + 5.70938469e+00 5.78825245e+00 6.07047640e+00 1.22575328e+01 + 1.23246100e+01 1.23471776e+01 1.36886622e+01 1.37716748e+01 + 1.71776384e+01 1.98361729e+01 1.98884004e+01 1.99200352e+01 + 1.99306308e+01 3.08591313e+01 3.09315954e+01 3.09558810e+01 + 3.27770963e+01 3.28515912e+01 4.56660139e+01 8.03451333e+01 + 8.04009820e+01 1.11922081e+02 1.22906041e+02 1.22952741e+02 + 1.22968335e+02 1.97404368e+02 1.97440261e+02 2.56124606e+02 + 4.51532029e+02 4.51552822e+02 4.51559757e+02 4.84332301e+02 + 4.84352364e+02 5.67630809e+02 1.22227115e+03 1.22228042e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05414756e-01 2.32895176e+00 4.50969596e+00 4.53880682e+00 + 5.76789429e+00 1.22965533e+01 1.23415250e+01 1.37505609e+01 + 1.98648219e+01 1.99068265e+01 1.99279795e+01 3.09013317e+01 + 3.09498033e+01 3.28328034e+01 8.03869662e+01 1.22933267e+02 + 1.22964435e+02 1.97431272e+02 4.51544156e+02 4.51558023e+02 + 4.84347343e+02 1.22227810e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05414756e-01 2.32895176e+00 4.50969596e+00 4.53880682e+00 + 5.76789429e+00 1.22965533e+01 1.23415250e+01 1.37505609e+01 + 1.98648219e+01 1.99068265e+01 1.99279795e+01 3.09013317e+01 + 3.09498033e+01 3.28328034e+01 8.03869662e+01 1.22933267e+02 + 1.22964435e+02 1.97431272e+02 4.51544156e+02 4.51558023e+02 + 4.84347343e+02 1.22227810e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83023401e-01 2.28287905e+00 4.48470702e+00 4.52781530e+00 + 5.70938469e+00 1.22575328e+01 1.23246100e+01 1.36886622e+01 + 1.98361729e+01 1.98884004e+01 1.99200352e+01 3.08591313e+01 + 3.09315954e+01 3.27770963e+01 8.03451333e+01 1.22906041e+02 + 1.22952741e+02 1.97404368e+02 4.51532029e+02 4.51552822e+02 + 4.84332301e+02 1.22227115e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.83126497 5.00226842 9.04713743 9.0829697 11.84020334 + 25.77469452 25.82325331 27.74806393 78.35094952 230.65796702 + 385.91819514 385.93641627 688.56168814] +alpha-B1u nocc = 1 HOMO = -0.711028153559207 LUMO = 0.243185273198344 + mo_energy = [-7.11028154e-01 2.43185273e-01 9.89442294e-01 1.81094763e+00 + 1.84373542e+00 2.84654233e+00 4.96390540e+00 5.02556529e+00 + 7.27156338e+00 9.02059454e+00 9.06797697e+00 9.09200914e+00 + 1.17908829e+01 1.18700183e+01 1.80047748e+01 2.57384996e+01 + 2.58029784e+01 2.58354474e+01 2.76988271e+01 2.77777449e+01 + 4.48008074e+01 7.83148201e+01 7.83726682e+01 1.10188629e+02 + 2.30637574e+02 2.30670213e+02 2.64521794e+02 3.85904537e+02 + 3.85928823e+02 3.85940973e+02 6.32054026e+02 6.88552563e+02 + 6.88567167e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711028153559107 LUMO = 0.243185273198431 + mo_energy = [-7.11028154e-01 2.43185273e-01 9.89442294e-01 1.81094763e+00 + 1.84373542e+00 2.84654233e+00 4.96390540e+00 5.02556529e+00 + 7.27156338e+00 9.02059454e+00 9.06797697e+00 9.09200914e+00 + 1.17908829e+01 1.18700183e+01 1.80047748e+01 2.57384996e+01 + 2.58029784e+01 2.58354474e+01 2.76988271e+01 2.77777449e+01 + 4.48008074e+01 7.83148201e+01 7.83726682e+01 1.10188629e+02 + 2.30637574e+02 2.30670213e+02 2.64521794e+02 3.85904537e+02 + 3.85928823e+02 3.85940973e+02 6.32054026e+02 6.88552563e+02 + 6.88567167e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.61149082138447 LUMO = 0.257905995026394 + mo_energy = [-6.11490821e-01 2.57905995e-01 1.02725681e+00 1.83126497e+00 + 1.84795128e+00 2.90624818e+00 5.00226842e+00 5.03338865e+00 + 7.34560354e+00 9.04713743e+00 9.08296970e+00 9.09502968e+00 + 1.18402033e+01 1.18799979e+01 1.80806299e+01 2.57746945e+01 + 2.58232533e+01 2.58395170e+01 2.77480639e+01 2.77876625e+01 + 4.48648519e+01 7.83509495e+01 7.83799146e+01 1.10234608e+02 + 2.30657967e+02 2.30674297e+02 2.64550801e+02 3.85918195e+02 + 3.85936416e+02 3.85942493e+02 6.32070088e+02 6.88561688e+02 + 6.88568994e+02 1.54644469e+03] +beta-Ag nocc = 2 HOMO = -1.07553402019956 LUMO = 0.110061172715772 + mo_energy = [-2.06291670e+01 -1.07553402e+00 1.10061173e-01 6.04736045e-01 + 8.28495173e-01 8.34004694e-01 2.08903408e+00 2.40164582e+00 + 2.42031142e+00 4.52141714e+00 4.54783029e+00 4.55662230e+00 + 5.85520367e+00 5.85761711e+00 6.14523923e+00 1.23259086e+01 + 1.23665311e+01 1.23800683e+01 1.38011132e+01 1.38262156e+01 + 1.72363222e+01 1.98769673e+01 1.99173580e+01 1.99417633e+01 + 1.99499272e+01 3.09263764e+01 3.09747430e+01 3.09909134e+01 + 3.28462717e+01 3.28866182e+01 4.57002265e+01 8.03797747e+01 + 8.04191581e+01 1.11939039e+02 1.22936747e+02 1.22972871e+02 + 1.22984932e+02 1.97418860e+02 1.97448129e+02 2.56132393e+02 + 4.51539369e+02 4.51557689e+02 4.51563800e+02 4.84337651e+02 + 4.84355396e+02 5.67634192e+02 1.22227292e+03 1.22228149e+03 + 1.26933178e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248623e-01 2.40527417e+00 4.53682653e+00 4.55442550e+00 + 5.85600828e+00 1.23496053e+01 1.23766844e+01 1.38198554e+01 + 1.98991383e+01 1.99315788e+01 1.99478849e+01 3.09545638e+01 + 3.09868685e+01 3.28764585e+01 8.04092764e+01 1.22957809e+02 + 1.22981915e+02 1.97440798e+02 4.51550054e+02 4.51562272e+02 + 4.84350955e+02 1.22227935e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248623e-01 2.40527417e+00 4.53682653e+00 4.55442550e+00 + 5.85600828e+00 1.23496053e+01 1.23766844e+01 1.38198554e+01 + 1.98991383e+01 1.99315788e+01 1.99478849e+01 3.09545638e+01 + 3.09868685e+01 3.28764585e+01 8.04092764e+01 1.22957809e+02 + 1.22981915e+02 1.97440798e+02 4.51550054e+02 4.51562272e+02 + 4.84350955e+02 1.22227935e+03] +beta-B3g nocc = 0 + mo_energy = [8.34004694e-01 2.42031142e+00 4.52141714e+00 4.54783029e+00 + 5.85761711e+00 1.23259086e+01 1.23665311e+01 1.38011132e+01 + 1.98769673e+01 1.99173580e+01 1.99417633e+01 3.09263764e+01 + 3.09747430e+01 3.28462717e+01 8.03797747e+01 1.22936747e+02 + 1.22972871e+02 1.97418860e+02 4.51539369e+02 4.51557689e+02 + 4.84337651e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009194 5.05660609 9.07728867 9.1027143 11.90924148 + 25.8214997 25.85652453 27.80499843 78.38142678 230.66859009 + 385.92645629 385.94253028 688.56463132] +beta-B1u nocc = 0 + mo_energy = [7.82674234e-02 3.28235011e-01 1.10639349e+00 1.84075756e+00 + 1.85567637e+00 2.96839916e+00 5.04220651e+00 5.06517517e+00 + 7.37642901e+00 9.05833845e+00 9.09209826e+00 9.10909902e+00 + 1.18866368e+01 1.19228094e+01 1.80806965e+01 2.57953546e+01 + 2.58419079e+01 2.58653103e+01 2.77763682e+01 2.78222292e+01 + 4.48452683e+01 7.83559293e+01 7.83967524e+01 1.10210064e+02 + 2.30651789e+02 2.30678679e+02 2.64530881e+02 3.85914408e+02 + 3.85935832e+02 3.85946550e+02 6.32057545e+02 6.88556433e+02 + 6.88569553e+02 1.54643854e+03] +beta-B2u nocc = 0 + mo_energy = [7.82674234e-02 3.28235011e-01 1.10639349e+00 1.84075756e+00 + 1.85567637e+00 2.96839916e+00 5.04220651e+00 5.06517517e+00 + 7.37642901e+00 9.05833845e+00 9.09209826e+00 9.10909902e+00 + 1.18866368e+01 1.19228094e+01 1.80806965e+01 2.57953546e+01 + 2.58419079e+01 2.58653103e+01 2.77763682e+01 2.78222292e+01 + 4.48452683e+01 7.83559293e+01 7.83967524e+01 1.10210064e+02 + 2.30651789e+02 2.30678679e+02 2.64530881e+02 3.85914408e+02 + 3.85935832e+02 3.85946550e+02 6.32057545e+02 6.88556433e+02 + 6.88569553e+02 1.54643854e+03] +beta-B3u nocc = 1 HOMO = -0.52171022219321 LUMO = 0.265522533736962 + mo_energy = [-5.21710222e-01 2.65522534e-01 1.04953648e+00 1.85009194e+00 + 1.85752460e+00 2.93782023e+00 5.05660609e+00 5.06802041e+00 + 7.37941355e+00 9.07728867e+00 9.10271430e+00 9.11122978e+00 + 1.19092415e+01 1.19273332e+01 1.81094219e+01 2.58214997e+01 + 2.58565245e+01 2.58682415e+01 2.78049984e+01 2.78279816e+01 + 4.48837350e+01 7.83814268e+01 7.84018654e+01 1.10244494e+02 + 2.30668590e+02 2.30682043e+02 2.64555293e+02 3.85926456e+02 + 3.85942530e+02 3.85947891e+02 6.32071966e+02 6.88564631e+02 + 6.88571195e+02 1.54644544e+03] +multiplicity = 2.0092934 2S+1 = 3.0061892 +E1 = -103.2524222334233 Ecoul = 28.43347317303743 +cycle= 7 E= -74.8189490603859 delta_E= -2.75e-07 |g|= 9.02e-05 |ddm|= 0.000822 + CPU time for cycle= 7 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=0.000127528 +diis-c [-2.51435434e-09 -1.03643823e-05 -4.38807460e-04 6.21626277e-03 + -3.51660009e-02 1.35993169e-01 -5.30698444e-01 1.42410418e+00] +alpha HOMO (B3u) = -0.61155023852564 LUMO (Ag) = 0.103097722784893 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822513539511 LUMO = 0.103097722784893 + mo_energy = [-2.07074126e+01 -1.41822514e+00 1.03097723e-01 5.72497753e-01 + 7.83025343e-01 8.13838758e-01 2.02589650e+00 2.28288658e+00 + 2.34552399e+00 4.48471481e+00 4.52782483e+00 4.54250264e+00 + 5.70940143e+00 5.78825611e+00 6.07048999e+00 1.22575433e+01 + 1.23246245e+01 1.23471940e+01 1.36886799e+01 1.37716878e+01 + 1.71776571e+01 1.98361823e+01 1.98884144e+01 1.99200526e+01 + 1.99306494e+01 3.08591436e+01 3.09316170e+01 3.09559060e+01 + 3.27771142e+01 3.28516148e+01 4.56660361e+01 8.03451520e+01 + 8.04010109e+01 1.11922104e+02 1.22906058e+02 1.22952769e+02 + 1.22968367e+02 1.97404386e+02 1.97440289e+02 2.56124627e+02 + 4.51532046e+02 4.51552845e+02 4.51559783e+02 4.84332316e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933040e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427275e-01 2.32895622e+00 4.50970454e+00 4.53881709e+00 + 5.76790078e+00 1.22965659e+01 1.23415409e+01 1.37505747e+01 + 1.98648337e+01 1.99068424e+01 1.99279978e+01 3.09013494e+01 + 3.09498274e+01 3.28328253e+01 8.03869926e+01 1.22933291e+02 + 1.22964466e+02 1.97431297e+02 4.51544176e+02 4.51558048e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427275e-01 2.32895622e+00 4.50970454e+00 4.53881709e+00 + 5.76790078e+00 1.22965659e+01 1.23415409e+01 1.37505747e+01 + 1.98648337e+01 1.99068424e+01 1.99279978e+01 3.09013494e+01 + 3.09498274e+01 3.28328253e+01 8.03869926e+01 1.22933291e+02 + 1.22964466e+02 1.97431297e+02 4.51544176e+02 4.51558048e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83025343e-01 2.28288658e+00 4.48471481e+00 4.52782483e+00 + 5.70940143e+00 1.22575433e+01 1.23246245e+01 1.36886799e+01 + 1.98361823e+01 1.98884144e+01 1.99200526e+01 3.08591436e+01 + 3.09316170e+01 3.27771142e+01 8.03451520e+01 1.22906058e+02 + 1.22952769e+02 1.97404386e+02 4.51532046e+02 4.51552845e+02 + 4.84332316e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312723 5.00227761 9.04714769 9.08298184 11.84021712 + 25.77470868 25.82327381 27.74808332 78.35097416 230.65799059 + 385.91821702 385.93644386 688.56170431] +alpha-B1u nocc = 1 HOMO = -0.71100380425567 LUMO = 0.24319001283816 + mo_energy = [-7.11003804e-01 2.43190013e-01 9.89453457e-01 1.81095249e+00 + 1.84374443e+00 2.84655678e+00 4.96391422e+00 5.02557524e+00 + 7.27158029e+00 9.02060403e+00 9.06798821e+00 9.09202192e+00 + 1.17908962e+01 1.18700329e+01 1.80047931e+01 2.57385094e+01 + 2.58029962e+01 2.58354696e+01 2.76988421e+01 2.77777672e+01 + 4.48008269e+01 7.83148379e+01 7.83726969e+01 1.10188649e+02 + 2.30637592e+02 2.30670240e+02 2.64521811e+02 3.85904555e+02 + 3.85928848e+02 3.85941002e+02 6.32054039e+02 6.88552576e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711003804255582 LUMO = 0.243190012838407 + mo_energy = [-7.11003804e-01 2.43190013e-01 9.89453457e-01 1.81095249e+00 + 1.84374443e+00 2.84655678e+00 4.96391422e+00 5.02557524e+00 + 7.27158029e+00 9.02060403e+00 9.06798821e+00 9.09202192e+00 + 1.17908962e+01 1.18700329e+01 1.80047931e+01 2.57385094e+01 + 2.58029962e+01 2.58354696e+01 2.76988421e+01 2.77777672e+01 + 4.48008269e+01 7.83148379e+01 7.83726969e+01 1.10188649e+02 + 2.30637592e+02 2.30670240e+02 2.64521811e+02 3.85904555e+02 + 3.85928848e+02 3.85941002e+02 6.32054039e+02 6.88552576e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.61155023852564 LUMO = 0.25789938885819 + mo_energy = [-6.11550239e-01 2.57899389e-01 1.02724272e+00 1.83127230e+00 + 1.84796089e+00 2.90623679e+00 5.00227761e+00 5.03339895e+00 + 7.34560485e+00 9.04714769e+00 9.08298184e+00 9.09504269e+00 + 1.18402171e+01 1.18800129e+01 1.80806459e+01 2.57747087e+01 + 2.58232738e+01 2.58395397e+01 2.77480833e+01 2.77876858e+01 + 4.48648784e+01 7.83509742e+01 7.83799448e+01 1.10234637e+02 + 2.30657991e+02 2.30674325e+02 2.64550826e+02 3.85918217e+02 + 3.85936444e+02 3.85942522e+02 6.32070106e+02 6.88561704e+02 + 6.88569012e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550764973495 LUMO = 0.110061151166736 + mo_energy = [-2.06291385e+01 -1.07550765e+00 1.10061151e-01 6.04739811e-01 + 8.28490469e-01 8.34011466e-01 2.08904543e+00 2.40165737e+00 + 2.42032341e+00 4.52142939e+00 4.54783809e+00 4.55662870e+00 + 5.85523044e+00 5.85762878e+00 6.14525666e+00 1.23259189e+01 + 1.23665502e+01 1.23800905e+01 1.38011257e+01 1.38262505e+01 + 1.72363452e+01 1.98769772e+01 1.99173739e+01 1.99417832e+01 + 1.99499485e+01 3.09263850e+01 3.09747715e+01 3.09909486e+01 + 3.28462863e+01 3.28866569e+01 4.57002515e+01 8.03797917e+01 + 8.04191952e+01 1.11939063e+02 1.22936763e+02 1.22972904e+02 + 1.22984970e+02 1.97418877e+02 1.97448159e+02 2.56132413e+02 + 4.51539385e+02 4.51557714e+02 4.51563827e+02 4.84337665e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29247704e-01 2.40528756e+00 4.53683613e+00 4.55443225e+00 + 5.85603118e+00 1.23496206e+01 1.23767059e+01 1.38198844e+01 + 1.98991515e+01 1.99315970e+01 1.99479058e+01 3.09545840e+01 + 3.09869021e+01 3.28764911e+01 8.04093084e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562298e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29247704e-01 2.40528756e+00 4.53683613e+00 4.55443225e+00 + 5.85603118e+00 1.23496206e+01 1.23767059e+01 1.38198844e+01 + 1.98991515e+01 1.99315970e+01 1.99479058e+01 3.09545840e+01 + 3.09869021e+01 3.28764911e+01 8.04093084e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562298e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34011466e-01 2.42032341e+00 4.52142939e+00 4.54783809e+00 + 5.85762878e+00 1.23259189e+01 1.23665502e+01 1.38011257e+01 + 1.98769772e+01 1.99173739e+01 1.99417832e+01 3.09263850e+01 + 3.09747715e+01 3.28462863e+01 8.03797917e+01 1.22936763e+02 + 1.22972904e+02 1.97418877e+02 4.51539385e+02 4.51557714e+02 + 4.84337665e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009589 5.05661912 9.07730094 9.10272665 11.90926102 + 25.82151506 25.85655034 27.80502363 78.38145525 230.668615 + 385.92647846 385.9425596 688.56464763] +beta-B1u nocc = 0 + mo_energy = [7.82775175e-02 3.28242198e-01 1.10640163e+00 1.84076652e+00 + 1.85567707e+00 2.96841119e+00 5.04221857e+00 5.06518853e+00 + 7.37644392e+00 9.05835099e+00 9.09211051e+00 9.10911146e+00 + 1.18866469e+01 1.19228347e+01 1.80807130e+01 2.57953623e+01 + 2.58419293e+01 2.58653388e+01 2.77763790e+01 2.78222632e+01 + 4.48452867e+01 7.83559447e+01 7.83967887e+01 1.10210083e+02 + 2.30651806e+02 2.30678709e+02 2.64530898e+02 3.85914424e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556446e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775175e-02 3.28242198e-01 1.10640163e+00 1.84076652e+00 + 1.85567707e+00 2.96841119e+00 5.04221857e+00 5.06518853e+00 + 7.37644392e+00 9.05835099e+00 9.09211051e+00 9.10911146e+00 + 1.18866469e+01 1.19228347e+01 1.80807130e+01 2.57953623e+01 + 2.58419293e+01 2.58653388e+01 2.77763790e+01 2.78222632e+01 + 4.48452867e+01 7.83559447e+01 7.83967887e+01 1.10210083e+02 + 2.30651806e+02 2.30678709e+02 2.64530898e+02 3.85914424e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556446e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521668863710521 LUMO = 0.265526428231324 + mo_energy = [-5.21668864e-01 2.65526428e-01 1.04954895e+00 1.85009589e+00 + 1.85752419e+00 2.93784193e+00 5.05661912e+00 5.06803385e+00 + 7.37944483e+00 9.07730094e+00 9.10272665e+00 9.11124226e+00 + 1.19092610e+01 1.19273605e+01 1.81094601e+01 2.58215151e+01 + 2.58565503e+01 2.58682709e+01 2.78050236e+01 2.78280185e+01 + 4.48837747e+01 7.83814553e+01 7.84019044e+01 1.10244530e+02 + 2.30668615e+02 2.30682075e+02 2.64555321e+02 3.85926478e+02 + 3.85942560e+02 3.85947922e+02 6.32071984e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093126 2S+1 = 3.006202 +E1 = -103.25238554109164 Ecoul = 28.4334364718161 +cycle= 8 E= -74.8189490692755 delta_E= -8.89e-09 |g|= 9.39e-06 |ddm|= 0.000201 + CPU time for cycle= 8 3.88 sec, wall time 0.97 sec +diis-norm(errvec)=1.3278e-05 +diis-c [-4.07638797e-11 -1.14659591e-05 1.12970530e-04 -7.06031067e-04 + 4.49882912e-03 -1.98756657e-02 1.00799318e-01 -3.42900984e-01 + 1.25808303e+00] +alpha HOMO (B3u) = -0.6115521761482 LUMO (Ag) = 0.10309767493332 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822435590291 LUMO = 0.10309767493332 + mo_energy = [-2.07074133e+01 -1.41822436e+00 1.03097675e-01 5.72497675e-01 + 7.83024864e-01 8.13839133e-01 2.02589672e+00 2.28288720e+00 + 2.34552486e+00 4.48471515e+00 4.52782516e+00 4.54250313e+00 + 5.70940210e+00 5.78825643e+00 6.07049016e+00 1.22575430e+01 + 1.23246248e+01 1.23471946e+01 1.36886798e+01 1.37716882e+01 + 1.71776569e+01 1.98361817e+01 1.98884145e+01 1.99200531e+01 + 1.99306500e+01 3.08591422e+01 3.09316172e+01 3.09559067e+01 + 3.27771134e+01 3.28516155e+01 4.56660356e+01 8.03451509e+01 + 8.04010116e+01 1.11922103e+02 1.22906057e+02 1.22952769e+02 + 1.22968368e+02 1.97404385e+02 1.97440289e+02 2.56124626e+02 + 4.51532044e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427234e-01 2.32895676e+00 4.50970479e+00 4.53881753e+00 + 5.76790105e+00 1.22965659e+01 1.23415414e+01 1.37505750e+01 + 1.98648334e+01 1.99068427e+01 1.99279984e+01 3.09013489e+01 + 3.09498280e+01 3.28328256e+01 8.03869928e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558048e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427234e-01 2.32895676e+00 4.50970479e+00 4.53881753e+00 + 5.76790105e+00 1.22965659e+01 1.23415414e+01 1.37505750e+01 + 1.98648334e+01 1.99068427e+01 1.99279984e+01 3.09013489e+01 + 3.09498280e+01 3.28328256e+01 8.03869928e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558048e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024864e-01 2.28288720e+00 4.48471515e+00 4.52782516e+00 + 5.70940210e+00 1.22575430e+01 1.23246248e+01 1.36886798e+01 + 1.98361817e+01 1.98884145e+01 1.99200531e+01 3.08591422e+01 + 3.09316172e+01 3.27771134e+01 8.03451509e+01 1.22906057e+02 + 1.22952769e+02 1.97404385e+02 4.51532044e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.83127236 5.00227796 9.04714789 9.08298228 11.84021726 + 25.77470819 25.82327421 27.74808324 78.35097398 230.65799025 + 385.91821628 385.93644393 688.56170386] +alpha-B1u nocc = 1 HOMO = -0.711001047019241 LUMO = 0.243190548088964 + mo_energy = [-7.11001047e-01 2.43190548e-01 9.89454466e-01 1.81095264e+00 + 1.84374460e+00 2.84655785e+00 4.96391452e+00 5.02557582e+00 + 7.27158086e+00 9.02060422e+00 9.06798852e+00 9.09202245e+00 + 1.17908959e+01 1.18700334e+01 1.80047930e+01 2.57385083e+01 + 2.58029962e+01 2.58354702e+01 2.76988411e+01 2.77777677e+01 + 4.48008262e+01 7.83148366e+01 7.83726974e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711001047019261 LUMO = 0.243190548088842 + mo_energy = [-7.11001047e-01 2.43190548e-01 9.89454466e-01 1.81095264e+00 + 1.84374460e+00 2.84655785e+00 4.96391452e+00 5.02557582e+00 + 7.27158086e+00 9.02060422e+00 9.06798852e+00 9.09202245e+00 + 1.17908959e+01 1.18700334e+01 1.80047930e+01 2.57385083e+01 + 2.58029962e+01 2.58354702e+01 2.76988411e+01 2.77777677e+01 + 4.48008262e+01 7.83148366e+01 7.83726974e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.6115521761482 LUMO = 0.257898885943389 + mo_energy = [-6.11552176e-01 2.57898886e-01 1.02724179e+00 1.83127236e+00 + 1.84796113e+00 2.90623616e+00 5.00227796e+00 5.03339964e+00 + 7.34560484e+00 9.04714789e+00 9.08298228e+00 9.09504326e+00 + 1.18402173e+01 1.18800135e+01 1.80806465e+01 2.57747082e+01 + 2.58232742e+01 2.58395404e+01 2.77480832e+01 2.77876865e+01 + 4.48648792e+01 7.83509740e+01 7.83799455e+01 1.10234638e+02 + 2.30657990e+02 2.30674325e+02 2.64550826e+02 3.85918216e+02 + 3.85936444e+02 3.85942523e+02 6.32070105e+02 6.88561704e+02 + 6.88569012e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550662931807 LUMO = 0.110061593776332 + mo_energy = [-2.06291385e+01 -1.07550663e+00 1.10061594e-01 6.04740521e-01 + 8.28490653e-01 8.34012122e-01 2.08904596e+00 2.40165650e+00 + 2.42032361e+00 4.52143007e+00 4.54783834e+00 4.55662873e+00 + 5.85523030e+00 5.85762829e+00 6.14525685e+00 1.23259182e+01 + 1.23665502e+01 1.23800908e+01 1.38011246e+01 1.38262507e+01 + 1.72363452e+01 1.98769765e+01 1.99173738e+01 1.99417835e+01 + 1.99499488e+01 3.09263831e+01 3.09747715e+01 3.09909492e+01 + 3.28462847e+01 3.28866573e+01 4.57002514e+01 8.03797903e+01 + 8.04191956e+01 1.11939062e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132413e+02 + 4.51539383e+02 4.51557713e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248467e-01 2.40528725e+00 4.53683659e+00 4.55443234e+00 + 5.85603083e+00 1.23496203e+01 1.23767060e+01 1.38198842e+01 + 1.98991511e+01 1.99315970e+01 1.99479061e+01 3.09545832e+01 + 3.09869025e+01 3.28764910e+01 8.04093084e+01 1.22957833e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562298e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248467e-01 2.40528725e+00 4.53683659e+00 4.55443234e+00 + 5.85603083e+00 1.23496203e+01 1.23767060e+01 1.38198842e+01 + 1.98991511e+01 1.99315970e+01 1.99479061e+01 3.09545832e+01 + 3.09869025e+01 3.28764910e+01 8.04093084e+01 1.22957833e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562298e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012122e-01 2.42032361e+00 4.52143007e+00 4.54783834e+00 + 5.85762829e+00 1.23259182e+01 1.23665502e+01 1.38011246e+01 + 1.98769765e+01 1.99173738e+01 1.99417835e+01 3.09263831e+01 + 3.09747715e+01 3.28462847e+01 8.03797903e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539383e+02 4.51557713e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009646 5.05661916 9.07730116 9.10272681 11.90926072 + 25.82151427 25.85655052 27.80502313 78.38145471 230.66861458 + 385.92647761 385.94255959 688.56464733] +beta-B1u nocc = 0 + mo_energy = [7.82775070e-02 3.28242308e-01 1.10640186e+00 1.84076735e+00 + 1.85567729e+00 2.96841115e+00 5.04221867e+00 5.06518845e+00 + 7.37644335e+00 9.05835124e+00 9.09211070e+00 9.10911160e+00 + 1.18866459e+01 1.19228348e+01 1.80807121e+01 2.57953608e+01 + 2.58419291e+01 2.58653392e+01 2.77763772e+01 2.78222634e+01 + 4.48452858e+01 7.83559428e+01 7.83967889e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935857e+02 3.85946582e+02 6.32057557e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775070e-02 3.28242308e-01 1.10640186e+00 1.84076735e+00 + 1.85567729e+00 2.96841115e+00 5.04221867e+00 5.06518845e+00 + 7.37644335e+00 9.05835124e+00 9.09211070e+00 9.10911160e+00 + 1.18866459e+01 1.19228348e+01 1.80807121e+01 2.57953608e+01 + 2.58419291e+01 2.58653392e+01 2.77763772e+01 2.78222634e+01 + 4.48452858e+01 7.83559428e+01 7.83967889e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935857e+02 3.85946582e+02 6.32057557e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521672999966537 LUMO = 0.265525623653978 + mo_energy = [-5.21673000e-01 2.65525624e-01 1.04954766e+00 1.85009646e+00 + 1.85752426e+00 2.93784094e+00 5.05661916e+00 5.06803370e+00 + 7.37944458e+00 9.07730116e+00 9.10272681e+00 9.11124239e+00 + 1.19092607e+01 1.19273607e+01 1.81094606e+01 2.58215143e+01 + 2.58565505e+01 2.58682714e+01 2.78050231e+01 2.78280190e+01 + 4.48837756e+01 7.83814547e+01 7.84019049e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071984e+02 6.88564647e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093124 2S+1 = 3.0062018 +E1 = -103.25238938504036 Ecoul = 28.43344031567103 +cycle= 9 E= -74.8189490693693 delta_E= -9.38e-11 |g|= 1.23e-06 |ddm|= 1.22e-05 + CPU time for cycle= 9 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.73818e-06 +diis-c [-4.23621100e-13 1.25364653e+00 -1.74932193e-05 1.11934691e-04 + -5.77103230e-04 2.51433889e-03 -1.34515945e-02 5.12354814e-02 + -2.93462091e-01] +alpha HOMO (B3u) = -0.61155197055488 LUMO (Ag) = 0.103097621753078 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822411661186 LUMO = 0.103097621753078 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097622e-01 5.72497647e-01 + 7.83024853e-01 8.13839120e-01 2.02589680e+00 2.28288742e+00 + 2.34552507e+00 4.48471528e+00 4.52782527e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716886e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306503e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427217e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427217e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024853e-01 2.28288742e+00 4.48471528e+00 4.52782527e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227815 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327455 27.74808356 78.35097434 230.65799061 + 385.91821658 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000336321607 LUMO = 0.243190585849875 + mo_energy = [-7.11000336e-01 2.43190586e-01 9.89454629e-01 1.81095272e+00 + 1.84374462e+00 2.84655812e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.7110003363216 LUMO = 0.243190585849698 + mo_energy = [-7.11000336e-01 2.43190586e-01 9.89454629e-01 1.81095272e+00 + 1.84374462e+00 2.84655812e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.61155197055488 LUMO = 0.257898807199406 + mo_energy = [-6.11551971e-01 2.57898807e-01 1.02724175e+00 1.83127240e+00 + 1.84796114e+00 2.90623629e+00 5.00227815e+00 5.03339984e+00 + 7.34560514e+00 9.04714805e+00 9.08298246e+00 9.09504344e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550648807166 LUMO = 0.110061680860435 + mo_energy = [-2.06291382e+01 -1.07550649e+00 1.10061681e-01 6.04740676e-01 + 8.28490798e-01 8.34012215e-01 2.08904612e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762840e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011247e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767062e+01 1.38198844e+01 + 1.98991512e+01 1.99315972e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767062e+01 1.38198844e+01 + 1.98991512e+01 1.99315972e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012215e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762840e+00 1.23259182e+01 1.23665504e+01 1.38011247e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655081 27.80502336 78.381455 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775660e-02 3.28242365e-01 1.10640198e+00 1.84076746e+00 + 1.85567735e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644347e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775660e-02 3.28242365e-01 1.10640198e+00 1.84076746e+00 + 1.85567735e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644347e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673836440355 LUMO = 0.265525535890981 + mo_energy = [-5.21673836e-01 2.65525536e-01 1.04954753e+00 1.85009654e+00 + 1.85752431e+00 2.93784086e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238987761679 Ecoul = 28.433440808245507 +cycle= 10 E= -74.8189490693713 delta_E= -1.96e-12 |g|= 8.49e-08 |ddm|= 2.3e-06 + CPU time for cycle= 10 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.20029e-07 +diis-c [-4.90353838e-15 -1.10599296e-01 1.10065294e+00 3.59407900e-06 + -2.14049868e-05 7.47182015e-05 -2.62319132e-04 2.91812737e-04 + 9.85995349e-03] +alpha HOMO (B3u) = -0.611551985338675 LUMO (Ag) = 0.103097618958838 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412369827 LUMO = 0.103097618958838 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497645e-01 + 7.83024853e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471528e+00 4.52782528e+00 4.54250323e+00 + 5.70940232e+00 5.78825669e+00 6.07049033e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716886e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306503e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427217e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427217e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024853e-01 2.28288743e+00 4.48471528e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227815 9.04714805 9.08298246 11.8402175 + 25.77470835 25.82327456 27.74808355 78.35097433 230.6579906 + 385.91821656 385.93644435 688.56170417] +alpha-B1u nocc = 1 HOMO = -0.711000319033797 LUMO = 0.243190588500223 + mo_energy = [-7.11000319e-01 2.43190589e-01 9.89454636e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148367e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000319033939 LUMO = 0.243190588499877 + mo_energy = [-7.11000319e-01 2.43190588e-01 9.89454636e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148367e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985338675 LUMO = 0.257898802646048 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227815e+00 5.03339984e+00 + 7.34560514e+00 9.04714805e+00 9.08298246e+00 9.09504344e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480835e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550648031651 LUMO = 0.110061681702294 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740676e-01 + 8.28490810e-01 8.34012216e-01 2.08904612e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248597e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767062e+01 1.38198844e+01 + 1.98991512e+01 1.99315972e+01 1.99479064e+01 3.09545833e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248597e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767062e+01 1.38198844e+01 + 1.98991512e+01 1.99315972e+01 1.99479064e+01 3.09545833e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012216e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655081 27.80502335 78.38145498 230.66861491 + 385.92647788 385.94255999 688.56464766] +beta-B1u nocc = 0 + mo_energy = [7.82775632e-02 3.28242363e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967893e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775632e-02 3.28242363e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967893e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673845741586 LUMO = 0.265525528620376 + mo_energy = [-5.21673846e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050233e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993909406 Ecoul = 28.433440869722848 +cycle= 11 E= -74.8189490693712 delta_E= 7.11e-14 |g|= 8.87e-09 |ddm|= 6.87e-08 + CPU time for cycle= 11 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.25492e-08 +Linear dependence found in DIIS error vectors. +diis-c [-1.41468977e-15 -5.31444332e-02 4.97614787e-01 5.50342488e-01 + 1.75921135e-09 1.40298546e-06 -2.05073327e-05 -1.13409241e-04 + 5.31967003e-03] +alpha HOMO (B3u) = -0.61155198566976 LUMO (Ag) = 0.103097619158178 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182241222743 LUMO = 0.103097619158178 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497645e-01 + 7.83024854e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471528e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049033e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306503e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427218e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427218e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024854e-01 2.28288743e+00 4.48471528e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808355 78.35097434 230.6579906 + 385.91821657 385.93644435 688.56170417] +alpha-B1u nocc = 1 HOMO = -0.711000317689847 LUMO = 0.24319058877244 + mo_energy = [-7.11000318e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148367e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000317689885 LUMO = 0.243190588771996 + mo_energy = [-7.11000318e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148367e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.61155198566976 LUMO = 0.257898802606576 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560514e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647824258 LUMO = 0.110061681754861 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490811e-01 8.34012216e-01 2.08904612e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248597e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315972e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248597e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315972e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012216e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861491 + 385.92647788 385.94256 688.56464766] +beta-B1u nocc = 0 + mo_energy = [7.82775640e-02 3.28242363e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775640e-02 3.28242363e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673843199049 LUMO = 0.265525528711917 + mo_energy = [-5.21673843e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050233e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993650831 Ecoul = 28.43344086713705 +cycle= 12 E= -74.8189490693713 delta_E= -4.26e-14 |g|= 5.09e-09 |ddm|= 2.98e-09 + CPU time for cycle= 12 3.88 sec, wall time 0.98 sec +diis-norm(errvec)=7.19192e-09 +Linear dependence found in DIIS error vectors. +diis-c [-6.71530572e-16 -3.57532885e-02 3.21067407e-01 3.54986889e-01 + 3.56113194e-01 7.29872328e-07 -1.02523291e-05 -9.55792001e-05 + 3.69090007e-03] +alpha HOMO (B3u) = -0.611551985533546 LUMO (Ag) = 0.103097619215614 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412156308 LUMO = 0.103097619215614 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497645e-01 + 7.83024854e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427218e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427218e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024854e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808355 78.35097434 230.6579906 + 385.91821657 385.93644435 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000316980956 LUMO = 0.243190588852035 + mo_energy = [-7.11000317e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000316981066 LUMO = 0.243190588851954 + mo_energy = [-7.11000317e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985533546 LUMO = 0.257898802601692 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647749842 LUMO = 0.110061681781222 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490811e-01 8.34012216e-01 2.08904612e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248597e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248597e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012216e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861491 + 385.92647788 385.94256 688.56464766] +beta-B1u nocc = 0 + mo_energy = [7.82775643e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775643e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673842481368 LUMO = 0.265525528745747 + mo_energy = [-5.21673842e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993509002 Ecoul = 28.433440865718755 +cycle= 13 E= -74.8189490693713 delta_E= -1.42e-14 |g|= 3.61e-09 |ddm|= 9.7e-10 + CPU time for cycle= 13 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=5.10348e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.42497672e-16 -2.72488755e-02 2.36525483e-01 2.62011192e-01 + 2.62821554e-01 2.63099880e-01 -2.86074688e-06 -9.15413061e-05 + 2.88516896e-03] +alpha HOMO (B3u) = -0.611551985612014 LUMO (Ag) = 0.103097619241591 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412138299 LUMO = 0.103097619241591 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497645e-01 + 7.83024854e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427218e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427218e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024854e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808355 78.35097434 230.6579906 + 385.91821657 385.93644435 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000316803148 LUMO = 0.243190588876661 + mo_energy = [-7.11000317e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000316803117 LUMO = 0.243190588876672 + mo_energy = [-7.11000317e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985612014 LUMO = 0.257898802594848 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647711962 LUMO = 0.110061681792717 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490811e-01 8.34012216e-01 2.08904612e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248597e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248597e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012216e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647788 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775643e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775643e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673842091277 LUMO = 0.265525528775554 + mo_energy = [-5.21673842e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993475227 Ecoul = 28.433440865381037 +cycle= 14 E= -74.8189490693712 delta_E= 4.26e-14 |g|= 2.91e-09 |ddm|= 6.12e-10 + CPU time for cycle= 14 3.90 sec, wall time 0.98 sec +diis-norm(errvec)=4.11759e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.50966510e-16 -2.20261688e-02 1.86868279e-01 2.07631577e-01 + 2.08241594e-01 2.08441077e-01 2.08530557e-01 -8.69275937e-05 + 2.40001318e-03] +alpha HOMO (B3u) = -0.611551985510509 LUMO (Ag) = 0.103097619263672 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412110541 LUMO = 0.103097619263672 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497645e-01 + 7.83024854e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024854e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808355 78.35097434 230.6579906 + 385.91821657 385.93644435 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000316568862 LUMO = 0.243190588906853 + mo_energy = [-7.11000317e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000316568896 LUMO = 0.243190588906946 + mo_energy = [-7.11000317e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391468e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985510509 LUMO = 0.257898802598762 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647696531 LUMO = 0.110061681801728 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012216e-01 2.08904612e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248597e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248597e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012216e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775644e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775644e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673842015114 LUMO = 0.265525528765759 + mo_energy = [-5.21673842e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993447266 Ecoul = 28.433440865101367 +cycle= 15 E= -74.8189490693713 delta_E= -5.68e-14 |g|= 2.44e-09 |ddm|= 4.21e-10 + CPU time for cycle= 15 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=3.44646e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.08630371e-15 -1.48497571e-02 1.56870633e-01 1.71063890e-01 + 1.71318040e-01 1.71411073e-01 1.71454153e-01 1.71480838e-01 + 1.25112986e-03] +alpha HOMO (B3u) = -0.611551983156258 LUMO (Ag) = 0.103097619233962 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412016611 LUMO = 0.103097619233962 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497645e-01 + 7.83024854e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427218e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427218e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024854e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.6579906 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000316185542 LUMO = 0.243190588909417 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000316185499 LUMO = 0.243190588909207 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551983156258 LUMO = 0.257898802812164 + mo_energy = [-6.11551983e-01 2.57898803e-01 1.02724175e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647701124 LUMO = 0.110061681878257 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775646e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775646e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673843329225 LUMO = 0.265525528620238 + mo_energy = [-5.21673843e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993354033 Ecoul = 28.433440864169057 +cycle= 16 E= -74.8189490693713 delta_E= 1.42e-14 |g|= 3.13e-09 |ddm|= 5.11e-09 + CPU time for cycle= 16 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=4.42886e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.01066040e-16 -6.19871143e-03 1.38157931e-01 1.44616987e-01 + 1.44656628e-01 1.44677972e-01 1.44684674e-01 1.44690963e-01 + 1.44713557e-01] +alpha HOMO (B3u) = -0.611551984256431 LUMO (Ag) = 0.103097619316702 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822411992563 LUMO = 0.103097619316702 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024854e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024854e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315785209 LUMO = 0.243190589001458 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315785237 LUMO = 0.243190589001292 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454637e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551984256431 LUMO = 0.257898802695151 + mo_energy = [-6.11551984e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647659955 LUMO = 0.110061681898078 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775648e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775648e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.52167384293501 LUMO = 0.265525528645752 + mo_energy = [-5.21673843e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993307076 Ecoul = 28.433440863699552 +cycle= 17 E= -74.8189490693712 delta_E= 7.11e-14 |g|= 2.94e-09 |ddm|= 3.95e-09 + CPU time for cycle= 17 3.90 sec, wall time 0.98 sec +diis-norm(errvec)=4.15592e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 1.59798822e-16 1.47737750e-01 -2.17743111e-02 1.37940981e-01 + 1.44296655e-01 1.46708007e-01 1.47929609e-01 1.48656178e-01 + 1.48505131e-01] +alpha HOMO (B3u) = -0.611551984728922 LUMO (Ag) = 0.10309761932057 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822411975063 LUMO = 0.10309761932057 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315171036 LUMO = 0.243190589044045 + mo_energy = [-7.11000315e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.71100031517117 LUMO = 0.243190589043768 + mo_energy = [-7.11000315e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551984728922 LUMO = 0.257898802620278 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647607359 LUMO = 0.110061681867467 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011247e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011247e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775649e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775649e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841534076 LUMO = 0.265525528736976 + mo_energy = [-5.21673842e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993186127 Ecoul = 28.43344086248991 +cycle= 18 E= -74.8189490693714 delta_E= -1.71e-13 |g|= 9.44e-10 |ddm|= 1.87e-09 + CPU time for cycle= 18 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.3354e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551984846412 LUMO (Ag) = 0.103097619333195 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822411992306 LUMO = 0.103097619333195 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315498079 LUMO = 0.243190589015609 + mo_energy = [-7.11000315e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.71100031549816 LUMO = 0.243190589015489 + mo_energy = [-7.11000315e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551984846412 LUMO = 0.257898802640408 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647617153 LUMO = 0.110061681845518 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011247e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011247e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775648e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775648e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841415856 LUMO = 0.26552552876951 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993201941 Ecoul = 28.433440862648126 +cycle= 19 E= -74.8189490693713 delta_E= 8.53e-14 |g|= 9.8e-10 |ddm|= 6.75e-10 + CPU time for cycle= 19 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.38531e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985044824 LUMO (Ag) = 0.103097619338294 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822411999139 LUMO = 0.103097619338294 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315539615 LUMO = 0.243190589018998 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315539651 LUMO = 0.243190589019039 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985044824 LUMO = 0.257898802624293 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647619684 LUMO = 0.110061681843458 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011247e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011247e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775648e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775648e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841405426 LUMO = 0.26552552876472 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.2523899324149 Ecoul = 28.433440863043614 +cycle= 20 E= -74.8189490693713 delta_E= 0 |g|= 7.42e-10 |ddm|= 2.56e-10 + CPU time for cycle= 20 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.04965e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985129818 LUMO (Ag) = 0.103097619339594 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412001628 LUMO = 0.103097619339594 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315555016 LUMO = 0.243190589021401 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315555017 LUMO = 0.24319058902153 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985129818 LUMO = 0.257898802617135 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647623027 LUMO = 0.110061681841816 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775648e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775648e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.52167384143704 LUMO = 0.265525528757119 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.2523899326437 Ecoul = 28.43344086327243 +cycle= 21 E= -74.8189490693713 delta_E= 2.84e-14 |g|= 6.26e-10 |ddm|= 1.13e-10 + CPU time for cycle= 21 3.90 sec, wall time 0.98 sec +diis-norm(errvec)=8.858e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985178922 LUMO (Ag) = 0.103097619341538 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182241200252 LUMO = 0.103097619341538 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315559191 LUMO = 0.24319058902376 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315559213 LUMO = 0.243190589023563 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985178922 LUMO = 0.25789880261289 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647625275 LUMO = 0.11006168184319 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.52167384146401 LUMO = 0.265525528751302 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993279157 Ecoul = 28.433440863420344 +cycle= 22 E= -74.8189490693712 delta_E= 2.84e-14 |g|= 5.56e-10 |ddm|= 1.03e-10 + CPU time for cycle= 22 3.90 sec, wall time 0.98 sec +diis-norm(errvec)=7.86199e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985208932 LUMO (Ag) = 0.103097619343311 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412002365 LUMO = 0.103097619343311 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315555567 LUMO = 0.243190589026352 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315555537 LUMO = 0.243190589026215 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985208932 LUMO = 0.257898802609878 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647628063 LUMO = 0.110061681842568 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841501357 LUMO = 0.265525528743675 + mo_energy = [-5.21673842e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993291217 Ecoul = 28.43344086354095 +cycle= 23 E= -74.8189490693712 delta_E= 1.42e-14 |g|= 5.15e-10 |ddm|= 1.28e-10 + CPU time for cycle= 23 3.88 sec, wall time 0.98 sec +diis-norm(errvec)=7.285e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985234409 LUMO (Ag) = 0.103097619344644 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412002337 LUMO = 0.103097619344644 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315551651 LUMO = 0.243190589028124 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315551765 LUMO = 0.243190589028499 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985234409 LUMO = 0.257898802607524 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647630272 LUMO = 0.110061681842372 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841531065 LUMO = 0.265525528737645 + mo_energy = [-5.21673842e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993300601 Ecoul = 28.43344086363471 +cycle= 24 E= -74.8189490693713 delta_E= -8.53e-14 |g|= 4.89e-10 |ddm|= 1.07e-10 + CPU time for cycle= 24 3.88 sec, wall time 0.97 sec +diis-norm(errvec)=6.91233e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61155198538201 LUMO (Ag) = 0.103097619347997 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412005208 LUMO = 0.103097619347997 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.71100031554252 LUMO = 0.243190589032012 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315542625 LUMO = 0.2431905890321 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.61155198538201 LUMO = 0.257898802593896 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647627533 LUMO = 0.1100616818395 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841430381 LUMO = 0.265525528746177 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993301596 Ecoul = 28.433440863644687 +cycle= 25 E= -74.8189490693713 delta_E= 2.84e-14 |g|= 3.55e-10 |ddm|= 3.19e-10 + CPU time for cycle= 25 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=5.01367e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985456856 LUMO (Ag) = 0.103097619350083 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412007517 LUMO = 0.103097619350083 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315544733 LUMO = 0.243190589032351 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315544801 LUMO = 0.243190589032021 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985456856 LUMO = 0.257898802588293 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.0755064762586 LUMO = 0.110061681836348 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841349448 LUMO = 0.265525528753179 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993300854 Ecoul = 28.433440863637202 +cycle= 26 E= -74.8189490693713 delta_E= -7.11e-14 |g|= 2.62e-10 |ddm|= 1.58e-10 + CPU time for cycle= 26 3.88 sec, wall time 0.98 sec +diis-norm(errvec)=3.69939e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985472022 LUMO (Ag) = 0.103097619352149 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182241200679 LUMO = 0.103097619352149 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.71100031553797 LUMO = 0.243190589032975 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.71100031553805 LUMO = 0.243190589033003 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985472022 LUMO = 0.257898802587847 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647623655 LUMO = 0.110061681837162 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841309601 LUMO = 0.265525528757235 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.2523899329615 Ecoul = 28.433440863590278 +cycle= 27 E= -74.8189490693712 delta_E= 1.14e-13 |g|= 2.33e-10 |ddm|= 6.96e-11 + CPU time for cycle= 27 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=3.29047e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985488053 LUMO (Ag) = 0.103097619353977 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412005898 LUMO = 0.103097619353977 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315522592 LUMO = 0.243190589035079 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315522664 LUMO = 0.24319058903469 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985488053 LUMO = 0.257898802585867 + mo_energy = [-6.11551985e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647622174 LUMO = 0.110061681836498 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841286232 LUMO = 0.265525528758256 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993293512 Ecoul = 28.433440863563888 +cycle= 28 E= -74.8189490693712 delta_E= 0 |g|= 2.06e-10 |ddm|= 4.05e-11 + CPU time for cycle= 28 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=2.91465e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985502621 LUMO (Ag) = 0.10309761935457 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182241200539 LUMO = 0.10309761935457 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315512683 LUMO = 0.243190589036252 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315512714 LUMO = 0.243190589036132 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985502621 LUMO = 0.257898802584606 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647621298 LUMO = 0.110061681836815 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841270215 LUMO = 0.265525528758967 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993292118 Ecoul = 28.433440863549897 +cycle= 29 E= -74.8189490693713 delta_E= -5.68e-14 |g|= 1.87e-10 |ddm|= 3.27e-11 + CPU time for cycle= 29 3.88 sec, wall time 0.98 sec +diis-norm(errvec)=2.64732e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985518831 LUMO (Ag) = 0.103097619355374 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412005276 LUMO = 0.103097619355374 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315506382 LUMO = 0.243190589036976 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315506395 LUMO = 0.243190589037061 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985518831 LUMO = 0.257898802582689 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.0755064762064 LUMO = 0.110061681835016 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841255448 LUMO = 0.265525528760073 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993291308 Ecoul = 28.433440863541765 +cycle= 30 E= -74.8189490693713 delta_E= -2.84e-14 |g|= 1.7e-10 |ddm|= 3.36e-11 + CPU time for cycle= 30 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=2.39844e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985536734 LUMO (Ag) = 0.103097619356521 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412005399 LUMO = 0.103097619356521 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315502548 LUMO = 0.243190589037718 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315502632 LUMO = 0.243190589037796 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985536734 LUMO = 0.257898802581091 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647620197 LUMO = 0.110061681835127 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841240505 LUMO = 0.265525528761297 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993290814 Ecoul = 28.433440863536852 +cycle= 31 E= -74.8189490693713 delta_E= 2.84e-14 |g|= 1.51e-10 |ddm|= 3.69e-11 + CPU time for cycle= 31 3.91 sec, wall time 0.98 sec +diis-norm(errvec)=2.14412e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985557007 LUMO (Ag) = 0.103097619356964 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412005876 LUMO = 0.103097619356964 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315501399 LUMO = 0.243190589038179 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315501397 LUMO = 0.243190589038279 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985557007 LUMO = 0.257898802579394 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647619611 LUMO = 0.110061681835721 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.52167384122404 LUMO = 0.265525528762747 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993290493 Ecoul = 28.433440863533626 +cycle= 32 E= -74.8189490693713 delta_E= -2.84e-14 |g|= 1.33e-10 |ddm|= 4.08e-11 + CPU time for cycle= 32 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.87464e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985579709 LUMO (Ag) = 0.103097619357171 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182241200654 LUMO = 0.103097619357171 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315502401 LUMO = 0.243190589038681 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.7110003155024 LUMO = 0.243190589038463 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985579709 LUMO = 0.257898802577523 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647619013 LUMO = 0.110061681833266 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841205996 LUMO = 0.265525528764484 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.2523899329039 Ecoul = 28.43344086353259 +cycle= 33 E= -74.8189490693713 delta_E= 0 |g|= 1.11e-10 |ddm|= 4.71e-11 + CPU time for cycle= 33 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.57274e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985594748 LUMO (Ag) = 0.103097619358294 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412007084 LUMO = 0.103097619358294 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315503863 LUMO = 0.243190589038318 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315503917 LUMO = 0.243190589038562 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985594748 LUMO = 0.257898802576384 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647618816 LUMO = 0.110061681833839 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841193936 LUMO = 0.265525528765597 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.2523899329057 Ecoul = 28.433440863534482 +cycle= 34 E= -74.8189490693712 delta_E= 9.95e-14 |g|= 9.68e-11 |ddm|= 2.85e-11 + CPU time for cycle= 34 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.37266e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985605917 LUMO (Ag) = 0.103097619357502 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412007446 LUMO = 0.103097619357502 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315504803 LUMO = 0.2431905890386 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315504911 LUMO = 0.243190589038709 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985605917 LUMO = 0.257898802575358 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647618544 LUMO = 0.110061681834053 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841186003 LUMO = 0.265525528766453 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993290739 Ecoul = 28.433440863536106 +cycle= 35 E= -74.8189490693713 delta_E= -7.11e-14 |g|= 8.65e-11 |ddm|= 2.14e-11 + CPU time for cycle= 35 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.22267e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985615597 LUMO (Ag) = 0.103097619358349 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412007639 LUMO = 0.103097619358349 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315504993 LUMO = 0.243190589038453 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.71100031550492 LUMO = 0.24319058903853 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985615597 LUMO = 0.257898802574757 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647618362 LUMO = 0.110061681833896 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841179268 LUMO = 0.265525528767072 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993290759 Ecoul = 28.433440863536397 +cycle= 36 E= -74.8189490693712 delta_E= 8.53e-14 |g|= 7.98e-11 |ddm|= 2.3e-11 + CPU time for cycle= 36 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=1.11051e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985624085 LUMO (Ag) = 0.103097619358347 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182241200789 LUMO = 0.103097619358347 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315505086 LUMO = 0.243190589038941 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315505058 LUMO = 0.243190589038542 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985624085 LUMO = 0.257898802574117 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647618105 LUMO = 0.110061681833649 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841172594 LUMO = 0.265525528767743 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993290682 Ecoul = 28.433440863535623 +cycle= 37 E= -74.8189490693712 delta_E= 0 |g|= 7.15e-11 |ddm|= 1.88e-11 + CPU time for cycle= 37 3.88 sec, wall time 0.98 sec +diis-norm(errvec)=1.00306e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985631992 LUMO (Ag) = 0.103097619358199 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412008122 LUMO = 0.103097619358199 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315505217 LUMO = 0.24319058903889 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315505348 LUMO = 0.243190589038632 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985631992 LUMO = 0.257898802573101 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.0755064761784 LUMO = 0.110061681833333 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.52167384116601 LUMO = 0.265525528768462 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993290495 Ecoul = 28.433440863533658 +cycle= 38 E= -74.8189490693713 delta_E= -8.53e-14 |g|= 6.28e-11 |ddm|= 1.61e-11 + CPU time for cycle= 38 3.90 sec, wall time 0.98 sec +diis-norm(errvec)=8.85835e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985639003 LUMO (Ag) = 0.103097619358319 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182241200831 LUMO = 0.103097619358319 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315505608 LUMO = 0.243190589038842 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315505745 LUMO = 0.24319058903872 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985639003 LUMO = 0.257898802572863 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647617674 LUMO = 0.110061681832814 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.52167384115966 LUMO = 0.265525528768986 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993290523 Ecoul = 28.433440863534003 +cycle= 39 E= -74.8189490693712 delta_E= 5.68e-14 |g|= 5.61e-11 |ddm|= 1.58e-11 + CPU time for cycle= 39 3.90 sec, wall time 0.98 sec +diis-norm(errvec)=8.15097e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985645441 LUMO (Ag) = 0.103097619358118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412008553 LUMO = 0.103097619358118 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315506031 LUMO = 0.243190589038568 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315506169 LUMO = 0.243190589038552 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985645441 LUMO = 0.25789880257205 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647617549 LUMO = 0.110061681832477 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841153774 LUMO = 0.265525528769668 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993290166 Ecoul = 28.433440863530464 +cycle= 40 E= -74.8189490693712 delta_E= 2.84e-14 |g|= 4.94e-11 |ddm|= 1.41e-11 + CPU time for cycle= 40 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=6.9385e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985650885 LUMO (Ag) = 0.103097619358744 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412008746 LUMO = 0.103097619358744 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315506462 LUMO = 0.243190589038891 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315506536 LUMO = 0.243190589038822 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985650885 LUMO = 0.257898802571609 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647617211 LUMO = 0.110061681833477 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841148678 LUMO = 0.265525528770061 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.2523899329011 Ecoul = 28.43344086352985 +cycle= 41 E= -74.8189490693712 delta_E= -4.26e-14 |g|= 4.44e-11 |ddm|= 1.3e-11 + CPU time for cycle= 41 3.90 sec, wall time 0.98 sec +diis-norm(errvec)=6.2323e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985655464 LUMO (Ag) = 0.103097619358511 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412008843 LUMO = 0.103097619358511 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315506862 LUMO = 0.243190589038926 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315506895 LUMO = 0.243190589038541 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985655464 LUMO = 0.257898802571391 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647617072 LUMO = 0.110061681832397 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841144496 LUMO = 0.265525528770552 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993289926 Ecoul = 28.433440863527977 +cycle= 42 E= -74.8189490693713 delta_E= -4.26e-14 |g|= 3.88e-11 |ddm|= 1.73e-11 + CPU time for cycle= 42 3.90 sec, wall time 0.98 sec +diis-norm(errvec)=5.67705e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985659344 LUMO (Ag) = 0.103097619359093 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412008972 LUMO = 0.103097619359093 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315507178 LUMO = 0.243190589038894 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.71100031550726 LUMO = 0.243190589038788 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985659344 LUMO = 0.257898802571109 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.0755064761698 LUMO = 0.110061681832573 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.52167384114105 LUMO = 0.265525528770921 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993289932 Ecoul = 28.433440863528073 +cycle= 43 E= -74.8189490693712 delta_E= 4.26e-14 |g|= 3.56e-11 |ddm|= 1.36e-11 + CPU time for cycle= 43 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=5.04461e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985662802 LUMO (Ag) = 0.103097619358943 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412009139 LUMO = 0.103097619358943 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315507503 LUMO = 0.243190589039137 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315507673 LUMO = 0.243190589038637 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985662802 LUMO = 0.257898802570908 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647616863 LUMO = 0.110061681832173 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841137622 LUMO = 0.265525528771409 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993289764 Ecoul = 28.43344086352637 +cycle= 44 E= -74.8189490693713 delta_E= -2.84e-14 |g|= 3.3e-11 |ddm|= 1.07e-11 + CPU time for cycle= 44 3.90 sec, wall time 0.98 sec +diis-norm(errvec)=4.60329e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985665949 LUMO (Ag) = 0.10309761935939 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182241200927 LUMO = 0.10309761935939 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315508041 LUMO = 0.243190589038853 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315508074 LUMO = 0.243190589038785 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985665949 LUMO = 0.257898802570415 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647616686 LUMO = 0.110061681832332 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841134783 LUMO = 0.265525528771783 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993289906 Ecoul = 28.433440863527853 +cycle= 45 E= -74.8189490693712 delta_E= 5.68e-14 |g|= 2.91e-11 |ddm|= 1.57e-11 + CPU time for cycle= 45 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=4.07046e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985668769 LUMO (Ag) = 0.103097619358783 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418224120094 LUMO = 0.103097619358783 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.71100031550828 LUMO = 0.243190589038844 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315508451 LUMO = 0.243190589038721 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985668769 LUMO = 0.257898802570153 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647616578 LUMO = 0.110061681833061 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841132178 LUMO = 0.265525528771932 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993289685 Ecoul = 28.433440863525618 +cycle= 46 E= -74.8189490693712 delta_E= -1.42e-14 |g|= 2.58e-11 |ddm|= 1.19e-11 + CPU time for cycle= 46 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=3.59025e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985671306 LUMO (Ag) = 0.103097619358965 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412009461 LUMO = 0.103097619358965 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315508759 LUMO = 0.243190589038979 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315508812 LUMO = 0.243190589038671 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985671306 LUMO = 0.257898802570017 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647616432 LUMO = 0.110061681831404 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841129693 LUMO = 0.26552552877243 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.2523899328963 Ecoul = 28.433440863525032 +cycle= 47 E= -74.8189490693713 delta_E= -4.26e-14 |g|= 2.36e-11 |ddm|= 2.03e-11 + CPU time for cycle= 47 3.89 sec, wall time 0.98 sec +diis-norm(errvec)=3.68927e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985673567 LUMO (Ag) = 0.103097619359318 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182241200957 LUMO = 0.103097619359318 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315509183 LUMO = 0.243190589039032 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315509259 LUMO = 0.243190589038529 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985673567 LUMO = 0.25789880256993 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647616433 LUMO = 0.110061681831895 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841127671 LUMO = 0.265525528772652 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993289699 Ecoul = 28.43344086352571 +cycle= 48 E= -74.8189490693713 delta_E= -1.42e-14 |g|= 3.06e-11 |ddm|= 1.51e-11 + CPU time for cycle= 48 3.88 sec, wall time 0.98 sec +diis-norm(errvec)=4.15543e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985675429 LUMO (Ag) = 0.103097619359453 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412009657 LUMO = 0.103097619359453 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315509447 LUMO = 0.243190589038757 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315509525 LUMO = 0.243190589038777 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985675429 LUMO = 0.257898802569912 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647616411 LUMO = 0.110061681832357 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841125742 LUMO = 0.265525528772624 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993289581 Ecoul = 28.433440863524513 +cycle= 49 E= -74.8189490693713 delta_E= -1.42e-14 |g|= 2e-11 |ddm|= 1.41e-11 + CPU time for cycle= 49 3.90 sec, wall time 0.98 sec +diis-norm(errvec)=2.71613e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985677161 LUMO (Ag) = 0.103097619359327 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412009739 LUMO = 0.103097619359327 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315509787 LUMO = 0.243190589038751 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315509892 LUMO = 0.24319058903879 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985677161 LUMO = 0.257898802569798 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647616388 LUMO = 0.110061681831731 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841124065 LUMO = 0.26552552877298 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993289587 Ecoul = 28.433440863524545 +cycle= 50 E= -74.8189490693713 delta_E= -1.42e-14 |g|= 1.81e-11 |ddm|= 1.57e-11 + CPU time for cycle= 50 3.88 sec, wall time 0.98 sec +diis-norm(errvec)=2.41187e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611551985678672 LUMO (Ag) = 0.103097619359181 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41822412009785 LUMO = 0.103097619359181 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315510099 LUMO = 0.243190589038574 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315510055 LUMO = 0.243190589038471 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985678672 LUMO = 0.25789880256975 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647616256 LUMO = 0.11006168183275 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841122628 LUMO = 0.265525528773189 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.25238993289477 Ecoul = 28.433440863523494 +cycle= 51 E= -74.8189490693713 delta_E= 2.84e-14 |g|= 1.92e-11 |ddm|= 8.91e-12 + CPU time for cycle= 51 3.90 sec, wall time 0.98 sec +alpha HOMO (B3u) = -0.611551985683689 LUMO (Ag) = 0.103097619359365 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182241201002 LUMO = 0.103097619359365 + mo_energy = [-2.07074130e+01 -1.41822412e+00 1.03097619e-01 5.72497646e-01 + 7.83024855e-01 8.13839114e-01 2.02589680e+00 2.28288743e+00 + 2.34552507e+00 4.48471529e+00 4.52782528e+00 4.54250324e+00 + 5.70940232e+00 5.78825669e+00 6.07049034e+00 1.22575431e+01 + 1.23246251e+01 1.23471949e+01 1.36886800e+01 1.37716887e+01 + 1.71776571e+01 1.98361818e+01 1.98884147e+01 1.99200534e+01 + 1.99306504e+01 3.08591423e+01 3.09316176e+01 3.09559072e+01 + 3.27771136e+01 3.28516160e+01 4.56660359e+01 8.03451511e+01 + 8.04010121e+01 1.11922103e+02 1.22906057e+02 1.22952770e+02 + 1.22968368e+02 1.97404385e+02 1.97440290e+02 2.56124626e+02 + 4.51532045e+02 4.51552845e+02 4.51559783e+02 4.84332315e+02 + 4.84352385e+02 5.67630824e+02 1.22227116e+03 1.22228043e+03 + 1.26933039e+03 4.06662341e+03] +alpha-B1g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B2g nocc = 0 + mo_energy = [8.05427219e-01 2.32895697e+00 4.50970492e+00 4.53881764e+00 + 5.76790131e+00 1.22965661e+01 1.23415417e+01 1.37505753e+01 + 1.98648336e+01 1.99068430e+01 1.99279987e+01 3.09013492e+01 + 3.09498285e+01 3.28328261e+01 8.03869932e+01 1.22933291e+02 + 1.22964467e+02 1.97431297e+02 4.51544176e+02 4.51558049e+02 + 4.84347363e+02 1.22227811e+03] +alpha-B3g nocc = 0 + mo_energy = [7.83024855e-01 2.28288743e+00 4.48471529e+00 4.52782528e+00 + 5.70940232e+00 1.22575431e+01 1.23246251e+01 1.36886800e+01 + 1.98361818e+01 1.98884147e+01 1.99200534e+01 3.08591423e+01 + 3.09316176e+01 3.27771136e+01 8.03451511e+01 1.22906057e+02 + 1.22952770e+02 1.97404385e+02 4.51532045e+02 4.51552845e+02 + 4.84332315e+02 1.22227116e+03] +alpha-Au nocc = 0 + mo_energy = [ 1.8312724 5.00227816 9.04714805 9.08298246 11.84021751 + 25.77470836 25.82327456 27.74808356 78.35097434 230.65799061 + 385.91821657 385.93644436 688.56170418] +alpha-B1u nocc = 1 HOMO = -0.711000315511194 LUMO = 0.243190589038641 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B2u nocc = 1 HOMO = -0.711000315511269 LUMO = 0.243190589038449 + mo_energy = [-7.11000316e-01 2.43190589e-01 9.89454638e-01 1.81095272e+00 + 1.84374461e+00 2.84655813e+00 4.96391469e+00 5.02557602e+00 + 7.27158113e+00 9.02060435e+00 9.06798869e+00 9.09202264e+00 + 1.17908960e+01 1.18700337e+01 1.80047932e+01 2.57385083e+01 + 2.58029965e+01 2.58354706e+01 2.76988412e+01 2.77777681e+01 + 4.48008264e+01 7.83148368e+01 7.83726979e+01 1.10188648e+02 + 2.30637591e+02 2.30670240e+02 2.64521810e+02 3.85904554e+02 + 3.85928848e+02 3.85941003e+02 6.32054038e+02 6.88552575e+02 + 6.88567185e+02 1.54643728e+03] +alpha-B3u nocc = 1 HOMO = -0.611551985683689 LUMO = 0.257898802569047 + mo_energy = [-6.11551986e-01 2.57898803e-01 1.02724174e+00 1.83127240e+00 + 1.84796113e+00 2.90623629e+00 5.00227816e+00 5.03339984e+00 + 7.34560515e+00 9.04714805e+00 9.08298246e+00 9.09504345e+00 + 1.18402175e+01 1.18800138e+01 1.80806469e+01 2.57747084e+01 + 2.58232746e+01 2.58395409e+01 2.77480836e+01 2.77876870e+01 + 4.48648798e+01 7.83509743e+01 7.83799460e+01 1.10234638e+02 + 2.30657991e+02 2.30674325e+02 2.64550827e+02 3.85918217e+02 + 3.85936444e+02 3.85942523e+02 6.32070106e+02 6.88561704e+02 + 6.88569013e+02 1.54644470e+03] +beta-Ag nocc = 2 HOMO = -1.07550647616044 LUMO = 0.110061681832272 + mo_energy = [-2.06291382e+01 -1.07550648e+00 1.10061682e-01 6.04740677e-01 + 8.28490812e-01 8.34012217e-01 2.08904613e+00 2.40165646e+00 + 2.42032367e+00 4.52143018e+00 4.54783842e+00 4.55662880e+00 + 5.85523040e+00 5.85762839e+00 6.14525705e+00 1.23259182e+01 + 1.23665504e+01 1.23800910e+01 1.38011246e+01 1.38262509e+01 + 1.72363454e+01 1.98769766e+01 1.99173739e+01 1.99417837e+01 + 1.99499491e+01 3.09263831e+01 3.09747718e+01 3.09909496e+01 + 3.28462848e+01 3.28866577e+01 4.57002517e+01 8.03797904e+01 + 8.04191961e+01 1.11939063e+02 1.22936761e+02 1.22972904e+02 + 1.22984971e+02 1.97418876e+02 1.97448160e+02 2.56132414e+02 + 4.51539384e+02 4.51557714e+02 4.51563827e+02 4.84337664e+02 + 4.84355418e+02 5.67634208e+02 1.22227292e+03 1.22228151e+03 + 1.26933179e+03 4.06662389e+03] +beta-B1g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B2g nocc = 0 + mo_energy = [8.29248598e-01 2.40528722e+00 4.53683669e+00 4.55443241e+00 + 5.85603093e+00 1.23496205e+01 1.23767063e+01 1.38198844e+01 + 1.98991512e+01 1.99315973e+01 1.99479064e+01 3.09545834e+01 + 3.09869029e+01 3.28764913e+01 8.04093088e+01 1.22957834e+02 + 1.22981953e+02 1.97440826e+02 4.51550074e+02 4.51562299e+02 + 4.84350975e+02 1.22227936e+03] +beta-B3g nocc = 0 + mo_energy = [8.34012217e-01 2.42032367e+00 4.52143018e+00 4.54783842e+00 + 5.85762839e+00 1.23259182e+01 1.23665504e+01 1.38011246e+01 + 1.98769766e+01 1.99173739e+01 1.99417837e+01 3.09263831e+01 + 3.09747718e+01 3.28462848e+01 8.03797904e+01 1.22936761e+02 + 1.22972904e+02 1.97418876e+02 4.51539384e+02 4.51557714e+02 + 4.84337664e+02 1.22227292e+03] +beta-Au nocc = 0 + mo_energy = [ 1.85009654 5.05661924 9.07730127 9.10272693 11.90926088 + 25.82151439 25.85655082 27.80502335 78.38145499 230.66861492 + 385.92647789 385.94256 688.56464767] +beta-B1u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B2u nocc = 0 + mo_energy = [7.82775647e-02 3.28242364e-01 1.10640198e+00 1.84076746e+00 + 1.85567736e+00 2.96841124e+00 5.04221875e+00 5.06518853e+00 + 7.37644346e+00 9.05835133e+00 9.09211082e+00 9.10911173e+00 + 1.18866460e+01 1.19228350e+01 1.80807123e+01 2.57953608e+01 + 2.58419293e+01 2.58653395e+01 2.77763772e+01 2.78222638e+01 + 4.48452859e+01 7.83559429e+01 7.83967894e+01 1.10210082e+02 + 2.30651805e+02 2.30678709e+02 2.64530897e+02 3.85914423e+02 + 3.85935858e+02 3.85946582e+02 6.32057558e+02 6.88556445e+02 + 6.88569572e+02 1.54643855e+03] +beta-B3u nocc = 1 HOMO = -0.521673841117357 LUMO = 0.265525528773738 + mo_energy = [-5.21673841e-01 2.65525529e-01 1.04954752e+00 1.85009654e+00 + 1.85752432e+00 2.93784085e+00 5.05661924e+00 5.06803378e+00 + 7.37944469e+00 9.07730127e+00 9.10272693e+00 9.11124252e+00 + 1.19092609e+01 1.19273610e+01 1.81094610e+01 2.58215144e+01 + 2.58565508e+01 2.58682717e+01 2.78050234e+01 2.78280194e+01 + 4.48837761e+01 7.83814550e+01 7.84019053e+01 1.10244531e+02 + 2.30668615e+02 2.30682075e+02 2.64555322e+02 3.85926478e+02 + 3.85942560e+02 3.85947923e+02 6.32071985e+02 6.88564648e+02 + 6.88571214e+02 1.54644545e+03] +multiplicity = 2.0093122 2S+1 = 3.0062017 +E1 = -103.2523899328959 Ecoul = 28.433440863524662 +Extra cycle E= -74.8189490693712 delta_E= 5.68e-14 |g|= 1.33e-11 |ddm|= 8.91e-12 + CPU time for scf_cycle 289.80 sec, wall time 74.35 sec + CPU time for SCF 289.83 sec, wall time 74.36 sec +converged SCF energy = -74.8189490693712 = 2.0093122 2S+1 = 3.0062017 diff --git a/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDT/out.mrcc b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDT/out.mrcc new file mode 100644 index 0000000..4926201 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDT/out.mrcc @@ -0,0 +1,938 @@ +Starting run at: Fri Mar 28 21:45:26 EDT 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-03-28 21:45:26 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV7Z-FELLER +iface=cfour +uncontract=off +calc=CC(4) +ccprog=mrcc +mem=1950GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv7z-feller + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=cc(4) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=1950gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=standard + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-03-28 21:45:28 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 53 + Number of diagrams in T^4 equations: 74 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.3310E+16 + Probable CPU time per iteration step (hours): 233098.84 + Required memory (Mbytes): 3429163.7 + Number of intermediates: 104 + Number of intermediates to be stored: 44 + Length of intermediate file (Mbytes): 112049.5 + + ************************ 2025-03-28 21:45:30 ************************* + Executing xmrcc... + + ********************************************************************** + CC( 4 ) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 544 + Number of 2 -fold excitations: 451047 + Number of 3 -fold excitations: 198762216 + Number of 4 -fold excitations: 44298645014 + Total number of configurations: 44497858822 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 78646.6 + + ====================================================================== + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 964043.5297 964043.5297 + Integer: 399240.2907 + Total: 1363283.8204 1363283.8204 + + + ************************ 2025-03-29 01:25:46 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 6.9257E+11 + Probable CPU time per iteration step (hours): 6.93 + Required memory (Mbytes): 3429163.7 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 52224.6 + + ************************ 2025-03-29 01:25:46 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 544 + Number of 2 -fold excitations: 451047 + Total number of configurations: 451592 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 39305.4 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 1367805 + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 61625270 + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 122363455 + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 13405686 + Number of 3 -fold excitations: 198762216 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 26479.3398 210299.3883 + Integer: 35.8369 + Total: 26515.1767 210335.2251 + + + ************************ 2025-03-29 01:25:54 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 210299.4 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 544 + Number of 2-fold excitations: 451047 + Total number of determinants: 451592 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 39305.4 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.515127424677 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 3.50976077 + CPU time [min]: 109.320 Wall time [min]: 108.789 + + Iteration 1 CC energy: -75.07247557 Energy decrease: 0.55734815 + ====================================================================== + Norm of residual vector: 1.48473921 + CPU time [min]: 130.725 Wall time [min]: 129.223 + + Iteration 2 CC energy: -74.88206320 Energy decrease: 0.19041238 + ====================================================================== + Norm of residual vector: 0.38285021 + CPU time [min]: 152.420 Wall time [min]: 149.889 + + Iteration 3 CC energy: -75.02570631 Energy decrease: 0.14364312 + ====================================================================== + Norm of residual vector: 0.25700171 + CPU time [min]: 174.194 Wall time [min]: 170.816 + + Iteration 4 CC energy: -75.02636586 Energy decrease: 0.00065954 + ====================================================================== + Norm of residual vector: 0.10344613 + CPU time [min]: 195.681 Wall time [min]: 191.350 + + Iteration 5 CC energy: -75.07405979 Energy decrease: 0.04769394 + ====================================================================== + Norm of residual vector: 0.05077959 + CPU time [min]: 217.440 Wall time [min]: 212.338 + + Iteration 6 CC energy: -75.04498156 Energy decrease: 0.02907823 + ====================================================================== + Norm of residual vector: 0.04024071 + CPU time [min]: 239.314 Wall time [min]: 233.193 + + Iteration 7 CC energy: -75.06177230 Energy decrease: 0.01679074 + ====================================================================== + Norm of residual vector: 0.00687959 + CPU time [min]: 260.794 Wall time [min]: 253.689 + + Iteration 8 CC energy: -75.06154819 Energy decrease: 0.00022411 + ====================================================================== + Norm of residual vector: 0.00357576 + CPU time [min]: 283.423 Wall time [min]: 275.459 + + Iteration 9 CC energy: -75.06075200 Energy decrease: 0.00079619 + ====================================================================== + Norm of residual vector: 0.00094797 + CPU time [min]: 306.212 Wall time [min]: 297.515 + + Iteration 10 CC energy: -75.06037461 Energy decrease: 0.00037738 + ====================================================================== + Norm of residual vector: 0.00073574 + CPU time [min]: 328.290 Wall time [min]: 318.645 + + Iteration 11 CC energy: -75.06069661 Energy decrease: 0.00032200 + ====================================================================== + Norm of residual vector: 0.00021569 + CPU time [min]: 349.797 Wall time [min]: 339.181 + + Iteration 12 CC energy: -75.06062090 Energy decrease: 0.00007572 + ====================================================================== + Norm of residual vector: 0.00003496 + CPU time [min]: 371.242 Wall time [min]: 359.680 + + Iteration 13 CC energy: -75.06061770 Energy decrease: 0.00000320 + ====================================================================== + Norm of residual vector: 0.00002107 + CPU time [min]: 394.035 Wall time [min]: 381.200 + + Iteration 14 CC energy: -75.06062587 Energy decrease: 0.00000818 + ====================================================================== + Norm of residual vector: 0.00000565 + CPU time [min]: 416.018 Wall time [min]: 402.546 + + Iteration 15 CC energy: -75.06062472 Energy decrease: 0.00000116 + ====================================================================== + Norm of residual vector: 0.00000148 + CPU time [min]: 437.473 Wall time [min]: 423.060 + + Iteration 16 CC energy: -75.06062420 Energy decrease: 0.00000052 + ====================================================================== + Norm of residual vector: 0.00000064 + CPU time [min]: 459.029 Wall time [min]: 443.696 + + Iteration 17 CC energy: -75.06062440 Energy decrease: 0.00000020 + ====================================================================== + + Iteration has converged in 17 steps. + + Final results: + Total CCSD energy [au]: -75.060624400597 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 1367805 + CPU time [min]: 461.722 Wall time [min]: 444.800 + ====================================================================== + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 61625270 + CPU time [min]: 487.863 Wall time [min]: 453.003 + ====================================================================== + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 122363455 + CPU time [min]: 532.307 Wall time [min]: 465.467 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 13405686 + CPU time [min]: 539.719 Wall time [min]: 468.126 + ====================================================================== + Number of 3-fold excitations: 198762216 + + + CPU time [min]: 539.730 Wall time [min]: 468.130 + + Total CCSD[T] energy [au]: -75.068844549641 + Total CCSD(T) energy [au]: -75.058428312838 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.014632 2b -> 17b + 0.011168 2b -> 18b + -0.028777 2b -> 29b + 0.011137 2b -> 33b + -0.024765 2b -> 53b + -0.011821 2b -> 86b + 1.330545 3b -> 6b + -0.654384 3b -> 10b + -0.280395 3b -> 26b + -0.099494 3b -> 51b + 0.028595 3b -> 91b + 0.016494 2a -> 33a + 0.019999 2a -> 58a + -0.011884 2a -> 90a + 0.010804 3a -> 10a + 0.011900 3a -> 48a + 0.010143 3a -> 74a + -0.012823 4a -> 27a + -0.011198 4a -> 52a + -0.012827 5a -> 8a + -0.030196 5a -> 12a + -0.031904 5a -> 28a + 0.013490 5a -> 50a + -0.017482 5a -> 55a + 0.011043 5a -> 76a + -0.010931 2b 3b -> 5b 16b + -0.013344 2b 3b -> 10b 18b + 0.014962 2b 3b -> 18b 26b + -0.010275 2b 3b -> 4b 30b + -0.015520 2b 3b -> 7b 30b + 0.010364 2b 3b -> 11b 30b + -0.022038 2b 3b -> 5b 32b + 0.010029 2b 3b -> 10b 43b + 0.013112 2b 3b -> 26b 43b + -0.010511 2b 3b -> 43b 51b + -0.013744 2b 3b -> 7b 54b + -0.019539 2b 3b -> 5b 57b + 0.010115 2b 3b -> 5b 89b + -0.010031 2a 2b -> 40a 43b + -0.014302 3a 3b -> 18a 18b + 0.011167 3a 3b -> 40a 18b + -0.015785 3a 3b -> 29a 33b + -0.014036 3a 3b -> 53a 33b + 0.011376 3a 3b -> 18a 43b + -0.011628 3a 3b -> 40a 43b + -0.015462 3a 3b -> 29a 58b + -0.018464 3a 3b -> 53a 58b + 0.010180 3a 3b -> 86a 58b + 0.011058 3a 3b -> 53a 90b + -0.010116 3a 3b -> 86a 90b + -0.015886 3a 3b -> 32a 32b + -0.014479 3a 3b -> 57a 32b + -0.015191 3a 3b -> 32a 57b + -0.018540 3a 3b -> 57a 57b + 0.010377 3a 3b -> 89a 57b + 0.010917 3a 3b -> 57a 89b + -0.010115 3a 3b -> 89a 89b + -0.015832 3a 3b -> 30a 30b + -0.014094 3a 3b -> 54a 30b + -0.015534 3a 3b -> 30a 54b + -0.018517 3a 3b -> 54a 54b + 0.010197 3a 3b -> 87a 54b + 0.011094 3a 3b -> 54a 87b + -0.010119 3a 3b -> 87a 87b + 0.014902 3a 3b -> 10a 6b + 0.016200 3a 3b -> 26a 6b + -0.013690 3a 3b -> 6a 10b + -0.033454 3a 3b -> 10a 10b + -0.038056 3a 3b -> 26a 10b + -0.022387 3a 3b -> 51a 10b + -0.015138 3a 3b -> 6a 26b + -0.038563 3a 3b -> 10a 26b + -0.048239 3a 3b -> 26a 26b + -0.033103 3a 3b -> 51a 26b + 0.010905 3a 3b -> 91a 26b + -0.023904 3a 3b -> 10a 51b + -0.034324 3a 3b -> 26a 51b + -0.030608 3a 3b -> 51a 51b + 0.014523 3a 3b -> 91a 51b + 0.012092 3a 3b -> 26a 91b + 0.014950 3a 3b -> 51a 91b + -0.012595 3a 3b -> 91a 91b + 0.011584 2a 2b -> 28a 5b + 0.013921 3a 3b -> 12a 5b + 0.012137 3a 3b -> 28a 5b + -0.011543 5a 3b -> 33a 32b + -0.010864 5a 3b -> 58a 32b + -0.010588 5a 3b -> 33a 57b + -0.013041 5a 3b -> 58a 57b + -0.011170 5a 3b -> 31a 30b + -0.010296 5a 3b -> 56a 30b + -0.010647 5a 3b -> 31a 54b + -0.012910 5a 3b -> 56a 54b + -0.011131 5a 3b -> 32a 33b + -0.010253 5a 3b -> 57a 33b + -0.010577 5a 3b -> 32a 58b + -0.012867 5a 3b -> 57a 58b + 0.011950 5a 3b -> 6a 5b + 0.023751 5a 3b -> 10a 5b + 0.018630 5a 3b -> 26a 5b + -0.011898 5a 3b -> 48a 5b + -0.010876 5a 3b -> 74a 5b + 0.010508 5a 3b -> 12a 6b + 0.012490 5a 3b -> 28a 6b + -0.023191 5a 3b -> 12a 10b + -0.028706 5a 3b -> 28a 10b + -0.018342 5a 3b -> 55a 10b + -0.026082 5a 3b -> 12a 26b + -0.035169 5a 3b -> 28a 26b + -0.025686 5a 3b -> 55a 26b + -0.016046 5a 3b -> 12a 51b + -0.024531 5a 3b -> 28a 51b + -0.022466 5a 3b -> 55a 51b + 0.011250 5a 3b -> 94a 51b + 0.011121 5a 3b -> 55a 91b + -0.011216 4a 3b -> 31a 32b + -0.010425 4a 3b -> 56a 32b + -0.010502 4a 3b -> 31a 57b + -0.012832 4a 3b -> 56a 57b + 0.015587 4a 3b -> 10a 7b + 0.011989 4a 3b -> 26a 7b + -0.012404 4a 3b -> 10a 11b + -0.010571 4a 3b -> 26a 11b + 0.010588 4a 3b -> 11a 6b + 0.012230 4a 3b -> 27a 6b + -0.023443 4a 3b -> 11a 10b + -0.028199 4a 3b -> 27a 10b + -0.017729 4a 3b -> 52a 10b + -0.026526 4a 3b -> 11a 26b + -0.034735 4a 3b -> 27a 26b + -0.025012 4a 3b -> 52a 26b + -0.016496 4a 3b -> 11a 51b + -0.024432 4a 3b -> 27a 51b + -0.022066 4a 3b -> 52a 51b + 0.011080 4a 3b -> 92a 51b + 0.011050 4a 3b -> 52a 91b + -0.012344 2a 3b -> 9a 10b + 0.021023 2a 3b -> 18a 10b + -0.017166 2a 3b -> 40a 10b + -0.015038 2a 3b -> 9a 26b + 0.026993 2a 3b -> 18a 26b + -0.024766 2a 3b -> 40a 26b + 0.010280 2a 3b -> 93a 26b + -0.010139 2a 3b -> 9a 51b + 0.019687 2a 3b -> 18a 51b + -0.021966 2a 3b -> 40a 51b + 0.012380 2a 3b -> 93a 51b + 0.010105 2a 3b -> 40a 91b + -0.014282 2a 3b -> 32a 5b + -0.019150 2a 3b -> 57a 5b + 0.011946 2a 3b -> 89a 5b + -0.019786 3a 2b -> 32a 5b + -0.022088 3a 2b -> 57a 5b + 0.012972 3a 2b -> 89a 5b + -0.010482 2a 3b -> 30a 7b + -0.013355 2a 3b -> 54a 7b + -0.014191 3a 2b -> 30a 7b + -0.015236 3a 2b -> 54a 7b + 0.011061 3a 2b -> 54a 11b + 0.010882 2a 3b -> 26a 18b + 0.011634 3a 2b -> 26a 18b + -0.011203 3a 2b -> 26a 43b + -0.010805 3a 2b -> 51a 43b + 0.014368 4a 2b -> 29a 7b + 0.015299 4a 2b -> 53a 7b + -0.011103 4a 2b -> 53a 11b + -0.020416 4a 2b -> 31a 5b + -0.022721 4a 2b -> 56a 5b + 0.013248 4a 2b -> 88a 5b + 0.011450 4a 2b -> 27a 18b + -0.011054 4a 2b -> 27a 43b + -0.010819 4a 2b -> 52a 43b + -0.013027 5a 2b -> 18a 5b + -0.023173 5a 2b -> 33a 5b + -0.025971 5a 2b -> 58a 5b + 0.015379 5a 2b -> 90a 5b + -0.010248 5a 2b -> 56a 4b + -0.014547 5a 2b -> 31a 7b + -0.015823 5a 2b -> 56a 7b + 0.011463 5a 2b -> 56a 11b + 0.011583 5a 2b -> 28a 18b + -0.011149 5a 2b -> 28a 43b + -0.011017 5a 2b -> 55a 43b + -0.011450 4a 5a -> 27a 28a + -0.011247 3a 5a -> 26a 28a + -0.011131 3a 4a -> 26a 27a + -0.010442 3a 4a -> 53a 54a + + ************************ 2025-03-29 09:14:28 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.5104E+14 + Probable CPU time per iteration step (hours): 7510.37 + Required memory (Mbytes): 3429163.7 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 53382.4 + + ************************ 2025-03-29 09:14:30 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 1996800.0 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 544 + Number of 2 -fold excitations: 451047 + Number of 3 -fold excitations: 198762216 + Total number of configurations: 199213808 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 40173.4 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 2741611336 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 24610760337 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 16276773388 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 669499953 + Number of 4 -fold excitations: 44298645014 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 95284.8098 209352.5262 + Integer: 5342.7277 + Total: 100627.5375 214695.2538 + + + ************************ 2025-03-29 09:24:37 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 209352.5 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 544 + Number of 2-fold excitations: 451047 + Number of 3-fold excitations: 198762216 + Total number of determinants: 199213808 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 40173.4 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.515127424677 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.46516454 + CPU time [min]: 298.161 Wall time [min]: 190.217 + + Iteration 1 CC energy: -75.06062442 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.05950801 + CPU time [min]: 496.821 Wall time [min]: 277.408 + + Iteration 2 CC energy: -75.06435535 Energy decrease: 0.00373093 + ====================================================================== + Norm of residual vector: 0.02157040 + CPU time [min]: 700.237 Wall time [min]: 364.827 + + Iteration 3 CC energy: -75.06442823 Energy decrease: 0.00007288 + ====================================================================== + Norm of residual vector: 0.00695204 + CPU time [min]: 906.254 Wall time [min]: 456.080 + + Iteration 4 CC energy: -75.06505445 Energy decrease: 0.00062622 + ====================================================================== + Norm of residual vector: 0.00520769 + CPU time [min]: 1107.120 Wall time [min]: 543.846 + + Iteration 5 CC energy: -75.06523636 Energy decrease: 0.00018191 + ====================================================================== + Norm of residual vector: 0.00266699 + CPU time [min]: 1350.688 Wall time [min]: 647.573 + + Iteration 6 CC energy: -75.06533690 Energy decrease: 0.00010054 + ====================================================================== + Norm of residual vector: 0.00140619 + CPU time [min]: 1594.286 Wall time [min]: 750.940 + + Iteration 7 CC energy: -75.06537721 Energy decrease: 0.00004031 + ====================================================================== + Norm of residual vector: 0.00069188 + CPU time [min]: 1836.482 Wall time [min]: 853.575 + + Iteration 8 CC energy: -75.06539527 Energy decrease: 0.00001806 + ====================================================================== + Norm of residual vector: 0.00032610 + CPU time [min]: 2041.295 Wall time [min]: 945.907 + + Iteration 9 CC energy: -75.06538935 Energy decrease: 0.00000592 + ====================================================================== + Norm of residual vector: 0.00014874 + CPU time [min]: 2250.604 Wall time [min]: 1037.861 + + Iteration 10 CC energy: -75.06538531 Energy decrease: 0.00000404 + ====================================================================== + Norm of residual vector: 0.00005535 + CPU time [min]: 2457.592 Wall time [min]: 1129.307 + + Iteration 11 CC energy: -75.06538472 Energy decrease: 0.00000059 + ====================================================================== + Norm of residual vector: 0.00002325 + CPU time [min]: 2661.318 Wall time [min]: 1219.141 + + Iteration 12 CC energy: -75.06538465 Energy decrease: 0.00000007 + ====================================================================== + Norm of residual vector: 0.00000953 + CPU time [min]: 2863.727 Wall time [min]: 1306.566 + + Iteration 13 CC energy: -75.06538491 Energy decrease: 0.00000027 + ====================================================================== + Norm of residual vector: 0.00000395 + CPU time [min]: 3069.207 Wall time [min]: 1394.818 + + Iteration 14 CC energy: -75.06538497 Energy decrease: 0.00000006 + ====================================================================== + Norm of residual vector: 0.00000153 + CPU time [min]: 3275.177 Wall time [min]: 1486.371 + + Iteration 15 CC energy: -75.06538495 Energy decrease: 0.00000002 + ====================================================================== + Norm of residual vector: 0.00000059 + CPU time [min]: 3481.229 Wall time [min]: 1574.847 + + Iteration 16 CC energy: -75.06538495 Energy decrease: 4.2290E-09 + ====================================================================== + + Iteration has converged in 16 steps. + + Final results: + Total CCSDT energy [au]: -75.065384945617 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 2741611336 + CPU time [min]: 30296.557 Wall time [min]: 8402.601 + ====================================================================== + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 24610760337 diff --git a/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDT/out.pyscf b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDT/out.pyscf new file mode 100644 index 0000000..814d45b --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDT/out.pyscf @@ -0,0 +1,26222 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Neutral/AE/aCV7Z/NetworlStorage/CC-4-5/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface +from pyscf.scf import atom_hf + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCV7Z-FELLER.gbs', 'O') + }, + charge = 0, + spin = 2, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 1024000, +) + +original_AtomSphAverageRHF = atom_hf.AtomSphAverageRHF + +class CustomAtomSphAverageRHF(original_AtomSphAverageRHF): + def __init__(self, mol): + super().__init__(mol) + self.max_cycle = 9999 + self.direct_scf = False + +atom_hf.AtomSphAverageRHF = CustomAtomSphAverageRHF + +mf = mol.UHF().set( + conv_tol=1e-8, + max_cycle=9999, + ddm_tol=1e-10, + direct_scf=False, + chkfile=name + '.chk', + init_guess='atom', + irrep_nelec={'Ag': 4, 'B3u': 2, 'B2u': 1, 'B1u': 1} +) + +mf.kernel() + +atom_hf.AtomSphAverageRHF = original_AtomSphAverageRHF + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nl10101.narval.calcul.quebec', release='4.18.0-553.40.1.el8_10.x86_64', version='#1 SMP Thu Feb 13 13:28:49 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Wed Mar 26 06:09:21 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 1024000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 8 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 2 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [1 /1 ] 482.933 1 +[INPUT] 0 0 [1 /1 ] 262.463 1 +[INPUT] 0 0 [1 /1 ] 142.643 1 +[INPUT] 0 0 [1 /1 ] 77.523 1 +[INPUT] 0 0 [1 /1 ] 42.132 1 +[INPUT] 0 0 [1 /1 ] 22.898 1 +[INPUT] 0 0 [18 /2 ] 1678790 1.4e-06 -3e-07 + 251388 1.12e-05 -2.5e-06 + 57213.7 5.89e-05 -1.34e-05 + 16207.4 0.000249 -5.6e-05 + 5288.28 0.000907 -0.000206 + 1909.48 0.002957 -0.000672 + 744.923 0.008791 -0.002013 + 309.075 0.02398 -0.005535 + 134.864 0.059381 -0.014079 + 61.3313 0.12965 -0.032113 + 28.838 0.236064 -0.064676 + 13.945 0.322921 -0.107154 + 6.89908 0.267395 -0.132438 + 3.43158 0.093844 -0.045655 + 1.53984 0.007533 0.218384 + 0.709751 0.000632 0.453379 + 0.323047 0.000356 0.387353 + 0.144222 3.3e-05 0.095866 +[INPUT] 0 0 [1 /1 ] 6.89908 1 +[INPUT] 0 0 [1 /1 ] 3.43158 1 +[INPUT] 0 0 [1 /1 ] 1.53984 1 +[INPUT] 0 0 [1 /1 ] 0.709751 1 +[INPUT] 0 0 [1 /1 ] 0.323047 1 +[INPUT] 0 0 [1 /1 ] 0.144222 1 +[INPUT] 0 0 [1 /1 ] 0.05547 1 +[INPUT] 1 0 [1 /1 ] 521.189 1 +[INPUT] 1 0 [1 /1 ] 261.289 1 +[INPUT] 1 0 [1 /1 ] 130.992 1 +[INPUT] 1 0 [1 /1 ] 65.671 1 +[INPUT] 1 0 [1 /1 ] 32.923 1 +[INPUT] 1 0 [1 /1 ] 16.505 1 +[INPUT] 1 0 [1 /1 ] 3.50933 1 +[INPUT] 1 0 [1 /1 ] 1.69568 1 +[INPUT] 1 0 [1 /1 ] 0.822742 1 +[INPUT] 1 0 [12 /1 ] 1349.06 3.23e-05 + 319.457 0.000286 + 103.78 0.001616 + 39.6282 0.006785 + 16.6614 0.022499 + 7.46417 0.061674 + 3.50933 0.136845 + 1.69568 0.232486 + 0.822742 0.299821 + 0.395733 0.288244 + 0.187644 0.174555 + 0.085841 0.038727 +[INPUT] 1 0 [1 /1 ] 0.395733 1 +[INPUT] 1 0 [1 /1 ] 0.187644 1 +[INPUT] 1 0 [1 /1 ] 0.085841 1 +[INPUT] 1 0 [1 /1 ] 0.028614 1 +[INPUT] 2 0 [1 /1 ] 390.029 1 +[INPUT] 2 0 [1 /1 ] 191.817 1 +[INPUT] 2 0 [1 /1 ] 94.336 1 +[INPUT] 2 0 [1 /1 ] 46.395 1 +[INPUT] 2 0 [1 /1 ] 22.817 1 +[INPUT] 2 0 [1 /1 ] 10.0643 1 +[INPUT] 2 0 [1 /1 ] 4.84326 1 +[INPUT] 2 0 [1 /1 ] 2.33073 1 +[INPUT] 2 0 [1 /1 ] 1.12162 1 +[INPUT] 2 0 [1 /1 ] 0.53976 1 +[INPUT] 2 0 [1 /1 ] 0.25975 1 +[INPUT] 2 0 [1 /1 ] 0.1039 1 +[INPUT] 3 0 [1 /1 ] 239.218 1 +[INPUT] 3 0 [1 /1 ] 103.223 1 +[INPUT] 3 0 [1 /1 ] 44.541 1 +[INPUT] 3 0 [1 /1 ] 19.22 1 +[INPUT] 3 0 [1 /1 ] 6.91171 1 +[INPUT] 3 0 [1 /1 ] 3.41994 1 +[INPUT] 3 0 [1 /1 ] 1.6922 1 +[INPUT] 3 0 [1 /1 ] 0.83731 1 +[INPUT] 3 0 [1 /1 ] 0.414305 1 +[INPUT] 3 0 [1 /1 ] 0.172627 1 +[INPUT] 4 0 [1 /1 ] 161.389 1 +[INPUT] 4 0 [1 /1 ] 62.049 1 +[INPUT] 4 0 [1 /1 ] 23.856 1 +[INPUT] 4 0 [1 /1 ] 7.23799 1 +[INPUT] 4 0 [1 /1 ] 3.41576 1 +[INPUT] 4 0 [1 /1 ] 1.61197 1 +[INPUT] 4 0 [1 /1 ] 0.760721 1 +[INPUT] 4 0 [1 /1 ] 0.345782 1 +[INPUT] 5 0 [1 /1 ] 112.323 1 +[INPUT] 5 0 [1 /1 ] 37.616 1 +[INPUT] 5 0 [1 /1 ] 5.73311 1 +[INPUT] 5 0 [1 /1 ] 2.58248 1 +[INPUT] 5 0 [1 /1 ] 1.16328 1 +[INPUT] 5 0 [1 /1 ] 0.58164 1 +[INPUT] 6 0 [1 /1 ] 73.62 1 +[INPUT] 6 0 [1 /1 ] 4.813 1 +[INPUT] 6 0 [1 /1 ] 2.078 1 +[INPUT] 6 0 [1 /1 ] 1.039 1 +[INPUT] 7 0 [1 /1 ] 3.123 1 +[INPUT] 7 0 [1 /1 ] 1.232 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 79 +num. orbitals of irrep B1g = 40 +num. orbitals of irrep B2g = 40 +num. orbitals of irrep B3g = 40 +num. orbitals of irrep Au = 28 +num. orbitals of irrep B1u = 60 +num. orbitals of irrep B2u = 60 +num. orbitals of irrep B3u = 60 +number of shells = 70 +number of NR pGTOs = 456 +number of NR cGTOs = 407 +basis = {'O': [[0, [482.933, 1.0]], [0, [262.463, 1.0]], [0, [142.643, 1.0]], [0, [77.523, 1.0]], [0, [42.132, 1.0]], [0, [22.898, 1.0]], [0, [1678790.0, 1.4e-06, -3e-07], [251388.0, 1.12e-05, -2.5e-06], [57213.7, 5.89e-05, -1.34e-05], [16207.4, 0.000249, -5.6e-05], [5288.28, 0.000907, -0.000206], [1909.48, 0.002957, -0.000672], [744.923, 0.008791, -0.002013], [309.075, 0.02398, -0.005535], [134.864, 0.059381, -0.014079], [61.3313, 0.12965, -0.032113], [28.838, 0.236064, -0.064676], [13.945, 0.322921, -0.107154], [6.89908, 0.267395, -0.132438], [3.43158, 0.093844, -0.045655], [1.53984, 0.007533, 0.218384], [0.709751, 0.000632, 0.453379], [0.323047, 0.000356, 0.387353], [0.144222, 3.3e-05, 0.095866]], [0, [6.89908, 1.0]], [0, [3.43158, 1.0]], [0, [1.53984, 1.0]], [0, [0.709751, 1.0]], [0, [0.323047, 1.0]], [0, [0.144222, 1.0]], [0, [0.05547, 1.0]], [1, [521.189, 1.0]], [1, [261.289, 1.0]], [1, [130.992, 1.0]], [1, [65.671, 1.0]], [1, [32.923, 1.0]], [1, [16.505, 1.0]], [1, [3.50933, 1.0]], [1, [1.69568, 1.0]], [1, [0.822742, 1.0]], [1, [1349.06, 3.23e-05], [319.457, 0.000286], [103.78, 0.001616], [39.6282, 0.006785], [16.6614, 0.022499], [7.46417, 0.061674], [3.50933, 0.136845], [1.69568, 0.232486], [0.822742, 0.299821], [0.395733, 0.288244], [0.187644, 0.174555], [0.085841, 0.038727]], [1, [0.395733, 1.0]], [1, [0.187644, 1.0]], [1, [0.085841, 1.0]], [1, [0.028614, 1.0]], [2, [390.029, 1.0]], [2, [191.817, 1.0]], [2, [94.336, 1.0]], [2, [46.395, 1.0]], [2, [22.817, 1.0]], [2, [10.0643, 1.0]], [2, [4.84326, 1.0]], [2, [2.33073, 1.0]], [2, [1.12162, 1.0]], [2, [0.53976, 1.0]], [2, [0.25975, 1.0]], [2, [0.1039, 1.0]], [3, [239.218, 1.0]], [3, [103.223, 1.0]], [3, [44.541, 1.0]], [3, [19.22, 1.0]], [3, [6.91171, 1.0]], [3, [3.41994, 1.0]], [3, [1.6922, 1.0]], [3, [0.83731, 1.0]], [3, [0.414305, 1.0]], [3, [0.172627, 1.0]], [4, [161.389, 1.0]], [4, [62.049, 1.0]], [4, [23.856, 1.0]], [4, [7.23799, 1.0]], [4, [3.41576, 1.0]], [4, [1.61197, 1.0]], [4, [0.760721, 1.0]], [4, [0.345782, 1.0]], [5, [112.323, 1.0]], [5, [37.616, 1.0]], [5, [5.73311, 1.0]], [5, [2.58248, 1.0]], [5, [1.16328, 1.0]], [5, [0.58164, 1.0]], [6, [73.62, 1.0]], [6, [4.813, 1.0]], [6, [2.078, 1.0]], [6, [1.039, 1.0]], [7, [3.123, 1.0]], [7, [1.232, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [482.933] +bas 1, expnt(s) = [262.463] +bas 2, expnt(s) = [142.643] +bas 3, expnt(s) = [77.523] +bas 4, expnt(s) = [42.132] +bas 5, expnt(s) = [22.898] +bas 6, expnt(s) = [1.67879e+06 2.51388e+05 5.72137e+04 1.62074e+04 5.28828e+03 1.90948e+03 + 7.44923e+02 3.09075e+02 1.34864e+02 6.13313e+01 2.88380e+01 1.39450e+01 + 6.89908e+00 3.43158e+00 1.53984e+00 7.09751e-01 3.23047e-01 1.44222e-01] +bas 7, expnt(s) = [6.89908] +bas 8, expnt(s) = [3.43158] +bas 9, expnt(s) = [1.53984] +bas 10, expnt(s) = [0.709751] +bas 11, expnt(s) = [0.323047] +bas 12, expnt(s) = [0.144222] +bas 13, expnt(s) = [0.05547] +bas 14, expnt(s) = [521.189] +bas 15, expnt(s) = [261.289] +bas 16, expnt(s) = [130.992] +bas 17, expnt(s) = [65.671] +bas 18, expnt(s) = [32.923] +bas 19, expnt(s) = [16.505] +bas 20, expnt(s) = [3.50933] +bas 21, expnt(s) = [1.69568] +bas 22, expnt(s) = [0.822742] +bas 23, expnt(s) = [1.34906e+03 3.19457e+02 1.03780e+02 3.96282e+01 1.66614e+01 7.46417e+00 + 3.50933e+00 1.69568e+00 8.22742e-01 3.95733e-01 1.87644e-01 8.58410e-02] +bas 24, expnt(s) = [0.395733] +bas 25, expnt(s) = [0.187644] +bas 26, expnt(s) = [0.085841] +bas 27, expnt(s) = [0.028614] +bas 28, expnt(s) = [390.029] +bas 29, expnt(s) = [191.817] +bas 30, expnt(s) = [94.336] +bas 31, expnt(s) = [46.395] +bas 32, expnt(s) = [22.817] +bas 33, expnt(s) = [10.0643] +bas 34, expnt(s) = [4.84326] +bas 35, expnt(s) = [2.33073] +bas 36, expnt(s) = [1.12162] +bas 37, expnt(s) = [0.53976] +bas 38, expnt(s) = [0.25975] +bas 39, expnt(s) = [0.1039] +bas 40, expnt(s) = [239.218] +bas 41, expnt(s) = [103.223] +bas 42, expnt(s) = [44.541] +bas 43, expnt(s) = [19.22] +bas 44, expnt(s) = [6.91171] +bas 45, expnt(s) = [3.41994] +bas 46, expnt(s) = [1.6922] +bas 47, expnt(s) = [0.83731] +bas 48, expnt(s) = [0.414305] +bas 49, expnt(s) = [0.172627] +bas 50, expnt(s) = [161.389] +bas 51, expnt(s) = [62.049] +bas 52, expnt(s) = [23.856] +bas 53, expnt(s) = [7.23799] +bas 54, expnt(s) = [3.41576] +bas 55, expnt(s) = [1.61197] +bas 56, expnt(s) = [0.760721] +bas 57, expnt(s) = [0.345782] +bas 58, expnt(s) = [112.323] +bas 59, expnt(s) = [37.616] +bas 60, expnt(s) = [5.73311] +bas 61, expnt(s) = [2.58248] +bas 62, expnt(s) = [1.16328] +bas 63, expnt(s) = [0.58164] +bas 64, expnt(s) = [73.62] +bas 65, expnt(s) = [4.813] +bas 66, expnt(s) = [2.078] +bas 67, expnt(s) = [1.039] +bas 68, expnt(s) = [3.123] +bas 69, expnt(s) = [1.232] +CPU time: 0.99 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 1 1 0 24 25 0] + [ 0 0 1 1 0 26 27 0] + [ 0 0 1 1 0 28 29 0] + [ 0 0 1 1 0 30 31 0] + [ 0 0 1 1 0 32 33 0] + [ 0 0 1 1 0 34 35 0] + [ 0 0 18 2 0 36 54 0] + [ 0 0 1 1 0 90 91 0] + [ 0 0 1 1 0 92 93 0] + [ 0 0 1 1 0 94 95 0] + [ 0 0 1 1 0 96 97 0] + [ 0 0 1 1 0 98 99 0] + [ 0 0 1 1 0 100 101 0] + [ 0 0 1 1 0 102 103 0] + [ 0 1 1 1 0 104 105 0] + [ 0 1 1 1 0 106 107 0] + [ 0 1 1 1 0 108 109 0] + [ 0 1 1 1 0 110 111 0] + [ 0 1 1 1 0 112 113 0] + [ 0 1 1 1 0 114 115 0] + [ 0 1 1 1 0 116 117 0] + [ 0 1 1 1 0 118 119 0] + [ 0 1 1 1 0 120 121 0] + [ 0 1 12 1 0 122 134 0] + [ 0 1 1 1 0 146 147 0] + [ 0 1 1 1 0 148 149 0] + [ 0 1 1 1 0 150 151 0] + [ 0 1 1 1 0 152 153 0] + [ 0 2 1 1 0 154 155 0] + [ 0 2 1 1 0 156 157 0] + [ 0 2 1 1 0 158 159 0] + [ 0 2 1 1 0 160 161 0] + [ 0 2 1 1 0 162 163 0] + [ 0 2 1 1 0 164 165 0] + [ 0 2 1 1 0 166 167 0] + [ 0 2 1 1 0 168 169 0] + [ 0 2 1 1 0 170 171 0] + [ 0 2 1 1 0 172 173 0] + [ 0 2 1 1 0 174 175 0] + [ 0 2 1 1 0 176 177 0] + [ 0 3 1 1 0 178 179 0] + [ 0 3 1 1 0 180 181 0] + [ 0 3 1 1 0 182 183 0] + [ 0 3 1 1 0 184 185 0] + [ 0 3 1 1 0 186 187 0] + [ 0 3 1 1 0 188 189 0] + [ 0 3 1 1 0 190 191 0] + [ 0 3 1 1 0 192 193 0] + [ 0 3 1 1 0 194 195 0] + [ 0 3 1 1 0 196 197 0] + [ 0 4 1 1 0 198 199 0] + [ 0 4 1 1 0 200 201 0] + [ 0 4 1 1 0 202 203 0] + [ 0 4 1 1 0 204 205 0] + [ 0 4 1 1 0 206 207 0] + [ 0 4 1 1 0 208 209 0] + [ 0 4 1 1 0 210 211 0] + [ 0 4 1 1 0 212 213 0] + [ 0 5 1 1 0 214 215 0] + [ 0 5 1 1 0 216 217 0] + [ 0 5 1 1 0 218 219 0] + [ 0 5 1 1 0 220 221 0] + [ 0 5 1 1 0 222 223 0] + [ 0 5 1 1 0 224 225 0] + [ 0 6 1 1 0 226 227 0] + [ 0 6 1 1 0 228 229 0] + [ 0 6 1 1 0 230 231 0] + [ 0 6 1 1 0 232 233 0] + [ 0 7 1 1 0 234 235 0] + [ 0 7 1 1 0 236 237 0]] +arg.env = [ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 4.82933000e+02 2.60273640e+02 2.62463000e+02 1.64746460e+02 + 1.42643000e+02 1.04280444e+02 7.75230000e+01 6.60066896e+01 + 4.21320000e+01 4.17805431e+01 2.28980000e+01 2.64461945e+01 + 1.67879000e+06 2.51388000e+05 5.72137000e+04 1.62074000e+04 + 5.28828000e+03 1.90948000e+03 7.44923000e+02 3.09075000e+02 + 1.34864000e+02 6.13313000e+01 2.88380000e+01 1.39450000e+01 + 6.89908000e+00 3.43158000e+00 1.53984000e+00 7.09751000e-01 + 3.23047000e-01 1.44222000e-01 1.64964392e-01 3.17681061e-01 + 5.50497328e-01 9.03647924e-01 1.42104560e+00 2.15800554e+00 + 3.16691723e+00 4.46593072e+00 5.93723760e+00 7.17875354e+00 + 7.42195830e+00 5.88742073e+00 2.87581909e+00 5.97780855e-01 + 2.63081046e-02 1.23470010e-03 3.85402189e-04 1.95120307e-05 + -3.53495460e-02 -7.09110181e-02 -1.25240597e-01 -2.03230247e-01 + -3.22751565e-01 -4.90423095e-01 -7.25174656e-01 -1.03081526e+00 + -1.40769686e+00 -1.77810667e+00 -2.03344444e+00 -1.95360870e+00 + -1.42436504e+00 -2.90819985e-01 7.62680810e-01 8.85739913e-01 + 4.19345042e-01 5.66830939e-02 6.89908000e+00 1.07549504e+01 + 3.43158000e+00 6.36994409e+00 1.53984000e+00 3.49238185e+00 + 7.09751000e-01 1.95363998e+00 3.23047000e-01 1.08259074e+00 + 1.44222000e-01 5.91273833e-01 5.54700000e-02 2.88774372e-01 + 5.21189000e+02 7.26487998e+03 2.61289000e+02 3.06468471e+03 + 1.30992000e+02 1.29282684e+03 6.56710000e+01 5.45382790e+02 + 3.29230000e+01 2.30069286e+02 1.65050000e+01 9.70518467e+01 + 3.50933000e+00 1.40124686e+01 1.69568000e+00 5.64500414e+00 + 8.22742000e-01 2.28593553e+00 1.34906000e+03 3.19457000e+02 + 1.03780000e+02 3.96282000e+01 1.66614000e+01 7.46417000e+00 + 3.50933000e+00 1.69568000e+00 8.22742000e-01 3.95733000e-01 + 1.87644000e-01 8.58410000e-02 7.70417679e-01 1.12685018e+00 + 1.56159380e+00 1.96806719e+00 2.20946545e+00 2.21979902e+00 + 1.91753735e+00 1.31238517e+00 6.85371860e-01 2.63935462e-01 + 6.28905339e-02 5.24948805e-03 3.95733000e-01 9.15666292e-01 + 1.87644000e-01 3.60290446e-01 8.58410000e-02 1.35551040e-01 + 2.86140000e-02 3.43326723e-02 3.90029000e+02 8.93200506e+04 + 1.91817000e+02 2.57977483e+04 9.43360000e+01 7.45100640e+03 + 4.63950000e+01 2.15205789e+03 2.28170000e+01 6.21558250e+02 + 1.00643000e+01 1.48388635e+02 4.84326000e+00 4.12591720e+01 + 2.33073000e+00 1.14720314e+01 1.12162000e+00 3.18977052e+00 + 5.39760000e-01 8.86912153e-01 2.59750000e-01 2.46604848e-01 + 1.03900000e-01 4.96142687e-02 2.39218000e+02 4.43911643e+05 + 1.03223000e+02 6.69896077e+04 4.45410000e+01 1.01092812e+04 + 1.92200000e+01 1.52565197e+03 6.91171000e+00 1.52783957e+02 + 3.41994000e+00 3.13727044e+01 1.69220000e+00 6.44208819e+00 + 8.37310000e-01 1.32283138e+00 4.14305000e-01 2.71631889e-01 + 1.72627000e-01 3.78882886e-02 1.61389000e+02 1.55085935e+06 + 6.20490000e+01 1.11928263e+05 2.38560000e+01 8.07816230e+03 + 7.23799000e+00 3.03996473e+02 3.41576000e+00 3.85486622e+01 + 1.61197000e+00 4.88821983e+00 7.60721000e-01 6.19853371e-01 + 3.45782000e-01 7.08966400e-02 1.12323000e+02 3.65827216e+06 + 3.76160000e+01 1.04523452e+05 5.73311000e+00 2.31217738e+02 + 2.58248000e+00 1.73130227e+01 1.16328000e+00 1.29636293e+00 + 5.81640000e-01 1.36263368e-01 7.36200000e+01 4.41108447e+06 + 4.81300000e+00 1.59356784e+02 2.07800000e+00 6.83096189e+00 + 1.03900000e+00 5.07714280e-01 3.12300000e+00 2.87227736e+01 + 1.23200000e+00 5.51303754e-01] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-08 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = out.chk +max_memory 1024000 MB (current use 92 MB) +number electrons alpha = 5 beta = 3 +irrep_nelec {'Ag': 4, 'B3u': 2, 'B2u': 1, 'B1u': 1} +Freeze 8 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 184336590.05502322 +Set gradient conv threshold to 0.0001 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = CustomAtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = /tmp/tmp_5f7kvlt +max_memory 1024000 MB (current use 96 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999991747252427 +E1 = -103.09127865482728 E_coul = 28.805807167213562 +init E= -74.2854714876137 +l = 0 e_0 = -20.7014964 +l = 0 e_1 = -1.26312211 +l = 0 e_2 = 0.0946427572 +l = 0 e_3 = 0.513683152 +l = 0 e_4 = 1.73267242 +l = 0 e_5 = 4.90621883 +l = 0 e_6 = 12.7927117 +l = 0 e_7 = 30.9493274 +l = 0 e_8 = 68.8719418 +l = 0 e_9 = 142.988525 +l = 0 e_10 = 285.474115 +l = 0 e_11 = 560.790478 +l = 0 e_12 = 1107.45489 +l = 0 e_13 = 2258.39684 +l = 0 e_14 = 6791.83336 +l = 1 e_0 = -0.391076241 +l = 1 e_1 = 0.0665004031 +l = 1 e_2 = 0.285940008 +l = 1 e_3 = 0.847716386 +l = 1 e_4 = 2.11550699 +l = 1 e_5 = 4.8759228 +l = 1 e_6 = 10.8992514 +l = 1 e_7 = 24.31748 +l = 1 e_8 = 54.6791717 +l = 1 e_9 = 121.07893 +l = 1 e_10 = 261.065879 +l = 1 e_11 = 552.546778 +l = 1 e_12 = 1175.3508 +l = 1 e_13 = 2582.00545 +l = 2 e_0 = 0.309407224 +l = 2 e_1 = 0.925265472 +l = 2 e_2 = 2.14290219 +l = 2 e_3 = 4.61339777 +l = 2 e_4 = 9.75188308 +l = 2 e_5 = 20.6725874 +l = 2 e_6 = 44.3362161 +l = 2 e_7 = 97.2642725 +l = 2 e_8 = 212.301852 +l = 2 e_9 = 455.966155 +l = 2 e_10 = 978.958996 +l = 2 e_11 = 2174.56055 +l = 3 e_0 = 0.689085413 +l = 3 e_1 = 1.92989127 +l = 3 e_2 = 4.32720693 +l = 3 e_3 = 9.00234083 +l = 3 e_4 = 18.4753621 +l = 3 e_5 = 38.6892592 +l = 3 e_6 = 91.9412588 +l = 3 e_7 = 224.943404 +l = 3 e_8 = 546.478127 +l = 3 e_9 = 1362.02368 +l = 4 e_0 = 1.70761512 +l = 4 e_1 = 4.42203216 +l = 4 e_2 = 9.83224553 +l = 4 e_3 = 21.1061213 +l = 4 e_4 = 46.2718637 +l = 4 e_5 = 129.050015 +l = 4 e_6 = 357.313332 +l = 4 e_7 = 988.256896 +l = 5 e_0 = 3.40540609 +l = 5 e_1 = 8.19474206 +l = 5 e_2 = 18.2633311 +l = 5 e_3 = 41.5390415 +l = 5 e_4 = 225.869826 +l = 5 e_5 = 746.797841 +l = 6 e_0 = 7.13826831 +l = 6 e_1 = 16.7494677 +l = 6 e_2 = 38.989557 +l = 6 e_3 = 529.583898 +l = 7 e_0 = 10.0954878 +l = 7 e_1 = 27.3032285 + CPU time for initialize scf 375.24 sec, wall time 97.63 sec +l = 0 e_0 = -20.7014964 +l = 0 e_1 = -1.26312211 +l = 0 e_2 = 0.0946427572 +l = 0 e_3 = 0.513683152 +l = 0 e_4 = 1.73267242 +l = 0 e_5 = 4.90621883 +l = 0 e_6 = 12.7927117 +l = 0 e_7 = 30.9493274 +l = 0 e_8 = 68.8719418 +l = 0 e_9 = 142.988525 +l = 0 e_10 = 285.474115 +l = 0 e_11 = 560.790478 +l = 0 e_12 = 1107.45489 +l = 0 e_13 = 2258.39684 +l = 0 e_14 = 6791.83336 +l = 1 e_0 = -0.391076241 +l = 1 e_1 = 0.0665004031 +l = 1 e_2 = 0.285940008 +l = 1 e_3 = 0.847716386 +l = 1 e_4 = 2.11550699 +l = 1 e_5 = 4.8759228 +l = 1 e_6 = 10.8992514 +l = 1 e_7 = 24.31748 +l = 1 e_8 = 54.6791717 +l = 1 e_9 = 121.07893 +l = 1 e_10 = 261.065879 +l = 1 e_11 = 552.546778 +l = 1 e_12 = 1175.3508 +l = 1 e_13 = 2582.00545 +l = 2 e_0 = 0.309407224 +l = 2 e_1 = 0.925265472 +l = 2 e_2 = 2.14290219 +l = 2 e_3 = 4.61339777 +l = 2 e_4 = 9.75188308 +l = 2 e_5 = 20.6725874 +l = 2 e_6 = 44.3362161 +l = 2 e_7 = 97.2642725 +l = 2 e_8 = 212.301852 +l = 2 e_9 = 455.966155 +l = 2 e_10 = 978.958996 +l = 2 e_11 = 2174.56055 +l = 3 e_0 = 0.689085413 +l = 3 e_1 = 1.92989127 +l = 3 e_2 = 4.32720693 +l = 3 e_3 = 9.00234083 +l = 3 e_4 = 18.4753621 +l = 3 e_5 = 38.6892592 +l = 3 e_6 = 91.9412588 +l = 3 e_7 = 224.943404 +l = 3 e_8 = 546.478127 +l = 3 e_9 = 1362.02368 +l = 4 e_0 = 1.70761512 +l = 4 e_1 = 4.42203216 +l = 4 e_2 = 9.83224553 +l = 4 e_3 = 21.1061213 +l = 4 e_4 = 46.2718637 +l = 4 e_5 = 129.050015 +l = 4 e_6 = 357.313332 +l = 4 e_7 = 988.256896 +l = 5 e_0 = 3.40540609 +l = 5 e_1 = 8.19474206 +l = 5 e_2 = 18.2633311 +l = 5 e_3 = 41.5390415 +l = 5 e_4 = 225.869826 +l = 5 e_5 = 746.797841 +l = 6 e_0 = 7.13826831 +l = 6 e_1 = 16.7494677 +l = 6 e_2 = 38.989557 +l = 6 e_3 = 529.583898 +l = 7 e_0 = 10.0954878 +l = 7 e_1 = 27.3032285 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.3880669727725 E_coul = 28.092176681965153 +cycle= 1 E= -74.2958902908073 delta_E= -0.0104 |g|= 0 |ddm|= 3.37 + CPU time for cycle= 1 16.08 sec, wall time 4.04 sec +diis-norm(errvec)=0.135656 +diis-c [-0.01840242 1. ] +l = 0 e_0 = -20.8761732 +l = 0 e_1 = -1.33249235 +l = 0 e_2 = 0.091595706 +l = 0 e_3 = 0.501548551 +l = 0 e_4 = 1.70391068 +l = 0 e_5 = 4.84955711 +l = 0 e_6 = 12.7001548 +l = 0 e_7 = 30.8234223 +l = 0 e_8 = 68.721459 +l = 0 e_9 = 142.821312 +l = 0 e_10 = 285.295202 +l = 0 e_11 = 560.602694 +l = 0 e_12 = 1107.25928 +l = 0 e_13 = 2258.19236 +l = 0 e_14 = 6791.61751 +l = 1 e_0 = -0.447176726 +l = 1 e_1 = 0.0659287694 +l = 1 e_2 = 0.281272311 +l = 1 e_3 = 0.83276581 +l = 1 e_4 = 2.0831998 +l = 1 e_5 = 4.81907231 +l = 1 e_6 = 10.811356 +l = 1 e_7 = 24.1963556 +l = 1 e_8 = 54.5301312 +l = 1 e_9 = 120.911122 +l = 1 e_10 = 260.885883 +l = 1 e_11 = 552.357759 +l = 1 e_12 = 1175.15361 +l = 1 e_13 = 2581.79886 +l = 2 e_0 = 0.307581718 +l = 2 e_1 = 0.913738196 +l = 2 e_2 = 2.11612702 +l = 2 e_3 = 4.56579965 +l = 2 e_4 = 9.67609129 +l = 2 e_5 = 20.5645369 +l = 2 e_6 = 44.1981745 +l = 2 e_7 = 97.1034041 +l = 2 e_8 = 212.126572 +l = 2 e_9 = 455.781085 +l = 2 e_10 = 978.765551 +l = 2 e_11 = 2174.35754 +l = 3 e_0 = 0.687419775 +l = 3 e_1 = 1.91923589 +l = 3 e_2 = 4.29795059 +l = 3 e_3 = 8.94537744 +l = 3 e_4 = 18.384413 +l = 3 e_5 = 38.5626827 +l = 3 e_6 = 91.7829769 +l = 3 e_7 = 224.767904 +l = 3 e_8 = 546.291873 +l = 3 e_9 = 1361.82708 +l = 4 e_0 = 1.70357657 +l = 4 e_1 = 4.40288893 +l = 4 e_2 = 9.78433423 +l = 4 e_3 = 21.019632 +l = 4 e_4 = 46.1446998 +l = 4 e_5 = 128.885967 +l = 4 e_6 = 357.133407 +l = 4 e_7 = 988.065937 +l = 5 e_0 = 3.39788741 +l = 5 e_1 = 8.16649029 +l = 5 e_2 = 18.1977523 +l = 5 e_3 = 41.4260947 +l = 5 e_4 = 225.69663 +l = 5 e_5 = 746.611768 +l = 6 e_0 = 7.12150638 +l = 6 e_1 = 16.7011656 +l = 6 e_2 = 38.8925256 +l = 6 e_3 = 529.4031 +l = 7 e_0 = 10.0752754 +l = 7 e_1 = 27.237875 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.75731535333362 E_coul = 28.460173954347603 +cycle= 2 E= -74.297141398986 delta_E= -0.00125 |g|= 0 |ddm|= 0.0836 + CPU time for cycle= 2 16.13 sec, wall time 4.05 sec +diis-norm(errvec)=0.058921 +diis-c [-3.12743101e-04 2.94723370e-01 7.05276630e-01] +l = 0 e_0 = -20.8114105 +l = 0 e_1 = -1.31011337 +l = 0 e_2 = 0.0926148508 +l = 0 e_3 = 0.505265953 +l = 0 e_4 = 1.71338331 +l = 0 e_5 = 4.86941004 +l = 0 e_6 = 12.7337182 +l = 0 e_7 = 30.8697984 +l = 0 e_8 = 68.7772046 +l = 0 e_9 = 142.883359 +l = 0 e_10 = 285.361618 +l = 0 e_11 = 560.672329 +l = 0 e_12 = 1107.33146 +l = 0 e_13 = 2258.26671 +l = 0 e_14 = 6791.69369 +l = 1 e_0 = -0.425744994 +l = 1 e_1 = 0.0661634584 +l = 1 e_2 = 0.283142935 +l = 1 e_3 = 0.838526141 +l = 1 e_4 = 2.09531483 +l = 1 e_5 = 4.84009447 +l = 1 e_6 = 10.8436936 +l = 1 e_7 = 24.240978 +l = 1 e_8 = 54.585176 +l = 1 e_9 = 120.97326 +l = 1 e_10 = 260.952689 +l = 1 e_11 = 552.427898 +l = 1 e_12 = 1175.22633 +l = 1 e_13 = 2581.87371 +l = 2 e_0 = 0.308294772 +l = 2 e_1 = 0.917838235 +l = 2 e_2 = 2.12593732 +l = 2 e_3 = 4.58324032 +l = 2 e_4 = 9.703948 +l = 2 e_5 = 20.6044754 +l = 2 e_6 = 44.249298 +l = 2 e_7 = 97.1630354 +l = 2 e_8 = 212.191716 +l = 2 e_9 = 455.850019 +l = 2 e_10 = 978.837398 +l = 2 e_11 = 2174.43182 +l = 3 e_0 = 0.688078479 +l = 3 e_1 = 1.92304584 +l = 3 e_2 = 4.30849256 +l = 3 e_3 = 8.9661336 +l = 3 e_4 = 18.4179034 +l = 3 e_5 = 38.6095242 +l = 3 e_6 = 91.8415971 +l = 3 e_7 = 224.833158 +l = 3 e_8 = 546.361429 +l = 3 e_9 = 1361.90001 +l = 4 e_0 = 1.70508177 +l = 4 e_1 = 4.40968889 +l = 4 e_2 = 9.8016315 +l = 4 e_3 = 21.0514363 +l = 4 e_4 = 46.1917788 +l = 4 e_5 = 128.94669 +l = 4 e_6 = 357.200432 +l = 4 e_7 = 988.137287 +l = 5 e_0 = 3.40060223 +l = 5 e_1 = 8.17651446 +l = 5 e_2 = 18.2216169 +l = 5 e_3 = 41.4678871 +l = 5 e_4 = 225.760785 +l = 5 e_5 = 746.681347 +l = 6 e_0 = 7.12741614 +l = 6 e_1 = 16.7185038 +l = 6 e_2 = 38.9283092 +l = 6 e_3 = 529.470386 +l = 7 e_0 = 10.0823906 +l = 7 e_1 = 27.2615861 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62525535108287 E_coul = 28.32773031682532 +cycle= 3 E= -74.2975250342575 delta_E= -0.000384 |g|= 0 |ddm|= 0.0263 + CPU time for cycle= 3 16.10 sec, wall time 4.04 sec +diis-norm(errvec)=0.00672393 +diis-c [-2.20610480e-06 -9.48877302e-02 -1.01796495e-01 1.19668423e+00] +l = 0 e_0 = -20.8148282 +l = 0 e_1 = -1.31226639 +l = 0 e_2 = 0.0925155105 +l = 0 e_3 = 0.504850873 +l = 0 e_4 = 1.71257629 +l = 0 e_5 = 4.86807862 +l = 0 e_6 = 12.7317646 +l = 0 e_7 = 30.867255 +l = 0 e_8 = 68.774217 +l = 0 e_9 = 142.880113 +l = 0 e_10 = 285.358302 +l = 0 e_11 = 560.669104 +l = 0 e_12 = 1107.32843 +l = 0 e_13 = 2258.26392 +l = 0 e_14 = 6791.69114 +l = 1 e_0 = -0.426672103 +l = 1 e_1 = 0.066157653 +l = 1 e_2 = 0.283070984 +l = 1 e_3 = 0.838262051 +l = 1 e_4 = 2.09472192 +l = 1 e_5 = 4.83899582 +l = 1 e_6 = 10.84195 +l = 1 e_7 = 24.2385547 +l = 1 e_8 = 54.5821898 +l = 1 e_9 = 120.969966 +l = 1 e_10 = 260.949341 +l = 1 e_11 = 552.42468 +l = 1 e_12 = 1175.22334 +l = 1 e_13 = 2581.87098 +l = 2 e_0 = 0.308256865 +l = 2 e_1 = 0.917577249 +l = 2 e_2 = 2.1254033 +l = 2 e_3 = 4.58228694 +l = 2 e_4 = 9.70244587 +l = 2 e_5 = 20.6023282 +l = 2 e_6 = 44.2465039 +l = 2 e_7 = 97.159768 +l = 2 e_8 = 212.188286 +l = 2 e_9 = 455.846678 +l = 2 e_10 = 978.834289 +l = 2 e_11 = 2174.429 +l = 3 e_0 = 0.688044701 +l = 3 e_1 = 1.92280376 +l = 3 e_2 = 4.30788106 +l = 3 e_3 = 8.96499633 +l = 3 e_4 = 18.416115 +l = 3 e_5 = 38.6069728 +l = 3 e_6 = 91.8383152 +l = 3 e_7 = 224.82964 +l = 3 e_8 = 546.35807 +l = 3 e_9 = 1361.897 +l = 4 e_0 = 1.70498944 +l = 4 e_1 = 4.40926014 +l = 4 e_2 = 9.80065902 +l = 4 e_3 = 21.049755 +l = 4 e_4 = 46.1892285 +l = 4 e_5 = 128.943251 +l = 4 e_6 = 357.19687 +l = 4 e_7 = 988.134059 +l = 5 e_0 = 3.40042338 +l = 5 e_1 = 8.17589649 +l = 5 e_2 = 18.220328 +l = 5 e_3 = 41.4656758 +l = 5 e_4 = 225.757147 +l = 5 e_5 = 746.677895 +l = 6 e_0 = 7.12702228 +l = 6 e_1 = 16.7175144 +l = 6 e_2 = 38.9264398 +l = 6 e_3 = 529.466738 +l = 7 e_0 = 10.0819221 +l = 7 e_1 = 27.2602971 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63313011381739 E_coul = 28.33560066664489 +cycle= 4 E= -74.2975294471725 delta_E= -4.41e-06 |g|= 0 |ddm|= 0.00498 + CPU time for cycle= 4 16.14 sec, wall time 4.05 sec +diis-norm(errvec)=0.000279464 +diis-c [-4.29197612e-09 1.27298246e-03 1.68581677e-03 -5.58702851e-02 + 1.05291149e+00] +l = 0 e_0 = -20.8149714 +l = 0 e_1 = -1.31236925 +l = 0 e_2 = 0.0925022394 +l = 0 e_3 = 0.504819458 +l = 0 e_4 = 1.71252082 +l = 0 e_5 = 4.86799543 +l = 0 e_6 = 12.7316573 +l = 0 e_7 = 30.8671301 +l = 0 e_8 = 68.7740816 +l = 0 e_9 = 142.879975 +l = 0 e_10 = 285.358169 +l = 0 e_11 = 560.668983 +l = 0 e_12 = 1107.32833 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426727078 +l = 1 e_1 = 0.0661560697 +l = 1 e_2 = 0.283060417 +l = 1 e_3 = 0.83823537 +l = 1 e_4 = 2.0946745 +l = 1 e_5 = 4.83892299 +l = 1 e_6 = 10.8418518 +l = 1 e_7 = 24.2384345 +l = 1 e_8 = 54.5820542 +l = 1 e_9 = 120.969826 +l = 1 e_10 = 260.949207 +l = 1 e_11 = 552.42456 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.308248053 +l = 2 e_1 = 0.917551966 +l = 2 e_2 = 2.1253582 +l = 2 e_3 = 4.58221781 +l = 2 e_4 = 9.70235383 +l = 2 e_5 = 20.6022142 +l = 2 e_6 = 44.2463707 +l = 2 e_7 = 97.1596236 +l = 2 e_8 = 212.188142 +l = 2 e_9 = 455.846548 +l = 2 e_10 = 978.834179 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688035458 +l = 3 e_1 = 1.92277425 +l = 3 e_2 = 4.30782653 +l = 3 e_3 = 8.96491662 +l = 3 e_4 = 18.4160115 +l = 3 e_5 = 38.6068455 +l = 3 e_6 = 91.8381677 +l = 3 e_7 = 224.829491 +l = 3 e_8 = 546.357939 +l = 3 e_9 = 1361.8969 +l = 4 e_0 = 1.70497119 +l = 4 e_1 = 4.40921407 +l = 4 e_2 = 9.8005843 +l = 4 e_3 = 21.0496541 +l = 4 e_4 = 46.1891007 +l = 4 e_5 = 128.943099 +l = 4 e_6 = 357.196722 +l = 4 e_7 = 988.13394 +l = 5 e_0 = 3.40039485 +l = 5 e_1 = 8.17583757 +l = 5 e_2 = 18.2202397 +l = 5 e_3 = 41.4655579 +l = 5 e_4 = 225.75699 +l = 5 e_5 = 746.677759 +l = 6 e_0 = 7.12697557 +l = 6 e_1 = 16.7174368 +l = 6 e_2 = 38.9263319 +l = 6 e_3 = 529.466586 +l = 7 e_0 = 10.0818701 +l = 7 e_1 = 27.2602076 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63345324132135 E_coul = 28.335923785001267 +cycle= 5 E= -74.2975294563201 delta_E= -9.15e-09 |g|= 0 |ddm|= 9.2e-05 + CPU time for cycle= 5 16.09 sec, wall time 4.04 sec +diis-norm(errvec)=1.16013e-05 +diis-c [-1.36967013e-11 -8.03712279e-05 -1.66284922e-04 8.29026141e-03 + -2.01440814e-01 1.19339721e+00] +l = 0 e_0 = -20.8149733 +l = 0 e_1 = -1.31237276 +l = 0 e_2 = 0.0925008835 +l = 0 e_3 = 0.504817899 +l = 0 e_4 = 1.71251829 +l = 0 e_5 = 4.86799229 +l = 0 e_6 = 12.7316546 +l = 0 e_7 = 30.8671279 +l = 0 e_8 = 68.7740797 +l = 0 e_9 = 142.879973 +l = 0 e_10 = 285.358167 +l = 0 e_11 = 560.668981 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729355 +l = 1 e_1 = 0.0661559349 +l = 1 e_2 = 0.283059561 +l = 1 e_3 = 0.838233589 +l = 1 e_4 = 2.0946719 +l = 1 e_5 = 4.83891986 +l = 1 e_6 = 10.8418489 +l = 1 e_7 = 24.2384322 +l = 1 e_8 = 54.5820523 +l = 1 e_9 = 120.969824 +l = 1 e_10 = 260.949205 +l = 1 e_11 = 552.424558 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.308246852 +l = 2 e_1 = 0.917550083 +l = 2 e_2 = 2.12535537 +l = 2 e_3 = 4.58221449 +l = 2 e_4 = 9.70235089 +l = 2 e_5 = 20.6022118 +l = 2 e_6 = 44.2463688 +l = 2 e_7 = 97.1596218 +l = 2 e_8 = 212.18814 +l = 2 e_9 = 455.846546 +l = 2 e_10 = 978.834177 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034182 +l = 3 e_1 = 1.92277154 +l = 3 e_2 = 4.307823 +l = 3 e_3 = 8.96491327 +l = 3 e_4 = 18.4160089 +l = 3 e_5 = 38.6068435 +l = 3 e_6 = 91.8381659 +l = 3 e_7 = 224.82949 +l = 3 e_8 = 546.357937 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.70496894 +l = 4 e_1 = 4.40921037 +l = 4 e_2 = 9.80058066 +l = 4 e_3 = 21.0496514 +l = 4 e_4 = 46.1890988 +l = 4 e_5 = 128.943097 +l = 4 e_6 = 357.19672 +l = 4 e_7 = 988.133937 +l = 5 e_0 = 3.40039171 +l = 5 e_1 = 8.17583353 +l = 5 e_2 = 18.2202365 +l = 5 e_3 = 41.4655558 +l = 5 e_4 = 225.756988 +l = 5 e_5 = 746.677757 +l = 6 e_0 = 7.12697145 +l = 6 e_1 = 16.717433 +l = 6 e_2 = 38.9263295 +l = 6 e_3 = 529.466584 +l = 7 e_0 = 10.0818658 +l = 7 e_1 = 27.2602043 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344146467034 E_coul = 28.335912008282797 +cycle= 6 E= -74.2975294563875 delta_E= -6.75e-11 |g|= 0 |ddm|= 2.48e-05 + CPU time for cycle= 6 16.08 sec, wall time 4.04 sec +diis-norm(errvec)=1.38015e-06 +diis-c [-1.03206074e-13 -2.18830590e-06 1.65420827e-05 -2.48432528e-04 + 5.77424249e-03 -6.80366188e-02 1.06249646e+00] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237344 +l = 0 e_2 = 0.0925007988 +l = 0 e_3 = 0.50481773 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316538 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729923 +l = 1 e_1 = 0.0661559228 +l = 1 e_2 = 0.283059481 +l = 1 e_3 = 0.838233381 +l = 1 e_4 = 2.09467151 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.308246781 +l = 2 e_1 = 0.917549887 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221392 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.68803411 +l = 3 e_1 = 1.92277132 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.70496881 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058004 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890978 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.4003915 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334434642617 E_coul = 28.33591400787397 +cycle= 7 E= -74.2975294563877 delta_E= -1.99e-13 |g|= 0 |ddm|= 4.7e-07 + CPU time for cycle= 7 16.10 sec, wall time 4.04 sec +diis-norm(errvec)=3.8317e-08 +diis-c [-2.90010893e-16 5.59612910e-07 -7.26054039e-07 -7.16170365e-06 + 2.46765735e-04 1.88089091e-03 -1.05390594e-01 1.10327027e+00] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344619279 E_coul = 28.33591398980497 +cycle= 8 E= -74.2975294563878 delta_E= -8.53e-14 |g|= 0 |ddm|= 8.56e-08 + CPU time for cycle= 8 16.07 sec, wall time 4.04 sec +diis-norm(errvec)=1.63052e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.04529791e-16 2.50042613e-07 -2.09688874e-07 -5.40170707e-06 + 1.62317023e-04 3.72935719e-04 -4.15140431e-02 4.91996565e-01 + 5.48987586e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344662632 E_coul = 28.33591399023857 +cycle= 9 E= -74.2975294563877 delta_E= 7.11e-14 |g|= 0 |ddm|= 8.57e-10 + CPU time for cycle= 9 16.03 sec, wall time 4.03 sec +diis-norm(errvec)=1.01998e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.05231725e-15 3.56376397e-01 -4.42615427e-07 2.13260230e-06 + 1.24524887e-05 9.03654301e-04 -3.24578302e-02 3.19072483e-01 + 3.56091153e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890978 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344560363 E_coul = 28.33591398921588 +cycle= 10 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 8.41e-10 + CPU time for cycle= 10 16.06 sec, wall time 4.03 sec +diis-norm(errvec)=8.2362e-10 +Linear dependence found in DIIS error vectors. +diis-c [-1.63524968e-16 2.55359607e-01 2.55411310e-01 -5.35392199e-06 + 1.80119466e-04 -7.94314965e-04 -9.37975298e-03 2.44008391e-01 + 2.55219995e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344586793 E_coul = 28.33591398948026 +cycle= 11 E= -74.2975294563877 delta_E= 8.53e-14 |g|= 0 |ddm|= 1.97e-09 + CPU time for cycle= 11 16.13 sec, wall time 4.05 sec +diis-norm(errvec)=1.00085e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.27982472e-16 2.02964974e-01 2.02985202e-01 2.02957003e-01 + 3.38209347e-05 -5.34708934e-05 -7.30364275e-03 1.95551819e-01 + 2.02864294e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007977 +l = 0 e_3 = 0.50481773 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729928 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221392 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034109 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058004 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890978 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344391636 E_coul = 28.33591398752852 +cycle= 12 E= -74.2975294563878 delta_E= -1.85e-13 |g|= 0 |ddm|= 6.79e-10 + CPU time for cycle= 12 16.03 sec, wall time 4.03 sec +diis-norm(errvec)=1.91053e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.13813975e-16 1.67195640e-01 1.67144423e-01 1.67139956e-01 + 1.66998759e-01 2.43878576e-05 -1.76002066e-03 1.66097631e-01 + 1.67159223e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007977 +l = 0 e_3 = 0.50481773 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729928 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221392 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034109 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058004 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890978 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344472367 E_coul = 28.33591398833591 +cycle= 13 E= -74.2975294563878 delta_E= 8.53e-14 |g|= 0 |ddm|= 7.05e-10 + CPU time for cycle= 13 16.06 sec, wall time 4.03 sec +diis-norm(errvec)=1.58159e-09 +Linear dependence found in DIIS error vectors. +diis-c [-7.85216300e-17 1.43249481e-01 1.43206245e-01 1.43203552e-01 + 1.43088202e-01 1.43148429e-01 -1.41165964e-03 1.42291856e-01 + 1.43223895e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.50481773 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729928 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034109 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058004 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890978 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344529636 E_coul = 28.335913988908562 +cycle= 14 E= -74.2975294563878 delta_E= -4.26e-14 |g|= 0 |ddm|= 8.22e-10 + CPU time for cycle= 14 16.03 sec, wall time 4.03 sec +diis-norm(errvec)=1.27338e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034109 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344709435 E_coul = 28.335913990706572 +cycle= 15 E= -74.2975294563878 delta_E= 2.84e-14 |g|= 0 |ddm|= 3.48e-10 + CPU time for cycle= 15 16.03 sec, wall time 4.03 sec +diis-norm(errvec)=9.51001e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233378 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344727511 E_coul = 28.335913990887377 +cycle= 16 E= -74.2975294563877 delta_E= 4.26e-14 |g|= 0 |ddm|= 1.13e-09 + CPU time for cycle= 16 16.04 sec, wall time 4.03 sec +diis-norm(errvec)=3.96166e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344719656 E_coul = 28.335913990808823 +cycle= 17 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 1.63e-09 + CPU time for cycle= 17 16.03 sec, wall time 4.03 sec +diis-norm(errvec)=3.16775e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344715176 E_coul = 28.335913990764023 +cycle= 18 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 8.01e-10 + CPU time for cycle= 18 16.01 sec, wall time 4.02 sec +diis-norm(errvec)=2.60897e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344704686 E_coul = 28.335913990659137 +cycle= 19 E= -74.2975294563877 delta_E= 1.42e-14 |g|= 0 |ddm|= 1.3e-09 + CPU time for cycle= 19 16.04 sec, wall time 4.03 sec +diis-norm(errvec)=2.93372e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334434469626 E_coul = 28.335913990574852 +cycle= 20 E= -74.2975294563877 delta_E= -2.84e-14 |g|= 0 |ddm|= 1.25e-09 + CPU time for cycle= 20 16.04 sec, wall time 4.03 sec +diis-norm(errvec)=1.98358e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344675299 E_coul = 28.335913990365277 +cycle= 21 E= -74.2975294563877 delta_E= 4.26e-14 |g|= 0 |ddm|= 5.74e-10 + CPU time for cycle= 21 16.11 sec, wall time 4.04 sec +diis-norm(errvec)=1.13017e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344659744 E_coul = 28.335913990209704 +cycle= 22 E= -74.2975294563877 delta_E= -2.84e-14 |g|= 0 |ddm|= 4.97e-10 + CPU time for cycle= 22 16.00 sec, wall time 4.02 sec +diis-norm(errvec)=1.00793e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334434464934 E_coul = 28.335913990105606 +cycle= 23 E= -74.2975294563878 delta_E= -5.68e-14 |g|= 0 |ddm|= 6.73e-10 + CPU time for cycle= 23 16.01 sec, wall time 4.02 sec +diis-norm(errvec)=1.39035e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344650646 E_coul = 28.335913990118687 +cycle= 24 E= -74.2975294563878 delta_E= 1.42e-14 |g|= 0 |ddm|= 6.25e-10 + CPU time for cycle= 24 16.06 sec, wall time 4.03 sec +diis-norm(errvec)=1.09702e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344655295 E_coul = 28.33591399016521 +cycle= 25 E= -74.2975294563877 delta_E= 4.26e-14 |g|= 0 |ddm|= 4.26e-10 + CPU time for cycle= 25 16.02 sec, wall time 4.02 sec +diis-norm(errvec)=6.70827e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334434465914 E_coul = 28.335913990203732 +cycle= 26 E= -74.2975294563877 delta_E= 7.11e-14 |g|= 0 |ddm|= 4.38e-10 + CPU time for cycle= 26 16.00 sec, wall time 4.02 sec +diis-norm(errvec)=7.53798e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344662497 E_coul = 28.335913990237263 +cycle= 27 E= -74.2975294563877 delta_E= -4.26e-14 |g|= 0 |ddm|= 7.12e-10 + CPU time for cycle= 27 15.96 sec, wall time 4.01 sec +diis-norm(errvec)=1.15877e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344664962 E_coul = 28.335913990261908 +cycle= 28 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 3.58e-10 + CPU time for cycle= 28 15.97 sec, wall time 4.01 sec +diis-norm(errvec)=8.21478e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344666731 E_coul = 28.33591399027961 +cycle= 29 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 4.94e-10 + CPU time for cycle= 29 15.98 sec, wall time 4.01 sec +diis-norm(errvec)=6.04392e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344667082 E_coul = 28.335913990283135 +cycle= 30 E= -74.2975294563877 delta_E= 1.42e-14 |g|= 0 |ddm|= 4.58e-10 + CPU time for cycle= 30 16.01 sec, wall time 4.02 sec +diis-norm(errvec)=1.54197e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344666487 E_coul = 28.3359139902771 +cycle= 31 E= -74.2975294563878 delta_E= -7.11e-14 |g|= 0 |ddm|= 7.01e-10 + CPU time for cycle= 31 16.12 sec, wall time 4.05 sec +diis-norm(errvec)=3.73759e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344665263 E_coul = 28.3359139902649 +cycle= 32 E= -74.2975294563877 delta_E= 2.84e-14 |g|= 0 |ddm|= 6.8e-10 + CPU time for cycle= 32 16.01 sec, wall time 4.02 sec +diis-norm(errvec)=1.37731e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344664299 E_coul = 28.33591399025529 +cycle= 33 E= -74.2975294563877 delta_E= 4.26e-14 |g|= 0 |ddm|= 8.82e-10 + CPU time for cycle= 33 16.03 sec, wall time 4.03 sec +diis-norm(errvec)=6.70539e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663669 E_coul = 28.335913990249043 +cycle= 34 E= -74.2975294563877 delta_E= 4.26e-14 |g|= 0 |ddm|= 4.72e-10 + CPU time for cycle= 34 16.03 sec, wall time 4.02 sec +diis-norm(errvec)=8.34312e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663331 E_coul = 28.335913990245626 +cycle= 35 E= -74.2975294563877 delta_E= -2.84e-14 |g|= 0 |ddm|= 3.53e-10 + CPU time for cycle= 35 16.06 sec, wall time 4.03 sec +diis-norm(errvec)=1.85821e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334434466327 E_coul = 28.33591399024502 +cycle= 36 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 1.04e-09 + CPU time for cycle= 36 16.03 sec, wall time 4.02 sec +diis-norm(errvec)=4.31295e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663355 E_coul = 28.33591399024582 +cycle= 37 E= -74.2975294563877 delta_E= -5.68e-14 |g|= 0 |ddm|= 6.24e-10 + CPU time for cycle= 37 16.03 sec, wall time 4.02 sec +diis-norm(errvec)=9.04869e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344663548 E_coul = 28.335913990247743 +cycle= 38 E= -74.2975294563877 delta_E= 0 |g|= 0 |ddm|= 6.5e-11 + CPU time for cycle= 38 16.01 sec, wall time 4.02 sec +l = 0 e_0 = -20.8149744 +l = 0 e_1 = -1.31237345 +l = 0 e_2 = 0.0925007976 +l = 0 e_3 = 0.504817729 +l = 0 e_4 = 1.71251792 +l = 0 e_5 = 4.86799167 +l = 0 e_6 = 12.7316537 +l = 0 e_7 = 30.8671269 +l = 0 e_8 = 68.7740786 +l = 0 e_9 = 142.879972 +l = 0 e_10 = 285.358166 +l = 0 e_11 = 560.66898 +l = 0 e_12 = 1107.32832 +l = 0 e_13 = 2258.26384 +l = 0 e_14 = 6791.69108 +l = 1 e_0 = -0.426729929 +l = 1 e_1 = 0.0661559225 +l = 1 e_2 = 0.28305948 +l = 1 e_3 = 0.838233379 +l = 1 e_4 = 2.0946715 +l = 1 e_5 = 4.83891926 +l = 1 e_6 = 10.8418481 +l = 1 e_7 = 24.2384312 +l = 1 e_8 = 54.5820512 +l = 1 e_9 = 120.969823 +l = 1 e_10 = 260.949204 +l = 1 e_11 = 552.424557 +l = 1 e_12 = 1175.22324 +l = 1 e_13 = 2581.8709 +l = 2 e_0 = 0.30824678 +l = 2 e_1 = 0.917549885 +l = 2 e_2 = 2.12535499 +l = 2 e_3 = 4.58221391 +l = 2 e_4 = 9.70235012 +l = 2 e_5 = 20.6022109 +l = 2 e_6 = 44.2463677 +l = 2 e_7 = 97.1596206 +l = 2 e_8 = 212.188139 +l = 2 e_9 = 455.846545 +l = 2 e_10 = 978.834176 +l = 2 e_11 = 2174.42892 +l = 3 e_0 = 0.688034108 +l = 3 e_1 = 1.92277131 +l = 3 e_2 = 4.30782256 +l = 3 e_3 = 8.9649126 +l = 3 e_4 = 18.416008 +l = 3 e_5 = 38.6068425 +l = 3 e_6 = 91.8381648 +l = 3 e_7 = 224.829488 +l = 3 e_8 = 546.357936 +l = 3 e_9 = 1361.89689 +l = 4 e_0 = 1.7049688 +l = 4 e_1 = 4.40921001 +l = 4 e_2 = 9.80058003 +l = 4 e_3 = 21.0496506 +l = 4 e_4 = 46.1890977 +l = 4 e_5 = 128.943096 +l = 4 e_6 = 357.196719 +l = 4 e_7 = 988.133936 +l = 5 e_0 = 3.40039149 +l = 5 e_1 = 8.17583306 +l = 5 e_2 = 18.2202357 +l = 5 e_3 = 41.4655548 +l = 5 e_4 = 225.756987 +l = 5 e_5 = 746.677755 +l = 6 e_0 = 7.1269711 +l = 6 e_1 = 16.7174324 +l = 6 e_2 = 38.9263286 +l = 6 e_3 = 529.466582 +l = 7 e_0 = 10.0818655 +l = 7 e_1 = 27.2602035 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344344664051 E_coul = 28.3359139902528 +Extra cycle E= -74.2975294563877 delta_E= 2.84e-14 |g|= 0 |ddm|= 6.5e-11 + CPU time for scf_cycle 1000.99 sec, wall time 254.76 sec + CPU time for SCF 1000.99 sec, wall time 254.76 sec +Atomic HF for atom O converged. SCF energy = -74.2975294563877 + +Atom O, E = -74.2975294564 +Nelec from initial guess = (np.float64(3.9999999999999956), np.float64(3.9999999999999956)) +E1 = -102.63344344664051 Ecoul = 28.335913990252816 +init E= -74.2975294563877 + CPU time for initialize scf 1390.82 sec, wall time 356.04 sec +alpha HOMO (B3u) = -0.426729928820367 LUMO (B3u) = 0.0661559225350167 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.31237344650429 LUMO = 0.0925007976086296 + mo_energy = [-2.08149744e+01 -1.31237345e+00 9.25007976e-02 3.08246780e-01 + 3.08246780e-01 5.04817729e-01 9.17549885e-01 9.17549885e-01 + 1.70496880e+00 1.70496880e+00 1.70496880e+00 1.71251792e+00 + 2.12535499e+00 2.12535499e+00 4.40921001e+00 4.40921001e+00 + 4.40921001e+00 4.58221391e+00 4.58221391e+00 4.86799167e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 7.12697110e+00 + 9.70235012e+00 9.70235012e+00 9.80058003e+00 9.80058003e+00 + 9.80058003e+00 1.27316537e+01 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 1.67174324e+01 2.06022109e+01 2.06022109e+01 + 2.10496506e+01 2.10496506e+01 2.10496506e+01 3.08671269e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 3.89263286e+01 + 4.42463677e+01 4.42463677e+01 4.61890977e+01 4.61890977e+01 + 4.61890977e+01 6.87740786e+01 9.71596206e+01 9.71596206e+01 + 1.28943096e+02 1.28943096e+02 1.28943096e+02 1.42879972e+02 + 2.12188139e+02 2.12188139e+02 2.85358166e+02 3.57196719e+02 + 3.57196719e+02 3.57196719e+02 4.55846545e+02 4.55846545e+02 + 5.29466582e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 5.60668980e+02 9.78834176e+02 9.78834176e+02 9.88133936e+02 + 9.88133936e+02 9.88133936e+02 1.10732832e+03 2.17442892e+03 + 2.17442892e+03 2.25826384e+03 6.79169108e+03] +alpha-B1g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +alpha-B2g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +alpha-B3g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +alpha-Au nocc = 0 + mo_energy = [6.88034108e-01 1.92277131e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 8.17583306e+00 8.17583306e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.82202357e+01 + 1.82202357e+01 1.84160080e+01 2.72602035e+01 2.72602035e+01 + 2.72602035e+01 3.86068425e+01 4.14655548e+01 4.14655548e+01 + 9.18381648e+01 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 5.46357936e+02 7.46677755e+02 7.46677755e+02 1.36189689e+03] +alpha-B1u nocc = 1 HOMO = -0.426729928820577 LUMO = 0.0661559225354132 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +alpha-B2u nocc = 1 HOMO = -0.426729928820492 LUMO = 0.0661559225351435 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +alpha-B3u nocc = 1 HOMO = -0.426729928820367 LUMO = 0.0661559225350167 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +beta-Ag nocc = 2 HOMO = -1.31237344650429 LUMO = 0.0925007976086296 + mo_energy = [-2.08149744e+01 -1.31237345e+00 9.25007976e-02 3.08246780e-01 + 3.08246780e-01 5.04817729e-01 9.17549885e-01 9.17549885e-01 + 1.70496880e+00 1.70496880e+00 1.70496880e+00 1.71251792e+00 + 2.12535499e+00 2.12535499e+00 4.40921001e+00 4.40921001e+00 + 4.40921001e+00 4.58221391e+00 4.58221391e+00 4.86799167e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 7.12697110e+00 + 9.70235012e+00 9.70235012e+00 9.80058003e+00 9.80058003e+00 + 9.80058003e+00 1.27316537e+01 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 1.67174324e+01 2.06022109e+01 2.06022109e+01 + 2.10496506e+01 2.10496506e+01 2.10496506e+01 3.08671269e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 3.89263286e+01 + 4.42463677e+01 4.42463677e+01 4.61890977e+01 4.61890977e+01 + 4.61890977e+01 6.87740786e+01 9.71596206e+01 9.71596206e+01 + 1.28943096e+02 1.28943096e+02 1.28943096e+02 1.42879972e+02 + 2.12188139e+02 2.12188139e+02 2.85358166e+02 3.57196719e+02 + 3.57196719e+02 3.57196719e+02 4.55846545e+02 4.55846545e+02 + 5.29466582e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 5.60668980e+02 9.78834176e+02 9.78834176e+02 9.88133936e+02 + 9.88133936e+02 9.88133936e+02 1.10732832e+03 2.17442892e+03 + 2.17442892e+03 2.25826384e+03 6.79169108e+03] +beta-B1g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +beta-B2g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +beta-B3g nocc = 0 + mo_energy = [3.08246780e-01 9.17549885e-01 1.70496880e+00 1.70496880e+00 + 2.12535499e+00 4.40921001e+00 4.40921001e+00 4.58221391e+00 + 7.12697110e+00 7.12697110e+00 7.12697110e+00 9.70235012e+00 + 9.80058003e+00 9.80058003e+00 1.67174324e+01 1.67174324e+01 + 1.67174324e+01 2.06022109e+01 2.10496506e+01 2.10496506e+01 + 3.89263286e+01 3.89263286e+01 3.89263286e+01 4.42463677e+01 + 4.61890977e+01 4.61890977e+01 9.71596206e+01 1.28943096e+02 + 1.28943096e+02 2.12188139e+02 3.57196719e+02 3.57196719e+02 + 4.55846545e+02 5.29466582e+02 5.29466582e+02 5.29466582e+02 + 9.78834176e+02 9.88133936e+02 9.88133936e+02 2.17442892e+03] +beta-Au nocc = 0 + mo_energy = [6.88034108e-01 1.92277131e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 8.17583306e+00 8.17583306e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.82202357e+01 + 1.82202357e+01 1.84160080e+01 2.72602035e+01 2.72602035e+01 + 2.72602035e+01 3.86068425e+01 4.14655548e+01 4.14655548e+01 + 9.18381648e+01 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 5.46357936e+02 7.46677755e+02 7.46677755e+02 1.36189689e+03] +beta-B1u nocc = 0 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +beta-B2u nocc = 0 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +beta-B3u nocc = 1 HOMO = -0.426729928820367 LUMO = 0.0661559225350167 + mo_energy = [-4.26729929e-01 6.61559225e-02 2.83059480e-01 6.88034108e-01 + 6.88034108e-01 8.38233379e-01 1.92277131e+00 1.92277131e+00 + 2.09467150e+00 3.40039149e+00 3.40039149e+00 3.40039149e+00 + 4.30782256e+00 4.30782256e+00 4.83891926e+00 8.17583306e+00 + 8.17583306e+00 8.17583306e+00 8.96491260e+00 8.96491260e+00 + 1.00818655e+01 1.00818655e+01 1.00818655e+01 1.00818655e+01 + 1.08418481e+01 1.82202357e+01 1.82202357e+01 1.82202357e+01 + 1.84160080e+01 1.84160080e+01 2.42384312e+01 2.72602035e+01 + 2.72602035e+01 2.72602035e+01 2.72602035e+01 3.86068425e+01 + 3.86068425e+01 4.14655548e+01 4.14655548e+01 4.14655548e+01 + 5.45820512e+01 9.18381648e+01 9.18381648e+01 1.20969823e+02 + 2.24829488e+02 2.24829488e+02 2.25756987e+02 2.25756987e+02 + 2.25756987e+02 2.60949204e+02 5.46357936e+02 5.46357936e+02 + 5.52424557e+02 7.46677755e+02 7.46677755e+02 7.46677755e+02 + 1.17522324e+03 1.36189689e+03 1.36189689e+03 2.58187090e+03] +multiplicity = 2 2S+1 = 3 +E1 = -102.63344344663665 Ecoul = 27.837996496478908 +cycle= 1 E= -74.7954469501577 delta_E= -0.498 |g|= 0.208 |ddm|= 0.609 + CPU time for cycle= 1 32.30 sec, wall time 8.11 sec +diis-norm(errvec)=0.294329 +diis-c [-0.08662949 1. ] +alpha HOMO (B3u) = -0.660275727707844 LUMO (B1u) = 0.0638525562393038 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.46612768626377 LUMO = 0.0880746606748365 + mo_energy = [-2.08473729e+01 -1.46612769e+00 8.80746607e-02 3.00615409e-01 + 3.09219528e-01 4.90607504e-01 8.84018650e-01 9.11313000e-01 + 1.68795759e+00 1.68958974e+00 1.70550913e+00 1.71090835e+00 + 2.06474253e+00 2.11270208e+00 4.37070692e+00 4.40702109e+00 + 4.41926443e+00 4.50944981e+00 4.57430356e+00 4.83911286e+00 + 7.09124906e+00 7.11913381e+00 7.13598706e+00 7.14162566e+00 + 9.62835794e+00 9.70548608e+00 9.73790312e+00 9.79658942e+00 + 9.81680358e+00 1.27065630e+01 1.66562784e+01 1.67032147e+01 + 1.67315201e+01 1.67409795e+01 2.05353139e+01 2.06168524e+01 + 2.09734645e+01 2.10467229e+01 2.10714721e+01 3.08502042e+01 + 3.88485245e+01 3.89082886e+01 3.89442345e+01 3.89562312e+01 + 4.41927086e+01 4.42670859e+01 4.61171956e+01 4.61893370e+01 + 4.62134652e+01 6.87641679e+01 9.71215907e+01 9.71798385e+01 + 1.28895101e+02 1.28946103e+02 1.28963111e+02 1.42874576e+02 + 2.12163533e+02 2.12204328e+02 2.85355411e+02 3.57171322e+02 + 3.57200230e+02 3.57209867e+02 4.55831718e+02 4.55857762e+02 + 5.29439347e+02 5.29462163e+02 5.29475854e+02 5.29480418e+02 + 5.60667669e+02 9.78825982e+02 9.78840960e+02 9.88122702e+02 + 9.88136122e+02 9.88140595e+02 1.10732775e+03 2.17442507e+03 + 2.17443229e+03 2.25826361e+03 6.79169101e+03] +alpha-B1g nocc = 0 + mo_energy = [3.07057312e-01 9.04272621e-01 1.69882946e+00 1.70955295e+00 + 2.10023466e+00 4.39185039e+00 4.41619518e+00 4.55775832e+00 + 7.10655451e+00 7.12895354e+00 7.14021502e+00 9.68583052e+00 + 9.77192460e+00 9.81167850e+00 1.66820566e+01 1.67197129e+01 + 1.67386135e+01 2.05961571e+01 2.10160459e+01 2.10652642e+01 + 3.88813723e+01 3.89292491e+01 3.89532313e+01 4.42483268e+01 + 4.61592349e+01 4.62074292e+01 9.71652313e+01 1.28924848e+02 + 1.28958859e+02 2.12194122e+02 3.57188185e+02 3.57207458e+02 + 4.55851250e+02 5.29451896e+02 5.29470149e+02 5.29479277e+02 + 9.78837216e+02 9.88130530e+02 9.88139477e+02 2.17443049e+03] +alpha-B2g nocc = 0 + mo_energy = [3.07057312e-01 9.04272621e-01 1.69882946e+00 1.70955295e+00 + 2.10023466e+00 4.39185039e+00 4.41619518e+00 4.55775832e+00 + 7.10655451e+00 7.12895354e+00 7.14021502e+00 9.68583052e+00 + 9.77192460e+00 9.81167850e+00 1.66820566e+01 1.67197129e+01 + 1.67386135e+01 2.05961571e+01 2.10160459e+01 2.10652642e+01 + 3.88813723e+01 3.89292491e+01 3.89532313e+01 4.42483268e+01 + 4.61592349e+01 4.62074292e+01 9.71652313e+01 1.28924848e+02 + 1.28958859e+02 2.12194122e+02 3.57188185e+02 3.57207458e+02 + 4.55851250e+02 5.29451896e+02 5.29470149e+02 5.29479277e+02 + 9.78837216e+02 9.88130530e+02 9.88139477e+02 2.17443049e+03] +alpha-B3g nocc = 0 + mo_energy = [3.00615409e-01 8.84018650e-01 1.68958974e+00 1.70550913e+00 + 2.06474253e+00 4.37070692e+00 4.40702109e+00 4.50944981e+00 + 7.09124906e+00 7.11913381e+00 7.13598706e+00 9.62835794e+00 + 9.73790312e+00 9.79658942e+00 1.66562784e+01 1.67032147e+01 + 1.67315201e+01 2.05353139e+01 2.09734645e+01 2.10467229e+01 + 3.88485245e+01 3.89082886e+01 3.89442345e+01 4.41927086e+01 + 4.61171956e+01 4.61893370e+01 9.71215907e+01 1.28895101e+02 + 1.28946103e+02 2.12163533e+02 3.57171322e+02 3.57200230e+02 + 4.55831718e+02 5.29439347e+02 5.29462163e+02 5.29475854e+02 + 9.78825982e+02 9.88122702e+02 9.88136122e+02 2.17442507e+03] +alpha-Au nocc = 0 + mo_energy = [6.86052191e-01 1.91250918e+00 3.38910154e+00 3.40441518e+00 + 4.28738802e+00 8.15137583e+00 8.18147859e+00 8.93919647e+00 + 1.00573939e+01 1.00805104e+01 1.00944806e+01 1.81835140e+01 + 1.82282715e+01 1.83918099e+01 2.72163568e+01 2.72565294e+01 + 2.72807052e+01 3.85884608e+01 4.14258765e+01 4.14761086e+01 + 9.18277241e+01 2.24825062e+02 2.25737605e+02 2.25765616e+02 + 5.46356356e+02 7.46670023e+02 7.46682906e+02 1.36189642e+03] +alpha-B1u nocc = 1 HOMO = -0.738241999493338 LUMO = 0.0638525562393038 + mo_energy = [-7.38241999e-01 6.38525562e-02 2.69260455e-01 6.79779814e-01 + 6.89737327e-01 8.06040520e-01 1.89510443e+00 1.92221286e+00 + 2.04848898e+00 3.37771270e+00 3.39801625e+00 3.40826733e+00 + 4.25619474e+00 4.30560266e+00 4.78615212e+00 8.12890564e+00 + 8.16891565e+00 8.18903039e+00 8.89578689e+00 8.96506776e+00 + 1.00424765e+01 1.00700825e+01 1.00886504e+01 1.00979852e+01 + 1.07895369e+01 1.81500032e+01 1.82096050e+01 1.82394843e+01 + 1.83413110e+01 1.84220698e+01 2.41929279e+01 2.71903246e+01 + 2.72384332e+01 2.72706253e+01 2.72867576e+01 3.85394829e+01 + 3.86178467e+01 4.13882987e+01 4.14551605e+01 4.14886899e+01 + 5.45475842e+01 9.17900025e+01 9.18503527e+01 1.20946347e+02 + 2.24800723e+02 2.24839662e+02 2.25716603e+02 2.25753943e+02 + 2.25772621e+02 2.60934341e+02 5.46342661e+02 5.46364561e+02 + 5.52415770e+02 7.46660361e+02 7.46677538e+02 7.46686127e+02 + 1.17521846e+03 1.36188999e+03 1.36190028e+03 2.58186868e+03] +alpha-B2u nocc = 1 HOMO = -0.738241999493069 LUMO = 0.0638525562395288 + mo_energy = [-7.38241999e-01 6.38525562e-02 2.69260455e-01 6.79779814e-01 + 6.89737327e-01 8.06040520e-01 1.89510443e+00 1.92221286e+00 + 2.04848898e+00 3.37771270e+00 3.39801625e+00 3.40826733e+00 + 4.25619474e+00 4.30560266e+00 4.78615212e+00 8.12890564e+00 + 8.16891565e+00 8.18903039e+00 8.89578689e+00 8.96506776e+00 + 1.00424765e+01 1.00700825e+01 1.00886504e+01 1.00979852e+01 + 1.07895369e+01 1.81500032e+01 1.82096050e+01 1.82394843e+01 + 1.83413110e+01 1.84220698e+01 2.41929279e+01 2.71903246e+01 + 2.72384332e+01 2.72706253e+01 2.72867576e+01 3.85394829e+01 + 3.86178467e+01 4.13882987e+01 4.14551605e+01 4.14886899e+01 + 5.45475842e+01 9.17900025e+01 9.18503527e+01 1.20946347e+02 + 2.24800723e+02 2.24839662e+02 2.25716603e+02 2.25753943e+02 + 2.25772621e+02 2.60934341e+02 5.46342661e+02 5.46364561e+02 + 5.52415770e+02 7.46660361e+02 7.46677538e+02 7.46686127e+02 + 1.17521846e+03 1.36188999e+03 1.36190028e+03 2.58186868e+03] +alpha-B3u nocc = 1 HOMO = -0.660275727707844 LUMO = 0.0665617764544001 + mo_energy = [-6.60275728e-01 6.65617765e-02 2.80270039e-01 6.86052191e-01 + 6.90980387e-01 8.31619936e-01 1.91250918e+00 1.92561707e+00 + 2.09225453e+00 3.38910154e+00 3.40441518e+00 3.40955354e+00 + 4.28738802e+00 4.31168836e+00 4.84784556e+00 8.15137583e+00 + 8.18147859e+00 8.19155001e+00 8.93919647e+00 8.97367901e+00 + 1.00573939e+01 1.00805104e+01 1.00944806e+01 1.00991544e+01 + 1.08639107e+01 1.81835140e+01 1.82282715e+01 1.82432240e+01 + 1.83918099e+01 1.84321523e+01 2.42692847e+01 2.72163568e+01 + 2.72565294e+01 2.72807052e+01 2.72887758e+01 3.85884608e+01 + 3.86276422e+01 4.14258765e+01 4.14761086e+01 4.14928858e+01 + 5.46141660e+01 9.18277241e+01 9.18578948e+01 1.20997401e+02 + 2.24825062e+02 2.24844527e+02 2.25737605e+02 2.25765616e+02 + 2.25774956e+02 2.60969758e+02 5.46356356e+02 5.46367294e+02 + 5.52438175e+02 7.46670023e+02 7.46682906e+02 7.46687201e+02 + 1.17523120e+03 1.36189642e+03 1.36190157e+03 2.58187478e+03] +beta-Ag nocc = 2 HOMO = -1.16154069594175 LUMO = 0.0964789489159072 + mo_energy = [-2.07827971e+01 -1.16154070e+00 9.64789489e-02 3.09642398e-01 + 3.13105779e-01 5.18751244e-01 9.35040991e-01 9.38411784e-01 + 1.69820446e+00 1.71084023e+00 1.71508616e+00 1.73678962e+00 + 2.15780525e+00 2.16729572e+00 4.39929261e+00 4.42488662e+00 + 4.43334088e+00 4.62232182e+00 4.62392484e+00 4.89752145e+00 + 7.10582196e+00 7.12973487e+00 7.14416598e+00 7.14899042e+00 + 9.72467502e+00 9.74872274e+00 9.78604978e+00 9.82715219e+00 + 9.84160791e+00 1.27563429e+01 1.66835952e+01 1.67231235e+01 + 1.67469331e+01 1.67548852e+01 2.06059482e+01 2.06499577e+01 + 2.10276043e+01 2.10808773e+01 2.10988847e+01 3.08837517e+01 + 3.88829944e+01 3.89334238e+01 3.89637397e+01 3.89738548e+01 + 4.42372310e+01 4.42885979e+01 4.61616250e+01 4.62173837e+01 + 4.62360232e+01 6.87839060e+01 9.71454729e+01 9.71916828e+01 + 1.28918445e+02 1.28960856e+02 1.28974998e+02 1.42885361e+02 + 2.12174717e+02 2.12209999e+02 2.85360924e+02 3.57179460e+02 + 3.57205394e+02 3.57214039e+02 4.55836485e+02 4.55860218e+02 + 5.29445441e+02 5.29466605e+02 5.29479303e+02 5.29483536e+02 + 5.60670294e+02 9.78827833e+02 9.78841925e+02 9.88124926e+02 + 9.88137536e+02 9.88141740e+02 1.10732890e+03 2.17442569e+03 + 2.17443262e+03 2.25826406e+03 6.79169115e+03] +beta-B1g nocc = 0 + mo_energy = [3.12162071e-01 9.35537172e-01 1.70555429e+00 1.71402355e+00 + 2.15951974e+00 4.41425079e+00 4.43123295e+00 4.62377358e+00 + 7.11895272e+00 7.13814535e+00 7.14778365e+00 9.74266763e+00 + 9.80970813e+00 9.83794162e+00 1.67053120e+01 1.67370040e+01 + 1.67528965e+01 2.06388550e+01 2.10585592e+01 2.10943686e+01 + 3.89107156e+01 3.89511028e+01 3.89713255e+01 4.42756713e+01 + 4.61941225e+01 4.62313608e+01 9.71801005e+01 1.28943182e+02 + 1.28971462e+02 2.12201174e+02 3.57194588e+02 3.57211878e+02 + 4.55854284e+02 5.29457081e+02 5.29474012e+02 5.29482478e+02 + 9.78838402e+02 9.88132282e+02 9.88140689e+02 2.17443089e+03] +beta-B2g nocc = 0 + mo_energy = [3.12162071e-01 9.35537172e-01 1.70555429e+00 1.71402355e+00 + 2.15951974e+00 4.41425079e+00 4.43123295e+00 4.62377358e+00 + 7.11895272e+00 7.13814535e+00 7.14778365e+00 9.74266763e+00 + 9.80970813e+00 9.83794162e+00 1.67053120e+01 1.67370040e+01 + 1.67528965e+01 2.06388550e+01 2.10585592e+01 2.10943686e+01 + 3.89107156e+01 3.89511028e+01 3.89713255e+01 4.42756713e+01 + 4.61941225e+01 4.62313608e+01 9.71801005e+01 1.28943182e+02 + 1.28971462e+02 2.12201174e+02 3.57194588e+02 3.57211878e+02 + 4.55854284e+02 5.29457081e+02 5.29474012e+02 5.29482478e+02 + 9.78838402e+02 9.88132282e+02 9.88140689e+02 2.17443089e+03] +beta-B3g nocc = 0 + mo_energy = [3.09642398e-01 9.38411784e-01 1.69820446e+00 1.71084023e+00 + 2.16729572e+00 4.39929261e+00 4.42488662e+00 4.62232182e+00 + 7.10582196e+00 7.12973487e+00 7.14416598e+00 9.72467502e+00 + 9.78604978e+00 9.82715219e+00 1.66835952e+01 1.67231235e+01 + 1.67469331e+01 2.06059482e+01 2.10276043e+01 2.10808773e+01 + 3.88829944e+01 3.89334238e+01 3.89637397e+01 4.42372310e+01 + 4.61616250e+01 4.62173837e+01 9.71454729e+01 1.28918445e+02 + 1.28960856e+02 2.12174717e+02 3.57179460e+02 3.57205394e+02 + 4.55836485e+02 5.29445441e+02 5.29466605e+02 5.29479303e+02 + 9.78827833e+02 9.88124926e+02 9.88137536e+02 2.17442569e+03] +beta-Au nocc = 0 + mo_energy = [6.89977126e-01 1.93272276e+00 3.39769088e+00 3.41049355e+00 + 4.32793336e+00 8.17299821e+00 8.19690698e+00 8.99041673e+00 + 1.00688184e+01 1.00892833e+01 1.01016354e+01 1.82167014e+01 + 1.82520521e+01 1.84401685e+01 2.72391294e+01 2.72740756e+01 + 2.72950948e+01 3.86251849e+01 4.14599795e+01 4.15004541e+01 + 9.18486006e+01 2.24833908e+02 2.25750161e+02 2.25774582e+02 + 5.46359515e+02 7.46673032e+02 7.46685062e+02 1.36189736e+03] +beta-B1u nocc = 0 + mo_energy = [2.42201716e-02 8.36516766e-02 3.16600990e-01 6.85320620e-01 + 6.92765705e-01 8.83133813e-01 1.92341964e+00 1.93815756e+00 + 2.13943453e+00 3.38815020e+00 3.40514765e+00 3.41370900e+00 + 4.31272237e+00 4.33687612e+00 4.87325916e+00 8.15511766e+00 + 8.18693555e+00 8.20289631e+00 8.96698398e+00 9.00436228e+00 + 1.00555962e+01 1.00800554e+01 1.00964819e+01 1.01047322e+01 + 1.08613545e+01 1.81902389e+01 1.82373132e+01 1.82609020e+01 + 1.84083937e+01 1.84591881e+01 2.42441460e+01 2.72164717e+01 + 2.72583366e+01 2.72863321e+01 2.73003557e+01 3.85902408e+01 + 3.86461440e+01 4.14296752e+01 4.14835801e+01 4.15105851e+01 + 5.45784577e+01 9.18187952e+01 9.18664797e+01 1.20962418e+02 + 2.24812869e+02 2.24846527e+02 2.25731850e+02 2.25764406e+02 + 2.25780689e+02 2.60941891e+02 5.46346985e+02 5.46367024e+02 + 5.52419035e+02 7.46664010e+02 7.46680049e+02 7.46688069e+02 + 1.17521976e+03 1.36189127e+03 1.36190102e+03 2.58186913e+03] +beta-B2u nocc = 0 + mo_energy = [2.42201716e-02 8.36516766e-02 3.16600990e-01 6.85320620e-01 + 6.92765705e-01 8.83133813e-01 1.92341964e+00 1.93815756e+00 + 2.13943453e+00 3.38815020e+00 3.40514765e+00 3.41370900e+00 + 4.31272237e+00 4.33687612e+00 4.87325916e+00 8.15511766e+00 + 8.18693555e+00 8.20289631e+00 8.96698398e+00 9.00436228e+00 + 1.00555962e+01 1.00800554e+01 1.00964819e+01 1.01047322e+01 + 1.08613545e+01 1.81902389e+01 1.82373132e+01 1.82609020e+01 + 1.84083937e+01 1.84591881e+01 2.42441460e+01 2.72164717e+01 + 2.72583366e+01 2.72863321e+01 2.73003557e+01 3.85902408e+01 + 3.86461440e+01 4.14296752e+01 4.14835801e+01 4.15105851e+01 + 5.45784577e+01 9.18187952e+01 9.18664797e+01 1.20962418e+02 + 2.24812869e+02 2.24846527e+02 2.25731850e+02 2.25764406e+02 + 2.25780689e+02 2.60941891e+02 5.46346985e+02 5.46367024e+02 + 5.52419035e+02 7.46664010e+02 7.46680049e+02 7.46688069e+02 + 1.17521976e+03 1.36189127e+03 1.36190102e+03 2.58186913e+03] +beta-B3u nocc = 1 HOMO = -0.582571973386039 LUMO = 0.0671735337156155 + mo_energy = [-5.82571973e-01 6.71735337e-02 2.85234402e-01 6.89977126e-01 + 6.93693182e-01 8.44910030e-01 1.93272276e+00 1.93992692e+00 + 2.11269185e+00 3.39769088e+00 3.41049355e+00 3.41478214e+00 + 4.32793336e+00 4.33982887e+00 4.87191039e+00 8.17299821e+00 + 8.19690698e+00 8.20489384e+00 8.99041673e+00 9.00899396e+00 + 1.00688184e+01 1.00892833e+01 1.01016354e+01 1.01057652e+01 + 1.08872050e+01 1.82167014e+01 1.82520521e+01 1.82638530e+01 + 1.84401685e+01 1.84655209e+01 2.42878781e+01 2.72391294e+01 + 2.72740756e+01 2.72950948e+01 2.73021098e+01 3.86251849e+01 + 3.86531293e+01 4.14599795e+01 4.15004541e+01 4.15139632e+01 + 5.46263076e+01 9.18486006e+01 9.18724388e+01 1.21004108e+02 + 2.24833908e+02 2.24850733e+02 2.25750161e+02 2.25774582e+02 + 2.25782724e+02 2.60973043e+02 5.46359515e+02 5.46369525e+02 + 5.52439635e+02 7.46673032e+02 7.46685062e+02 7.46689072e+02 + 1.17523179e+03 1.36189736e+03 1.36190223e+03 2.58187499e+03] +multiplicity = 2.0025085 2S+1 = 3.0016719 +E1 = -103.37692524560723 Ecoul = 28.560914260265676 +cycle= 2 E= -74.8160109853415 delta_E= -0.0206 |g|= 0.0787 |ddm|= 0.109 + CPU time for cycle= 2 32.35 sec, wall time 8.13 sec +diis-norm(errvec)=0.11136 +diis-c [-0.01205202 0.06403381 0.93596619] +alpha HOMO (B3u) = -0.603041208828324 LUMO (B1u) = 0.0644248503162989 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.40695462125319 LUMO = 0.0925438984173944 + mo_energy = [-2.06825743e+01 -1.40695462e+00 9.25438984e-02 3.04445250e-01 + 3.12311276e-01 5.03897416e-01 8.99785495e-01 9.26364064e-01 + 1.69614288e+00 1.71127564e+00 1.71601979e+00 1.71645650e+00 + 2.09169420e+00 2.14158155e+00 4.39362820e+00 4.42918957e+00 + 4.44119841e+00 4.55416105e+00 4.62195776e+00 4.89419799e+00 + 7.11212052e+00 7.13909766e+00 7.15541063e+00 7.16086984e+00 + 9.70127792e+00 9.78051048e+00 9.78825844e+00 9.84677594e+00 + 9.86697174e+00 1.27972944e+01 1.67085048e+01 1.67546905e+01 + 1.67825598e+01 1.67918763e+01 2.06406353e+01 2.07236221e+01 + 2.10601787e+01 2.11338457e+01 2.11587360e+01 3.09734853e+01 + 3.89468187e+01 3.90064824e+01 3.90423862e+01 3.90543718e+01 + 4.43272777e+01 4.44028215e+01 4.62424201e+01 4.63153646e+01 + 4.63397700e+01 6.89105076e+01 9.72774318e+01 9.73366540e+01 + 1.29054730e+02 1.29106653e+02 1.29123972e+02 1.43035388e+02 + 2.12331350e+02 2.12372858e+02 2.85524790e+02 3.57343829e+02 + 3.57373292e+02 3.57383114e+02 4.56005505e+02 4.56031999e+02 + 5.29613226e+02 5.29636486e+02 5.29650444e+02 5.29655097e+02 + 5.60841734e+02 9.79002542e+02 9.79017763e+02 9.88299598e+02 + 9.88313248e+02 9.88317799e+02 1.10750420e+03 2.17460281e+03 + 2.17461014e+03 2.25844118e+03 6.79186912e+03] +alpha-B1g nocc = 0 + mo_energy = [3.10315160e-01 9.19452334e-01 1.70492252e+00 1.71512377e+00 + 2.12853112e+00 4.41430430e+00 4.43818765e+00 4.60451345e+00 + 7.12692567e+00 7.14860183e+00 7.15950402e+00 9.76029655e+00 + 9.82218725e+00 9.86183541e+00 1.67338665e+01 1.67709330e+01 + 1.67895459e+01 2.07025431e+01 2.11029961e+01 2.11524925e+01 + 3.89796066e+01 3.90274166e+01 3.90513745e+01 4.43837580e+01 + 4.62849227e+01 4.63336642e+01 9.73217966e+01 1.29085012e+02 + 1.29119642e+02 2.12362471e+02 3.57361015e+02 3.57380658e+02 + 4.56025374e+02 5.29626018e+02 5.29644628e+02 5.29653934e+02 + 9.79013957e+02 9.88307560e+02 9.88316662e+02 2.17460831e+03] +alpha-B2g nocc = 0 + mo_energy = [3.10315160e-01 9.19452334e-01 1.70492252e+00 1.71512377e+00 + 2.12853112e+00 4.41430430e+00 4.43818765e+00 4.60451345e+00 + 7.12692567e+00 7.14860183e+00 7.15950402e+00 9.76029655e+00 + 9.82218725e+00 9.86183541e+00 1.67338665e+01 1.67709330e+01 + 1.67895459e+01 2.07025431e+01 2.11029961e+01 2.11524925e+01 + 3.89796066e+01 3.90274166e+01 3.90513745e+01 4.43837580e+01 + 4.62849227e+01 4.63336642e+01 9.73217966e+01 1.29085012e+02 + 1.29119642e+02 2.12362471e+02 3.57361015e+02 3.57380658e+02 + 4.56025374e+02 5.29626018e+02 5.29644628e+02 5.29653934e+02 + 9.79013957e+02 9.88307560e+02 9.88316662e+02 2.17460831e+03] +alpha-B3g nocc = 0 + mo_energy = [3.04445250e-01 8.99785495e-01 1.69614288e+00 1.71127564e+00 + 2.09169420e+00 4.39362820e+00 4.42918957e+00 4.55416105e+00 + 7.11212052e+00 7.13909766e+00 7.15541063e+00 9.70127792e+00 + 9.78825844e+00 9.84677594e+00 1.67085048e+01 1.67546905e+01 + 1.67825598e+01 2.06406353e+01 2.10601787e+01 2.11338457e+01 + 3.89468187e+01 3.90064824e+01 3.90423862e+01 4.43272777e+01 + 4.62424201e+01 4.63153646e+01 9.72774318e+01 1.29054730e+02 + 1.29106653e+02 2.12331350e+02 3.57343829e+02 3.57373292e+02 + 4.56005505e+02 5.29613226e+02 5.29636486e+02 5.29650444e+02 + 9.79002542e+02 9.88299598e+02 9.88313248e+02 2.17460281e+03] +alpha-Au nocc = 0 + mo_energy = [6.88964361e-01 1.92617500e+00 3.39932639e+00 3.41400889e+00 + 4.31907213e+00 8.18316232e+00 8.21266076e+00 8.99687400e+00 + 1.00814030e+01 1.01037948e+01 1.01173323e+01 1.82513618e+01 + 1.82958855e+01 1.84821729e+01 2.72849780e+01 2.73246207e+01 + 2.73484886e+01 3.87131987e+01 4.15385505e+01 4.15890852e+01 + 9.19823684e+01 2.24994324e+02 2.25906002e+02 2.25934577e+02 + 5.46531647e+02 7.46846217e+02 7.46859340e+02 1.36207394e+03] +alpha-B1u nocc = 1 HOMO = -0.694786042312406 LUMO = 0.0644248503162989 + mo_energy = [-6.94786042e-01 6.44248503e-02 2.73566441e-01 6.83089036e-01 + 6.92437664e-01 8.19431948e-01 1.90931245e+00 1.93571656e+00 + 2.07821765e+00 3.38841138e+00 3.40787288e+00 3.41770330e+00 + 4.28780833e+00 4.33738833e+00 4.84046533e+00 8.16115367e+00 + 8.20034805e+00 8.22006351e+00 8.95289236e+00 9.02310971e+00 + 1.00669593e+01 1.00936925e+01 1.01116822e+01 1.01207290e+01 + 1.08747018e+01 1.82180306e+01 1.82773149e+01 1.83070420e+01 + 1.84310240e+01 1.85128371e+01 2.43105319e+01 2.72593014e+01 + 2.73067604e+01 2.73385361e+01 2.73544653e+01 3.86635665e+01 + 3.87429880e+01 4.15007644e+01 4.15680075e+01 4.16017467e+01 + 5.46917777e+01 9.19439976e+01 9.20053925e+01 1.21107308e+02 + 2.24969531e+02 2.25009198e+02 2.25884581e+02 2.25922669e+02 + 2.25941723e+02 2.61104451e+02 5.46517707e+02 5.46540000e+02 + 5.52590492e+02 7.46836375e+02 7.46853872e+02 7.46862621e+02 + 1.17539535e+03 1.36206741e+03 1.36207786e+03 2.58204650e+03] +alpha-B2u nocc = 1 HOMO = -0.694786042312094 LUMO = 0.0644248503163037 + mo_energy = [-6.94786042e-01 6.44248503e-02 2.73566441e-01 6.83089036e-01 + 6.92437664e-01 8.19431948e-01 1.90931245e+00 1.93571656e+00 + 2.07821765e+00 3.38841138e+00 3.40787288e+00 3.41770330e+00 + 4.28780833e+00 4.33738833e+00 4.84046533e+00 8.16115367e+00 + 8.20034805e+00 8.22006351e+00 8.95289236e+00 9.02310971e+00 + 1.00669593e+01 1.00936925e+01 1.01116822e+01 1.01207290e+01 + 1.08747018e+01 1.82180306e+01 1.82773149e+01 1.83070420e+01 + 1.84310240e+01 1.85128371e+01 2.43105319e+01 2.72593014e+01 + 2.73067604e+01 2.73385361e+01 2.73544653e+01 3.86635665e+01 + 3.87429880e+01 4.15007644e+01 4.15680075e+01 4.16017467e+01 + 5.46917777e+01 9.19439976e+01 9.20053925e+01 1.21107308e+02 + 2.24969531e+02 2.25009198e+02 2.25884581e+02 2.25922669e+02 + 2.25941723e+02 2.61104451e+02 5.46517707e+02 5.46540000e+02 + 5.52590492e+02 7.46836375e+02 7.46853872e+02 7.46862621e+02 + 1.17539535e+03 1.36206741e+03 1.36207786e+03 2.58204650e+03] +alpha-B3u nocc = 1 HOMO = -0.603041208828324 LUMO = 0.0670179886442115 + mo_energy = [-6.03041209e-01 6.70179886e-02 2.84662994e-01 6.88964361e-01 + 6.93610450e-01 8.46209630e-01 1.92617500e+00 1.93903950e+00 + 2.12414422e+00 3.39932639e+00 3.41400889e+00 3.41893694e+00 + 4.31907213e+00 4.34351556e+00 4.90439096e+00 8.18316232e+00 + 8.21266076e+00 8.22253364e+00 8.99687400e+00 9.03184662e+00 + 1.00814030e+01 1.01037948e+01 1.01173323e+01 1.01218623e+01 + 1.09508863e+01 1.82513618e+01 1.82958855e+01 1.83107634e+01 + 1.84821729e+01 1.85230569e+01 2.43882652e+01 2.72849780e+01 + 2.73246207e+01 2.73484886e+01 2.73564584e+01 3.87131987e+01 + 3.87529196e+01 4.15385505e+01 4.15890852e+01 4.16059697e+01 + 5.47594373e+01 9.19823684e+01 9.20130675e+01 1.21159199e+02 + 2.24994324e+02 2.25014156e+02 2.25906002e+02 2.25934577e+02 + 2.25944105e+02 2.61140466e+02 5.46531647e+02 5.46542783e+02 + 5.52613270e+02 7.46846217e+02 7.46859340e+02 7.46863715e+02 + 1.17540828e+03 1.36207394e+03 1.36207917e+03 2.58205268e+03] +beta-Ag nocc = 2 HOMO = -1.08324423369418 LUMO = 0.0991250126144727 + mo_energy = [-2.06113955e+01 -1.08324423e+00 9.91250126e-02 3.10897141e-01 + 3.14514783e-01 5.30954022e-01 9.45143214e-01 9.48545321e-01 + 1.70286352e+00 1.71496763e+00 1.71902875e+00 1.76850639e+00 + 2.18555559e+00 2.19826927e+00 4.42129013e+00 4.44528308e+00 + 4.45320507e+00 4.67499667e+00 4.67931007e+00 4.95932608e+00 + 7.12574154e+00 7.14851540e+00 7.16225860e+00 7.16685302e+00 + 9.80946698e+00 9.82780670e+00 9.84005419e+00 9.87858449e+00 + 9.89244669e+00 1.28531325e+01 1.67376503e+01 1.67753043e+01 + 1.67979987e+01 1.68055807e+01 2.07202387e+01 2.07605838e+01 + 2.11208980e+01 2.11713889e+01 2.11884703e+01 3.10111236e+01 + 3.89855837e+01 3.90343651e+01 3.90637111e+01 3.90735061e+01 + 4.43774915e+01 4.44270053e+01 4.62926729e+01 4.63468824e+01 + 4.63650137e+01 6.89325571e+01 9.73043232e+01 9.73499824e+01 + 1.29081047e+02 1.29123323e+02 1.29137425e+02 1.43047325e+02 + 2.12343852e+02 2.12379168e+02 2.85530791e+02 3.57352943e+02 + 3.57379081e+02 3.57387796e+02 4.56010741e+02 4.56034645e+02 + 5.29620053e+02 5.29641473e+02 5.29654327e+02 5.29658612e+02 + 5.60844506e+02 9.79004499e+02 9.79018726e+02 9.88302018e+02 + 9.88314763e+02 9.88319012e+02 1.10750535e+03 2.17460340e+03 + 2.17461040e+03 2.25844157e+03 6.79186920e+03] +beta-B1g nocc = 0 + mo_energy = [3.13510962e-01 9.45487550e-01 1.70990742e+00 1.71801259e+00 + 2.18778853e+00 4.43531338e+00 4.45123013e+00 4.67628542e+00 + 7.13824700e+00 7.15652500e+00 7.16570378e+00 9.82317679e+00 + 9.86208645e+00 9.88891342e+00 1.67583338e+01 1.67885334e+01 + 1.68036844e+01 2.07503975e+01 2.11502282e+01 2.11841858e+01 + 3.90123936e+01 3.90514766e+01 3.90710567e+01 4.44145373e+01 + 4.63242621e+01 4.63604779e+01 9.73385322e+01 1.29105703e+02 + 1.29133899e+02 2.12370330e+02 3.57368189e+02 3.57385617e+02 + 4.56028667e+02 5.29631834e+02 5.29648971e+02 5.29657541e+02 + 9.79015169e+02 9.88309452e+02 9.88317950e+02 2.17460865e+03] +beta-B2g nocc = 0 + mo_energy = [3.13510962e-01 9.45487550e-01 1.70990742e+00 1.71801259e+00 + 2.18778853e+00 4.43531338e+00 4.45123013e+00 4.67628542e+00 + 7.13824700e+00 7.15652500e+00 7.16570378e+00 9.82317679e+00 + 9.86208645e+00 9.88891342e+00 1.67583338e+01 1.67885334e+01 + 1.68036844e+01 2.07503975e+01 2.11502282e+01 2.11841858e+01 + 3.90123936e+01 3.90514766e+01 3.90710567e+01 4.44145373e+01 + 4.63242621e+01 4.63604779e+01 9.73385322e+01 1.29105703e+02 + 1.29133899e+02 2.12370330e+02 3.57368189e+02 3.57385617e+02 + 4.56028667e+02 5.29631834e+02 5.29648971e+02 5.29657541e+02 + 9.79015169e+02 9.88309452e+02 9.88317950e+02 2.17460865e+03] +beta-B3g nocc = 0 + mo_energy = [3.10897141e-01 9.48545321e-01 1.70286352e+00 1.71496763e+00 + 2.19826927e+00 4.42129013e+00 4.44528308e+00 4.67931007e+00 + 7.12574154e+00 7.14851540e+00 7.16225860e+00 9.80946698e+00 + 9.84005419e+00 9.87858449e+00 1.67376503e+01 1.67753043e+01 + 1.67979987e+01 2.07202387e+01 2.11208980e+01 2.11713889e+01 + 3.89855837e+01 3.90343651e+01 3.90637111e+01 4.43774915e+01 + 4.62926729e+01 4.63468824e+01 9.73043232e+01 1.29081047e+02 + 1.29123323e+02 2.12343852e+02 3.57352943e+02 3.57379081e+02 + 4.56010741e+02 5.29620053e+02 5.29641473e+02 5.29654327e+02 + 9.79004499e+02 9.88302018e+02 9.88314763e+02 2.17460340e+03] +beta-Au nocc = 0 + mo_energy = [6.91511314e-01 1.94348675e+00 3.40632851e+00 3.41854102e+00 + 4.35973571e+00 8.20454635e+00 8.22714750e+00 9.05237071e+00 + 1.00921621e+01 1.01116881e+01 1.01234743e+01 1.82874139e+01 + 1.83210108e+01 1.85361393e+01 2.73096422e+01 2.73431980e+01 + 2.73633920e+01 3.87545587e+01 4.15769120e+01 4.16161707e+01 + 9.20059227e+01 2.25004252e+02 2.25920156e+02 2.25944721e+02 + 5.46535114e+02 7.46849555e+02 7.46861726e+02 1.36207490e+03] +beta-B1u nocc = 0 + mo_energy = [4.68876576e-02 1.10510502e-01 3.37052978e-01 6.87001305e-01 + 6.94207886e-01 9.10459864e-01 1.93481474e+00 1.94856255e+00 + 2.18161900e+00 3.39722222e+00 3.41344254e+00 3.42160697e+00 + 4.34625512e+00 4.36767707e+00 4.93827420e+00 8.18764664e+00 + 8.21772087e+00 8.23281000e+00 9.03137275e+00 9.06488470e+00 + 1.00795472e+01 1.01028834e+01 1.01185569e+01 1.01264293e+01 + 1.09554891e+01 1.82622809e+01 1.83070001e+01 1.83294256e+01 + 1.85065360e+01 1.85538765e+01 2.43683444e+01 2.72878982e+01 + 2.73280823e+01 2.73549723e+01 2.73684477e+01 3.87208897e+01 + 3.87747666e+01 4.15475359e+01 4.15998003e+01 4.16260017e+01 + 5.47265496e+01 9.19764564e+01 9.20236054e+01 1.21125257e+02 + 2.24983157e+02 2.25016909e+02 2.25901740e+02 2.25934484e+02 + 2.25950864e+02 2.61112757e+02 5.46522476e+02 5.46542687e+02 + 5.52593985e+02 7.46840427e+02 7.46856655e+02 7.46864769e+02 + 1.17539666e+03 1.36206875e+03 1.36207859e+03 2.58204690e+03] +beta-B2u nocc = 0 + mo_energy = [4.68876576e-02 1.10510502e-01 3.37052978e-01 6.87001305e-01 + 6.94207886e-01 9.10459864e-01 1.93481474e+00 1.94856255e+00 + 2.18161900e+00 3.39722222e+00 3.41344254e+00 3.42160697e+00 + 4.34625512e+00 4.36767707e+00 4.93827420e+00 8.18764664e+00 + 8.21772087e+00 8.23281000e+00 9.03137275e+00 9.06488470e+00 + 1.00795472e+01 1.01028834e+01 1.01185569e+01 1.01264293e+01 + 1.09554891e+01 1.82622809e+01 1.83070001e+01 1.83294256e+01 + 1.85065360e+01 1.85538765e+01 2.43683444e+01 2.72878982e+01 + 2.73280823e+01 2.73549723e+01 2.73684477e+01 3.87208897e+01 + 3.87747666e+01 4.15475359e+01 4.15998003e+01 4.16260017e+01 + 5.47265496e+01 9.19764564e+01 9.20236054e+01 1.21125257e+02 + 2.24983157e+02 2.25016909e+02 2.25901740e+02 2.25934484e+02 + 2.25950864e+02 2.61112757e+02 5.46522476e+02 5.46542687e+02 + 5.52593985e+02 7.46840427e+02 7.46856655e+02 7.46864769e+02 + 1.17539666e+03 1.36206875e+03 1.36207859e+03 2.58204690e+03] +beta-B3u nocc = 1 HOMO = -0.52640705682062 LUMO = 0.0676045403989166 + mo_energy = [-5.26407057e-01 6.76045404e-02 2.89547288e-01 6.91511314e-01 + 6.95104563e-01 8.59649240e-01 1.94348675e+00 1.95022270e+00 + 2.14517913e+00 3.40632851e+00 3.41854102e+00 3.42263011e+00 + 4.35973571e+00 4.37030185e+00 4.92957963e+00 8.20454635e+00 + 8.22714750e+00 8.23469859e+00 9.05237071e+00 9.06904353e+00 + 1.00921621e+01 1.01116881e+01 1.01234743e+01 1.01274150e+01 + 1.09760044e+01 1.82874139e+01 1.83210108e+01 1.83322319e+01 + 1.85361393e+01 1.85597851e+01 2.44087998e+01 2.73096422e+01 + 2.73431980e+01 2.73633920e+01 2.73701335e+01 3.87545587e+01 + 3.87815037e+01 4.15769120e+01 4.16161707e+01 4.16292801e+01 + 5.47729455e+01 9.20059227e+01 9.20295002e+01 1.21166584e+02 + 2.25004252e+02 2.25021128e+02 2.25920156e+02 2.25944721e+02 + 2.25952912e+02 2.61143979e+02 5.46535114e+02 5.46545210e+02 + 5.52614737e+02 7.46849555e+02 7.46861726e+02 7.46865784e+02 + 1.17540880e+03 1.36207490e+03 1.36207982e+03 2.58205280e+03] +multiplicity = 2.0052126 2S+1 = 3.0034731 +E1 = -103.21343687363976 Ecoul = 28.395051449545466 +cycle= 3 E= -74.8183854240943 delta_E= -0.00237 |g|= 0.0242 |ddm|= 0.0489 + CPU time for cycle= 3 32.17 sec, wall time 8.08 sec +diis-norm(errvec)=0.0341845 +diis-c [-6.66411574e-04 -8.25691217e-02 -1.71433966e-02 1.09971252e+00] +alpha HOMO (B3u) = -0.607915405879796 LUMO (B2u) = 0.0643746416979393 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41452277991577 LUMO = 0.0931260285029314 + mo_energy = [-2.07056898e+01 -1.41452278e+00 9.31260285e-02 3.05011906e-01 + 3.13052450e-01 5.04461474e-01 9.00632281e-01 9.27811252e-01 + 1.69664195e+00 1.71227114e+00 1.71499509e+00 1.71760345e+00 + 2.08970799e+00 2.14111718e+00 4.39414689e+00 4.43025779e+00 + 4.44249580e+00 4.54981231e+00 4.61868138e+00 4.89020208e+00 + 7.11293045e+00 7.14031190e+00 7.15691564e+00 7.16248000e+00 + 9.69467188e+00 9.77355618e+00 9.78660481e+00 9.84496979e+00 + 9.86515495e+00 1.27888094e+01 1.67077209e+01 1.67535176e+01 + 1.67812287e+01 1.67905052e+01 2.06307286e+01 2.07119645e+01 + 2.10543345e+01 2.11265111e+01 2.11509576e+01 3.09600978e+01 + 3.89406340e+01 3.89986017e+01 3.90335600e+01 3.90452425e+01 + 4.43134848e+01 4.43865382e+01 4.62313761e+01 4.63018292e+01 + 4.63254422e+01 6.88929969e+01 9.72597755e+01 9.73165512e+01 + 1.29037782e+02 1.29087362e+02 1.29103915e+02 1.43014580e+02 + 2.12310095e+02 2.12349657e+02 2.85501061e+02 3.57321988e+02 + 3.57349951e+02 3.57359279e+02 4.55980701e+02 4.56005853e+02 + 5.29591774e+02 5.29613805e+02 5.29627029e+02 5.29631439e+02 + 5.60815183e+02 9.78974249e+02 9.78988656e+02 9.88272419e+02 + 9.88285323e+02 9.88289627e+02 1.10747487e+03 2.17457115e+03 + 2.17457808e+03 2.25840911e+03 6.79183457e+03] +alpha-B1g nocc = 0 + mo_energy = [3.10991626e-01 9.20675818e-01 1.70570019e+00 1.71625825e+00 + 2.12758700e+00 4.41512076e+00 4.43942541e+00 4.60089243e+00 + 7.12794573e+00 7.14998122e+00 7.16108750e+00 9.75337316e+00 + 9.82041465e+00 9.86002331e+00 1.67328495e+01 1.67696609e+01 + 1.67881842e+01 2.06912842e+01 2.10962540e+01 2.11448225e+01 + 3.89724706e+01 3.90189778e+01 3.90423205e+01 4.43680687e+01 + 4.62724048e+01 4.63195327e+01 9.73022865e+01 1.29066689e+02 + 1.29099775e+02 2.12339747e+02 3.57338297e+02 3.57356947e+02 + 4.55999558e+02 5.29603889e+02 5.29621518e+02 5.29630336e+02 + 9.78985052e+02 9.88279945e+02 9.88288551e+02 2.17457635e+03] +alpha-B2g nocc = 0 + mo_energy = [3.10991626e-01 9.20675818e-01 1.70570019e+00 1.71625825e+00 + 2.12758700e+00 4.41512076e+00 4.43942541e+00 4.60089243e+00 + 7.12794573e+00 7.14998122e+00 7.16108750e+00 9.75337316e+00 + 9.82041465e+00 9.86002331e+00 1.67328495e+01 1.67696609e+01 + 1.67881842e+01 2.06912842e+01 2.10962540e+01 2.11448225e+01 + 3.89724706e+01 3.90189778e+01 3.90423205e+01 4.43680687e+01 + 4.62724048e+01 4.63195327e+01 9.73022865e+01 1.29066689e+02 + 1.29099775e+02 2.12339747e+02 3.57338297e+02 3.57356947e+02 + 4.55999558e+02 5.29603889e+02 5.29621518e+02 5.29630336e+02 + 9.78985052e+02 9.88279945e+02 9.88288551e+02 2.17457635e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05011906e-01 9.00632281e-01 1.69664195e+00 1.71227114e+00 + 2.08970799e+00 4.39414689e+00 4.43025779e+00 4.54981231e+00 + 7.11293045e+00 7.14031190e+00 7.15691564e+00 9.69467188e+00 + 9.78660481e+00 9.84496979e+00 1.67077209e+01 1.67535176e+01 + 1.67812287e+01 2.06307286e+01 2.10543345e+01 2.11265111e+01 + 3.89406340e+01 3.89986017e+01 3.90335600e+01 4.43134848e+01 + 4.62313761e+01 4.63018292e+01 9.72597755e+01 1.29037782e+02 + 1.29087362e+02 2.12310095e+02 3.57321988e+02 3.57349951e+02 + 4.55980701e+02 5.29591774e+02 5.29613805e+02 5.29627029e+02 + 9.78974249e+02 9.88272419e+02 9.88285323e+02 2.17457115e+03] +alpha-Au nocc = 0 + mo_energy = [6.89507034e-01 1.92726916e+00 3.40024111e+00 3.41534838e+00 + 4.31869326e+00 8.18357741e+00 8.21330768e+00 8.99321760e+00 + 1.00823300e+01 1.01049884e+01 1.01187152e+01 1.82480003e+01 + 1.82919528e+01 1.84740627e+01 2.72823817e+01 2.73213647e+01 + 2.73448813e+01 3.87000949e+01 4.15286329e+01 4.15776249e+01 + 9.19643453e+01 2.24972429e+02 2.25886259e+02 2.25913438e+02 + 5.46505805e+02 7.46821149e+02 7.46833565e+02 1.36204400e+03] +alpha-B1u nocc = 1 HOMO = -0.707225862162425 LUMO = 0.0643746416983433 + mo_energy = [-7.07225862e-01 6.43746417e-02 2.73170596e-01 6.83428676e-01 + 6.93111260e-01 8.17957741e-01 1.91003171e+00 1.93703194e+00 + 2.07513002e+00 3.38903866e+00 3.40902949e+00 3.41915664e+00 + 4.28703081e+00 4.33728645e+00 4.83519776e+00 8.16145575e+00 + 8.20088694e+00 8.22078319e+00 8.94936653e+00 9.01943847e+00 + 1.00677445e+01 1.00947587e+01 1.01129835e+01 1.01221627e+01 + 1.08663974e+01 1.82151802e+01 1.82736055e+01 1.83029855e+01 + 1.84239079e+01 1.85041959e+01 2.42982818e+01 2.72571829e+01 + 2.73037898e+01 2.73350711e+01 2.73507754e+01 3.86520689e+01 + 3.87289697e+01 4.14920608e+01 4.15571795e+01 4.15899144e+01 + 5.46754291e+01 9.19275960e+01 9.19864213e+01 1.21087319e+02 + 2.24948834e+02 2.24986595e+02 2.25865894e+02 2.25902110e+02 + 2.25920237e+02 2.61081116e+02 5.46492594e+02 5.46513725e+02 + 5.52563910e+02 7.46811840e+02 7.46828391e+02 7.46836669e+02 + 1.17536566e+03 1.36203783e+03 1.36204771e+03 2.58201392e+03] +alpha-B2u nocc = 1 HOMO = -0.707225862162279 LUMO = 0.0643746416979393 + mo_energy = [-7.07225862e-01 6.43746417e-02 2.73170596e-01 6.83428676e-01 + 6.93111260e-01 8.17957741e-01 1.91003171e+00 1.93703194e+00 + 2.07513002e+00 3.38903866e+00 3.40902949e+00 3.41915664e+00 + 4.28703081e+00 4.33728645e+00 4.83519776e+00 8.16145575e+00 + 8.20088694e+00 8.22078319e+00 8.94936653e+00 9.01943847e+00 + 1.00677445e+01 1.00947587e+01 1.01129835e+01 1.01221627e+01 + 1.08663974e+01 1.82151802e+01 1.82736055e+01 1.83029855e+01 + 1.84239079e+01 1.85041959e+01 2.42982818e+01 2.72571829e+01 + 2.73037898e+01 2.73350711e+01 2.73507754e+01 3.86520689e+01 + 3.87289697e+01 4.14920608e+01 4.15571795e+01 4.15899144e+01 + 5.46754291e+01 9.19275960e+01 9.19864213e+01 1.21087319e+02 + 2.24948834e+02 2.24986595e+02 2.25865894e+02 2.25902110e+02 + 2.25920237e+02 2.61081116e+02 5.46492594e+02 5.46513725e+02 + 5.52563910e+02 7.46811840e+02 7.46828391e+02 7.46836669e+02 + 1.17536566e+03 1.36203783e+03 1.36204771e+03 2.58201392e+03] +alpha-B3u nocc = 1 HOMO = -0.607915405879796 LUMO = 0.0670953787797187 + mo_energy = [-6.07915406e-01 6.70953788e-02 2.84813584e-01 6.89507034e-01 + 6.94332036e-01 8.45987116e-01 1.92726916e+00 1.94045692e+00 + 2.12253548e+00 3.40024111e+00 3.41534838e+00 3.42042892e+00 + 4.31869326e+00 4.34351632e+00 4.89993760e+00 8.18357741e+00 + 8.21330768e+00 8.22327890e+00 8.99321760e+00 9.02818011e+00 + 1.00823300e+01 1.01049884e+01 1.01187152e+01 1.01233133e+01 + 1.09420769e+01 1.82480003e+01 1.82919528e+01 1.83066672e+01 + 1.84740627e+01 1.85142491e+01 2.43742328e+01 2.72823817e+01 + 2.73213647e+01 2.73448813e+01 2.73527414e+01 3.87000949e+01 + 3.87386048e+01 4.15286329e+01 4.15776249e+01 4.15940146e+01 + 5.47407255e+01 9.19643453e+01 9.19937844e+01 1.21136990e+02 + 2.24972429e+02 2.24991319e+02 2.25886259e+02 2.25913438e+02 + 2.25922504e+02 2.61115411e+02 5.46505805e+02 5.46516364e+02 + 5.52585524e+02 7.46821149e+02 7.46833565e+02 7.46837704e+02 + 1.17537790e+03 1.36204400e+03 1.36204894e+03 2.58201976e+03] +beta-Ag nocc = 2 HOMO = -1.0792327048723 LUMO = 0.0993282427497468 + mo_energy = [-2.06316433e+01 -1.07923270e+00 9.93282427e-02 3.10731198e-01 + 3.14445137e-01 5.31861828e-01 9.44206482e-01 9.48313623e-01 + 1.70278746e+00 1.71524125e+00 1.71941513e+00 1.76968881e+00 + 2.18452065e+00 2.19841456e+00 4.42179670e+00 4.44561581e+00 + 4.45345528e+00 4.67355134e+00 4.67889159e+00 4.95842452e+00 + 7.12638221e+00 7.14928901e+00 7.16313192e+00 7.16776299e+00 + 9.80619162e+00 9.82316203e+00 9.83999180e+00 9.87731439e+00 + 9.89075845e+00 1.28473527e+01 1.67377297e+01 1.67745075e+01 + 1.67967183e+01 1.68041462e+01 2.07125816e+01 2.07507836e+01 + 2.11172934e+01 2.11655402e+01 2.11818886e+01 3.09995811e+01 + 3.89808699e+01 3.90275913e+01 3.90557512e+01 3.90651591e+01 + 4.43650183e+01 4.44119404e+01 4.62832092e+01 4.63346855e+01 + 4.63519288e+01 6.89161706e+01 9.72873600e+01 9.73305841e+01 + 1.29064661e+02 1.29104627e+02 1.29117970e+02 1.43027189e+02 + 2.12322975e+02 2.12356370e+02 2.85507477e+02 3.57331294e+02 + 3.57355962e+02 3.57364190e+02 4.55986174e+02 4.56008751e+02 + 5.29598713e+02 5.29618926e+02 5.29631059e+02 5.29635104e+02 + 5.60818226e+02 9.78976370e+02 9.78989791e+02 9.88274956e+02 + 9.88286964e+02 9.88290969e+02 1.10747620e+03 2.17457187e+03 + 2.17457846e+03 2.25840963e+03 6.79183472e+03] +beta-B1g nocc = 0 + mo_energy = [3.13409293e-01 9.44722867e-01 1.71003662e+00 1.71837106e+00 + 2.18709532e+00 4.43572822e+00 4.45150274e+00 4.67517643e+00 + 7.13895573e+00 7.15735491e+00 7.16660443e+00 9.81889743e+00 + 9.86131573e+00 9.88733364e+00 1.67579206e+01 1.67874506e+01 + 1.68022881e+01 2.07411248e+01 2.11453061e+01 2.11777867e+01 + 3.90065340e+01 3.90440063e+01 3.90628062e+01 4.44001037e+01 + 4.63131916e+01 4.63476139e+01 9.73197284e+01 1.29087964e+02 + 1.29114634e+02 2.12348004e+02 3.57345680e+02 3.57362133e+02 + 4.56003101e+02 5.29609828e+02 5.29626003e+02 5.29634093e+02 + 9.78986434e+02 9.88281960e+02 9.88289968e+02 2.17457681e+03] +beta-B2g nocc = 0 + mo_energy = [3.13409293e-01 9.44722867e-01 1.71003662e+00 1.71837106e+00 + 2.18709532e+00 4.43572822e+00 4.45150274e+00 4.67517643e+00 + 7.13895573e+00 7.15735491e+00 7.16660443e+00 9.81889743e+00 + 9.86131573e+00 9.88733364e+00 1.67579206e+01 1.67874506e+01 + 1.68022881e+01 2.07411248e+01 2.11453061e+01 2.11777867e+01 + 3.90065340e+01 3.90440063e+01 3.90628062e+01 4.44001037e+01 + 4.63131916e+01 4.63476139e+01 9.73197284e+01 1.29087964e+02 + 1.29114634e+02 2.12348004e+02 3.57345680e+02 3.57362133e+02 + 4.56003101e+02 5.29609828e+02 5.29626003e+02 5.29634093e+02 + 9.78986434e+02 9.88281960e+02 9.88289968e+02 2.17457681e+03] +beta-B3g nocc = 0 + mo_energy = [3.10731198e-01 9.48313623e-01 1.70278746e+00 1.71524125e+00 + 2.19841456e+00 4.42179670e+00 4.44561581e+00 4.67889159e+00 + 7.12638221e+00 7.14928901e+00 7.16313192e+00 9.80619162e+00 + 9.83999180e+00 9.87731439e+00 1.67377297e+01 1.67745075e+01 + 1.67967183e+01 2.07125816e+01 2.11172934e+01 2.11655402e+01 + 3.89808699e+01 3.90275913e+01 3.90557512e+01 4.43650183e+01 + 4.62832092e+01 4.63346855e+01 9.72873600e+01 1.29064661e+02 + 1.29104627e+02 2.12322975e+02 3.57331294e+02 3.57355962e+02 + 4.55986174e+02 5.29598713e+02 5.29618926e+02 5.29631059e+02 + 9.78976370e+02 9.88274956e+02 9.88286964e+02 2.17457187e+03] +beta-Au nocc = 0 + mo_energy = [6.91513817e-01 1.94351928e+00 3.40668822e+00 3.41916332e+00 + 4.35961437e+00 8.20502333e+00 8.22738820e+00 9.05052952e+00 + 1.00929357e+01 1.01125283e+01 1.01243700e+01 1.82852672e+01 + 1.83177352e+01 1.85301579e+01 2.73078598e+01 2.73404329e+01 + 2.73600678e+01 3.87429865e+01 4.15684718e+01 4.16059130e+01 + 9.19886549e+01 2.24982692e+02 2.25900749e+02 2.25923948e+02 + 5.46509461e+02 7.46824600e+02 7.46836074e+02 1.36204508e+03] +beta-B1u nocc = 0 + mo_energy = [4.64361266e-02 1.09774377e-01 3.36919526e-01 6.86833220e-01 + 6.94309144e-01 9.10070410e-01 1.93488743e+00 1.94854712e+00 + 2.18004246e+00 3.39739111e+00 3.41395429e+00 3.42229641e+00 + 4.34663507e+00 4.36722429e+00 4.93502065e+00 8.18831828e+00 + 8.21805678e+00 8.23299578e+00 9.03051322e+00 9.06244749e+00 + 1.00802943e+01 1.01036897e+01 1.01194280e+01 1.01273407e+01 + 1.09494791e+01 1.82610184e+01 1.83041879e+01 1.83258766e+01 + 1.85020110e+01 1.85470436e+01 2.43580088e+01 2.72867885e+01 + 2.73257516e+01 2.73518782e+01 2.73649873e+01 3.87110586e+01 + 3.87621789e+01 4.15404959e+01 4.15902930e+01 4.16152983e+01 + 5.47114307e+01 9.19607923e+01 9.20053938e+01 1.21105974e+02 + 2.24962770e+02 2.24994652e+02 2.25883365e+02 2.25914279e+02 + 2.25929752e+02 2.61089838e+02 5.46497541e+02 5.46516607e+02 + 5.52567670e+02 7.46815996e+02 7.46831293e+02 7.46838943e+02 + 1.17536715e+03 1.36203929e+03 1.36204856e+03 2.58201444e+03] +beta-B2u nocc = 0 + mo_energy = [4.64361266e-02 1.09774377e-01 3.36919526e-01 6.86833220e-01 + 6.94309144e-01 9.10070410e-01 1.93488743e+00 1.94854712e+00 + 2.18004246e+00 3.39739111e+00 3.41395429e+00 3.42229641e+00 + 4.34663507e+00 4.36722429e+00 4.93502065e+00 8.18831828e+00 + 8.21805678e+00 8.23299578e+00 9.03051322e+00 9.06244749e+00 + 1.00802943e+01 1.01036897e+01 1.01194280e+01 1.01273407e+01 + 1.09494791e+01 1.82610184e+01 1.83041879e+01 1.83258766e+01 + 1.85020110e+01 1.85470436e+01 2.43580088e+01 2.72867885e+01 + 2.73257516e+01 2.73518782e+01 2.73649873e+01 3.87110586e+01 + 3.87621789e+01 4.15404959e+01 4.15902930e+01 4.16152983e+01 + 5.47114307e+01 9.19607923e+01 9.20053938e+01 1.21105974e+02 + 2.24962770e+02 2.24994652e+02 2.25883365e+02 2.25914279e+02 + 2.25929752e+02 2.61089838e+02 5.46497541e+02 5.46516607e+02 + 5.52567670e+02 7.46815996e+02 7.46831293e+02 7.46838943e+02 + 1.17536715e+03 1.36203929e+03 1.36204856e+03 2.58201444e+03] +beta-B3u nocc = 1 HOMO = -0.527619078513373 LUMO = 0.0677186939903592 + mo_energy = [-5.27619079e-01 6.77186940e-02 2.90038124e-01 6.91513817e-01 + 6.95239244e-01 8.60283587e-01 1.94351928e+00 1.95019261e+00 + 2.14463069e+00 3.40668822e+00 3.41916332e+00 3.42334205e+00 + 4.35961437e+00 4.36973551e+00 4.92644159e+00 8.20502333e+00 + 8.22738820e+00 8.23486643e+00 9.05052952e+00 9.06640666e+00 + 1.00929357e+01 1.01125283e+01 1.01243700e+01 1.01283319e+01 + 1.09688200e+01 1.82852672e+01 1.83177352e+01 1.83285926e+01 + 1.85301579e+01 1.85526719e+01 2.43963230e+01 2.73078598e+01 + 2.73404329e+01 2.73600678e+01 2.73666280e+01 3.87429865e+01 + 3.87685824e+01 4.15684718e+01 4.16059130e+01 4.16184290e+01 + 5.47553709e+01 9.19886549e+01 9.20109769e+01 1.21145087e+02 + 2.24982692e+02 2.24998641e+02 2.25900749e+02 2.25923948e+02 + 2.25931687e+02 2.61119359e+02 5.46509461e+02 5.46518989e+02 + 5.52587269e+02 7.46824600e+02 7.46836074e+02 7.46839900e+02 + 1.17537861e+03 1.36204508e+03 1.36204972e+03 2.58202001e+03] +multiplicity = 2.0074026 2S+1 = 3.004931 +E1 = -103.25057928581339 Ecoul = 28.431693947850828 +cycle= 4 E= -74.8188853379626 delta_E= -0.0005 |g|= 0.00844 |ddm|= 0.0183 + CPU time for cycle= 4 32.34 sec, wall time 8.12 sec +diis-norm(errvec)=0.0119372 +diis-c [-5.85652219e-05 3.13547750e-02 -9.74324780e-03 -5.70723856e-01 + 1.54911233e+00] +alpha HOMO (B3u) = -0.610006173709726 LUMO (B1u) = 0.0642985101628852 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41733921418074 LUMO = 0.0931445393867678 + mo_energy = [-2.07073898e+01 -1.41733921e+00 9.31445394e-02 3.05024387e-01 + 3.13276409e-01 5.04345516e-01 9.00781859e-01 9.28290061e-01 + 1.69636038e+00 1.71240147e+00 1.71428344e+00 1.71788844e+00 + 2.08904070e+00 2.14086100e+00 4.39357951e+00 4.43011554e+00 + 4.44253056e+00 4.54834474e+00 4.61736909e+00 4.88886995e+00 + 7.11222055e+00 7.13998610e+00 7.15686137e+00 7.16252337e+00 + 9.69312429e+00 9.77166246e+00 9.78565415e+00 9.84403114e+00 + 9.86428838e+00 1.27872753e+01 1.67068005e+01 1.67525766e+01 + 1.67803313e+01 1.67896319e+01 2.06296659e+01 2.07100650e+01 + 2.10533984e+01 2.11249153e+01 2.11491833e+01 3.09588361e+01 + 3.89400365e+01 3.89973096e+01 3.90318979e+01 3.90434651e+01 + 4.43130711e+01 4.43849894e+01 4.62310348e+01 4.63003624e+01 + 4.63236246e+01 6.88921744e+01 9.72598615e+01 9.73155355e+01 + 1.29038216e+02 1.29086735e+02 1.29102943e+02 1.43014159e+02 + 2.12310412e+02 2.12349114e+02 2.85500937e+02 3.57322575e+02 + 3.57349881e+02 3.57358993e+02 4.55981078e+02 4.56005651e+02 + 5.29592506e+02 5.29614000e+02 5.29626905e+02 5.29631208e+02 + 5.60815251e+02 9.78974620e+02 9.78988689e+02 9.88272896e+02 + 9.88285490e+02 9.88289691e+02 1.10747506e+03 2.17457151e+03 + 2.17457827e+03 2.25840937e+03 6.79183490e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11149628e-01 9.21033049e-01 1.70564953e+00 1.71650438e+00 + 2.12719049e+00 4.41478520e+00 4.43941400e+00 4.59951694e+00 + 7.12743673e+00 7.14980996e+00 7.16110612e+00 9.75153554e+00 + 9.81944241e+00 9.85913314e+00 1.67319036e+01 1.67687402e+01 + 1.67873045e+01 2.06895655e+01 2.10949116e+01 2.11430906e+01 + 3.89714791e+01 3.90174655e+01 3.90405716e+01 4.43667841e+01 + 4.62713938e+01 4.63178016e+01 9.73015346e+01 1.29066499e+02 + 1.29098890e+02 2.12339412e+02 3.57338499e+02 3.57356714e+02 + 4.55999498e+02 5.29604325e+02 5.29621527e+02 5.29630132e+02 + 9.78985168e+02 9.88280241e+02 9.88288641e+02 2.17457658e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11149628e-01 9.21033049e-01 1.70564953e+00 1.71650438e+00 + 2.12719049e+00 4.41478520e+00 4.43941400e+00 4.59951694e+00 + 7.12743673e+00 7.14980996e+00 7.16110612e+00 9.75153554e+00 + 9.81944241e+00 9.85913314e+00 1.67319036e+01 1.67687402e+01 + 1.67873045e+01 2.06895655e+01 2.10949116e+01 2.11430906e+01 + 3.89714791e+01 3.90174655e+01 3.90405716e+01 4.43667841e+01 + 4.62713938e+01 4.63178016e+01 9.73015346e+01 1.29066499e+02 + 1.29098890e+02 2.12339412e+02 3.57338499e+02 3.57356714e+02 + 4.55999498e+02 5.29604325e+02 5.29621527e+02 5.29630132e+02 + 9.78985168e+02 9.88280241e+02 9.88288641e+02 2.17457658e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05024387e-01 9.00781859e-01 1.69636038e+00 1.71240147e+00 + 2.08904070e+00 4.39357951e+00 4.43011554e+00 4.54834474e+00 + 7.11222055e+00 7.13998610e+00 7.15686137e+00 9.69312429e+00 + 9.78565415e+00 9.84403114e+00 1.67068005e+01 1.67525766e+01 + 1.67803313e+01 2.06296659e+01 2.10533984e+01 2.11249153e+01 + 3.89400365e+01 3.89973096e+01 3.90318979e+01 4.43130711e+01 + 4.62310348e+01 4.63003624e+01 9.72598615e+01 1.29038216e+02 + 1.29086735e+02 2.12310412e+02 3.57322575e+02 3.57349881e+02 + 4.55981078e+02 5.29592506e+02 5.29614000e+02 5.29626905e+02 + 9.78974620e+02 9.88272896e+02 9.88285490e+02 2.17457151e+03] +alpha-Au nocc = 0 + mo_energy = [6.89560674e-01 1.92732084e+00 3.40001307e+00 3.41547409e+00 + 4.31818115e+00 8.18293610e+00 8.21292384e+00 8.99194881e+00 + 1.00816895e+01 1.01046384e+01 1.01185643e+01 1.82468842e+01 + 1.82906693e+01 1.84724906e+01 2.72813760e+01 2.73201848e+01 + 2.73436282e+01 3.86988565e+01 4.15276269e+01 4.15759516e+01 + 9.19637996e+01 2.24972365e+02 2.25886452e+02 2.25913004e+02 + 5.46505955e+02 7.46821513e+02 7.46833628e+02 1.36204425e+03] +alpha-B1u nocc = 1 HOMO = -0.710502262880853 LUMO = 0.0642985101628852 + mo_energy = [-7.10502263e-01 6.42985102e-02 2.72778128e-01 6.83302047e-01 + 6.93279423e-01 8.17131062e-01 1.90981218e+00 1.93725007e+00 + 2.07396169e+00 3.38857321e+00 3.40900247e+00 3.41937776e+00 + 4.28633399e+00 4.33691858e+00 4.83384672e+00 8.16066987e+00 + 8.20038662e+00 8.22047572e+00 8.94821080e+00 9.01814901e+00 + 1.00669419e+01 1.00942717e+01 1.01127473e+01 1.01220646e+01 + 1.08651225e+01 1.82142495e+01 1.82723813e+01 1.83016738e+01 + 1.84228220e+01 1.85023765e+01 2.42973515e+01 2.72563248e+01 + 2.73026803e+01 2.73338456e+01 2.73495078e+01 3.86515677e+01 + 3.87273199e+01 4.14915919e+01 4.15557774e+01 4.15880830e+01 + 5.46749750e+01 9.19277868e+01 9.19854481e+01 1.21087249e+02 + 2.24949301e+02 2.24986217e+02 2.25866563e+02 2.25901936e+02 + 2.25919648e+02 2.61081268e+02 5.46493055e+02 5.46513690e+02 + 5.52564165e+02 7.46812431e+02 7.46828580e+02 7.46836658e+02 + 1.17536596e+03 1.36203822e+03 1.36204787e+03 2.58201424e+03] +alpha-B2u nocc = 1 HOMO = -0.710502262880743 LUMO = 0.064298510162891 + mo_energy = [-7.10502263e-01 6.42985102e-02 2.72778128e-01 6.83302047e-01 + 6.93279423e-01 8.17131062e-01 1.90981218e+00 1.93725007e+00 + 2.07396169e+00 3.38857321e+00 3.40900247e+00 3.41937776e+00 + 4.28633399e+00 4.33691858e+00 4.83384672e+00 8.16066987e+00 + 8.20038662e+00 8.22047572e+00 8.94821080e+00 9.01814901e+00 + 1.00669419e+01 1.00942717e+01 1.01127473e+01 1.01220646e+01 + 1.08651225e+01 1.82142495e+01 1.82723813e+01 1.83016738e+01 + 1.84228220e+01 1.85023765e+01 2.42973515e+01 2.72563248e+01 + 2.73026803e+01 2.73338456e+01 2.73495078e+01 3.86515677e+01 + 3.87273199e+01 4.14915919e+01 4.15557774e+01 4.15880830e+01 + 5.46749750e+01 9.19277868e+01 9.19854481e+01 1.21087249e+02 + 2.24949301e+02 2.24986217e+02 2.25866563e+02 2.25901936e+02 + 2.25919648e+02 2.61081268e+02 5.46493055e+02 5.46513690e+02 + 5.52564165e+02 7.46812431e+02 7.46828580e+02 7.46836658e+02 + 1.17536596e+03 1.36203822e+03 1.36204787e+03 2.58201424e+03] +alpha-B3u nocc = 1 HOMO = -0.610006173709726 LUMO = 0.0671233861659186 + mo_energy = [-6.10006174e-01 6.71233862e-02 2.84774061e-01 6.89560674e-01 + 6.94540589e-01 8.45737459e-01 1.92732084e+00 1.94074236e+00 + 2.12194795e+00 3.40001307e+00 3.41547409e+00 3.42068248e+00 + 4.31818115e+00 4.34320207e+00 4.89884328e+00 8.18293610e+00 + 8.21292384e+00 8.22299798e+00 8.99194881e+00 9.02689100e+00 + 1.00816895e+01 1.01046384e+01 1.01185643e+01 1.01232331e+01 + 1.09404681e+01 1.82468842e+01 1.82906693e+01 1.83053473e+01 + 1.84724906e+01 1.85123547e+01 2.43724304e+01 2.72813760e+01 + 2.73201848e+01 2.73436282e+01 2.73514693e+01 3.86988565e+01 + 3.87368230e+01 4.15276269e+01 4.15759516e+01 4.15921314e+01 + 5.47391838e+01 9.19637996e+01 9.19926711e+01 1.21135926e+02 + 2.24972365e+02 2.24990837e+02 2.25886452e+02 2.25913004e+02 + 2.25921863e+02 2.61114809e+02 5.46505955e+02 5.46516268e+02 + 5.52585281e+02 7.46821513e+02 7.46833628e+02 7.46837668e+02 + 1.17537792e+03 1.36204425e+03 1.36204907e+03 2.58201995e+03] +beta-Ag nocc = 2 HOMO = -1.07637377035862 LUMO = 0.0992889154974612 + mo_energy = [-2.06299435e+01 -1.07637377e+00 9.92889155e-02 3.10509003e-01 + 3.14267552e-01 5.31951635e-01 9.43327829e-01 9.47632601e-01 + 1.70225869e+00 1.71502395e+00 1.71929984e+00 1.77005799e+00 + 2.18408590e+00 2.19779097e+00 4.42090017e+00 4.44501561e+00 + 4.45294160e+00 4.67388514e+00 4.67868740e+00 4.95881390e+00 + 7.12543800e+00 7.14866951e+00 7.16272420e+00 7.16742877e+00 + 9.80615697e+00 9.82329252e+00 9.83925865e+00 9.87663266e+00 + 9.89014278e+00 1.28475904e+01 1.67368716e+01 1.67736327e+01 + 1.67958624e+01 1.68033014e+01 2.07127398e+01 2.07505610e+01 + 2.11171185e+01 2.11648992e+01 2.11811075e+01 3.09997246e+01 + 3.89807549e+01 3.90268816e+01 3.90547144e+01 3.90640182e+01 + 4.43654112e+01 4.44115104e+01 4.62836435e+01 4.63342151e+01 + 4.63511708e+01 6.89163455e+01 9.72879521e+01 9.73302517e+01 + 1.29065483e+02 1.29104519e+02 1.29117559e+02 1.43027456e+02 + 2.12323644e+02 2.12356264e+02 2.85507833e+02 3.57332062e+02 + 3.57356122e+02 3.57364150e+02 4.55986823e+02 4.56008859e+02 + 5.29599556e+02 5.29619260e+02 5.29631089e+02 5.29635034e+02 + 5.60818638e+02 9.78976956e+02 9.78990053e+02 9.88275582e+02 + 9.88287294e+02 9.88291200e+02 1.10747664e+03 2.17457239e+03 + 2.17457882e+03 2.25841007e+03 6.79183516e+03] +beta-B1g nocc = 0 + mo_energy = [3.13228875e-01 9.43975223e-01 1.70968979e+00 1.71823044e+00 + 2.18675321e+00 4.43500895e+00 4.45096842e+00 4.67545745e+00 + 7.13818580e+00 7.15685738e+00 7.16625170e+00 9.81900763e+00 + 9.86059692e+00 9.88669771e+00 1.67570458e+01 1.67865841e+01 + 1.68014403e+01 2.07409887e+01 2.11448514e+01 2.11770398e+01 + 3.90060843e+01 3.90431030e+01 3.90616910e+01 4.43998678e+01 + 4.63130905e+01 4.63469271e+01 9.73196187e+01 1.29088239e+02 + 1.29114298e+02 2.12348087e+02 3.57346093e+02 3.57362143e+02 + 4.56003342e+02 5.29610391e+02 5.29626160e+02 5.29634048e+02 + 9.78986776e+02 9.88282412e+02 9.88290224e+02 2.17457721e+03] +beta-B2g nocc = 0 + mo_energy = [3.13228875e-01 9.43975223e-01 1.70968979e+00 1.71823044e+00 + 2.18675321e+00 4.43500895e+00 4.45096842e+00 4.67545745e+00 + 7.13818580e+00 7.15685738e+00 7.16625170e+00 9.81900763e+00 + 9.86059692e+00 9.88669771e+00 1.67570458e+01 1.67865841e+01 + 1.68014403e+01 2.07409887e+01 2.11448514e+01 2.11770398e+01 + 3.90060843e+01 3.90431030e+01 3.90616910e+01 4.43998678e+01 + 4.63130905e+01 4.63469271e+01 9.73196187e+01 1.29088239e+02 + 1.29114298e+02 2.12348087e+02 3.57346093e+02 3.57362143e+02 + 4.56003342e+02 5.29610391e+02 5.29626160e+02 5.29634048e+02 + 9.78986776e+02 9.88282412e+02 9.88290224e+02 2.17457721e+03] +beta-B3g nocc = 0 + mo_energy = [3.10509003e-01 9.47632601e-01 1.70225869e+00 1.71502395e+00 + 2.19779097e+00 4.42090017e+00 4.44501561e+00 4.67868740e+00 + 7.12543800e+00 7.14866951e+00 7.16272420e+00 9.80615697e+00 + 9.83925865e+00 9.87663266e+00 1.67368716e+01 1.67736327e+01 + 1.67958624e+01 2.07127398e+01 2.11171185e+01 2.11648992e+01 + 3.89807549e+01 3.90268816e+01 3.90547144e+01 4.43654112e+01 + 4.62836435e+01 4.63342151e+01 9.72879521e+01 1.29065483e+02 + 1.29104519e+02 2.12323644e+02 3.57332062e+02 3.57356122e+02 + 4.55986823e+02 5.29599556e+02 5.29619260e+02 5.29631089e+02 + 9.78976956e+02 9.88275582e+02 9.88287294e+02 2.17457239e+03] +beta-Au nocc = 0 + mo_energy = [6.91349498e-01 1.94294422e+00 3.40616406e+00 3.41891387e+00 + 4.35899290e+00 8.20419969e+00 8.22674673e+00 9.05012902e+00 + 1.00921054e+01 1.01119447e+01 1.01239479e+01 1.82845460e+01 + 1.83168626e+01 1.85298851e+01 2.73070544e+01 2.73394660e+01 + 2.73590240e+01 3.87428337e+01 4.15682360e+01 4.16051182e+01 + 9.19887262e+01 2.24982950e+02 2.25901230e+02 2.25923859e+02 + 5.46509836e+02 7.46825095e+02 7.46836283e+02 1.36204551e+03] +beta-B1u nocc = 0 + mo_energy = [4.62024204e-02 1.09565926e-01 3.37071461e-01 6.86539620e-01 + 6.94218597e-01 9.10164590e-01 1.93415551e+00 1.94803768e+00 + 2.17988725e+00 3.39666736e+00 3.41358919e+00 3.42211714e+00 + 4.34584964e+00 4.36666506e+00 4.93482720e+00 8.18737093e+00 + 8.21733707e+00 8.23240283e+00 9.03007566e+00 9.06205713e+00 + 1.00793184e+01 1.01029916e+01 1.01189373e+01 1.01269606e+01 + 1.09494446e+01 1.82604339e+01 1.83033741e+01 1.83249716e+01 + 1.85019974e+01 1.85466267e+01 2.43582139e+01 2.72861100e+01 + 2.73248522e+01 2.73508646e+01 2.73639266e+01 3.87114483e+01 + 3.87617172e+01 4.15407012e+01 4.15897271e+01 4.16143690e+01 + 5.47118695e+01 9.19614803e+01 9.20051050e+01 1.21106549e+02 + 2.24963507e+02 2.24994628e+02 2.25884279e+02 2.25914426e+02 + 2.25929521e+02 2.61090451e+02 5.46498208e+02 5.46516809e+02 + 5.52568259e+02 7.46816707e+02 7.46831621e+02 7.46839081e+02 + 1.17536769e+03 1.36203986e+03 1.36204890e+03 2.58201493e+03] +beta-B2u nocc = 0 + mo_energy = [4.62024204e-02 1.09565926e-01 3.37071461e-01 6.86539620e-01 + 6.94218597e-01 9.10164590e-01 1.93415551e+00 1.94803768e+00 + 2.17988725e+00 3.39666736e+00 3.41358919e+00 3.42211714e+00 + 4.34584964e+00 4.36666506e+00 4.93482720e+00 8.18737093e+00 + 8.21733707e+00 8.23240283e+00 9.03007566e+00 9.06205713e+00 + 1.00793184e+01 1.01029916e+01 1.01189373e+01 1.01269606e+01 + 1.09494446e+01 1.82604339e+01 1.83033741e+01 1.83249716e+01 + 1.85019974e+01 1.85466267e+01 2.43582139e+01 2.72861100e+01 + 2.73248522e+01 2.73508646e+01 2.73639266e+01 3.87114483e+01 + 3.87617172e+01 4.15407012e+01 4.15897271e+01 4.16143690e+01 + 5.47118695e+01 9.19614803e+01 9.20051050e+01 1.21106549e+02 + 2.24963507e+02 2.24994628e+02 2.25884279e+02 2.25914426e+02 + 2.25929521e+02 2.61090451e+02 5.46498208e+02 5.46516809e+02 + 5.52568259e+02 7.46816707e+02 7.46831621e+02 7.46839081e+02 + 1.17536769e+03 1.36203986e+03 1.36204890e+03 2.58201493e+03] +beta-B3u nocc = 1 HOMO = -0.524110193278937 LUMO = 0.0678239946412521 + mo_energy = [-5.24110193e-01 6.78239946e-02 2.90559326e-01 6.91349498e-01 + 6.95173188e-01 8.61269042e-01 1.94294422e+00 1.94970201e+00 + 2.14561943e+00 3.40616406e+00 3.41891387e+00 3.42318632e+00 + 4.35899290e+00 4.36919144e+00 4.92709212e+00 8.20419969e+00 + 8.22674673e+00 8.23428992e+00 9.05012902e+00 9.06601731e+00 + 1.00921054e+01 1.01119447e+01 1.01239479e+01 1.01279659e+01 + 1.09689874e+01 1.82845460e+01 1.83168626e+01 1.83276772e+01 + 1.85298851e+01 1.85522087e+01 2.43960773e+01 2.73070544e+01 + 2.73394660e+01 2.73590240e+01 2.73655619e+01 3.87428337e+01 + 3.87680203e+01 4.15682360e+01 4.16051182e+01 4.16174553e+01 + 5.47549866e+01 9.19887262e+01 9.20105698e+01 1.21144808e+02 + 2.24982950e+02 2.24998522e+02 2.25901230e+02 2.25923859e+02 + 2.25931408e+02 2.61119284e+02 5.46509836e+02 5.46519133e+02 + 5.52587389e+02 7.46825095e+02 7.46836283e+02 7.46840014e+02 + 1.17537887e+03 1.36204551e+03 1.36205004e+03 2.58202037e+03] +multiplicity = 2.0087482 2S+1 = 3.0058264 +E1 = -103.25351356671689 Ecoul = 28.43454421099564 +cycle= 5 E= -74.8189693557213 delta_E= -8.4e-05 |g|= 0.00237 |ddm|= 0.0124 + CPU time for cycle= 5 32.07 sec, wall time 8.06 sec +diis-norm(errvec)=0.00335781 +diis-c [-2.09014493e-06 -3.57581604e-03 4.03355347e-03 1.42272573e-01 + -6.68323899e-01 1.52559359e+00] +alpha HOMO (B3u) = -0.61115512091368 LUMO (B2u) = 0.0642920661021259 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41814781575852 LUMO = 0.0931562857569754 + mo_energy = [-2.07073838e+01 -1.41814782e+00 9.31562858e-02 3.05022207e-01 + 3.13349426e-01 5.04325770e-01 9.00865600e-01 9.28460639e-01 + 1.69628476e+00 1.71243327e+00 1.71413060e+00 1.71795659e+00 + 2.08905214e+00 2.14079280e+00 4.39352389e+00 4.43011091e+00 + 4.44253902e+00 4.54823791e+00 4.61701316e+00 4.88866278e+00 + 7.11209697e+00 7.13992838e+00 7.15683875e+00 7.16251176e+00 + 9.69312470e+00 9.77129510e+00 9.78570832e+00 9.84395622e+00 + 9.86416596e+00 1.27871902e+01 1.67068624e+01 1.67525566e+01 + 1.67802496e+01 1.67895275e+01 2.06299060e+01 2.07098582e+01 + 2.10536760e+01 2.11248665e+01 2.11490140e+01 3.09589413e+01 + 3.89404706e+01 3.89974708e+01 3.90318813e+01 3.90433868e+01 + 4.43135032e+01 4.43849602e+01 4.62315625e+01 4.63004670e+01 + 4.63235798e+01 6.88924121e+01 9.72603685e+01 9.73156474e+01 + 1.29038850e+02 1.29087012e+02 1.29103099e+02 1.43014456e+02 + 2.12310893e+02 2.12349301e+02 2.85501241e+02 3.57323106e+02 + 3.57350194e+02 3.57359232e+02 4.55981483e+02 4.56005861e+02 + 5.29593080e+02 5.29614399e+02 5.29627198e+02 5.29631466e+02 + 5.60815531e+02 9.78974936e+02 9.78988889e+02 9.88273265e+02 + 9.88285753e+02 9.88289918e+02 1.10747530e+03 2.17457174e+03 + 2.17457844e+03 2.25840956e+03 6.79183504e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11203438e-01 9.21180008e-01 1.70563626e+00 1.71656359e+00 + 2.12714265e+00 4.41476236e+00 4.43941932e+00 4.59923513e+00 + 7.12735055e+00 7.14977310e+00 7.16109179e+00 9.75127307e+00 + 9.81942460e+00 9.85902275e+00 1.67319237e+01 1.67686853e+01 + 1.67872058e+01 2.06894826e+01 2.10950049e+01 2.11429521e+01 + 3.89717669e+01 3.90175243e+01 3.90405088e+01 4.43668790e+01 + 4.62716793e+01 4.63177946e+01 9.73017498e+01 1.29066927e+02 + 1.29099076e+02 2.12339675e+02 3.57338903e+02 3.57356972e+02 + 4.55999758e+02 5.29604804e+02 5.29621865e+02 5.29630399e+02 + 9.78985398e+02 9.88280548e+02 9.88288877e+02 2.17457676e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11203438e-01 9.21180008e-01 1.70563626e+00 1.71656359e+00 + 2.12714265e+00 4.41476236e+00 4.43941932e+00 4.59923513e+00 + 7.12735055e+00 7.14977310e+00 7.16109179e+00 9.75127307e+00 + 9.81942460e+00 9.85902275e+00 1.67319237e+01 1.67686853e+01 + 1.67872058e+01 2.06894826e+01 2.10950049e+01 2.11429521e+01 + 3.89717669e+01 3.90175243e+01 3.90405088e+01 4.43668790e+01 + 4.62716793e+01 4.63177946e+01 9.73017498e+01 1.29066927e+02 + 1.29099076e+02 2.12339675e+02 3.57338903e+02 3.57356972e+02 + 4.55999758e+02 5.29604804e+02 5.29621865e+02 5.29630399e+02 + 9.78985398e+02 9.88280548e+02 9.88288877e+02 2.17457676e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05022207e-01 9.00865600e-01 1.69628476e+00 1.71243327e+00 + 2.08905214e+00 4.39352389e+00 4.43011091e+00 4.54823791e+00 + 7.11209697e+00 7.13992838e+00 7.15683875e+00 9.69312470e+00 + 9.78570832e+00 9.84395622e+00 1.67068624e+01 1.67525566e+01 + 1.67802496e+01 2.06299060e+01 2.10536760e+01 2.11248665e+01 + 3.89404706e+01 3.89974708e+01 3.90318813e+01 4.43135032e+01 + 4.62315625e+01 4.63004670e+01 9.72603685e+01 1.29038850e+02 + 1.29087012e+02 2.12310893e+02 3.57323106e+02 3.57350194e+02 + 4.55981483e+02 5.29593080e+02 5.29614399e+02 5.29627198e+02 + 9.78974936e+02 9.88273265e+02 9.88285753e+02 2.17457174e+03] +alpha-Au nocc = 0 + mo_energy = [6.89577825e-01 1.92736437e+00 3.39995839e+00 3.41549419e+00 + 4.31815550e+00 8.18289090e+00 8.21287708e+00 8.99185389e+00 + 1.00815914e+01 1.01045764e+01 1.01185207e+01 1.82469616e+01 + 1.82905949e+01 1.84724777e+01 2.72815047e+01 2.73201911e+01 + 2.73435529e+01 3.86990262e+01 4.15279319e+01 4.15759789e+01 + 9.19641209e+01 2.24972720e+02 2.25886945e+02 2.25913288e+02 + 5.46506267e+02 7.46821899e+02 7.46833912e+02 1.36204449e+03] +alpha-B1u nocc = 1 HOMO = -0.711043096043328 LUMO = 0.0642920661022572 + mo_energy = [-7.11043096e-01 6.42920661e-02 2.72745642e-01 6.83264437e-01 + 6.93328555e-01 8.17032788e-01 1.90979334e+00 1.93732486e+00 + 2.07383649e+00 3.38846173e+00 3.40899152e+00 3.41941645e+00 + 4.28633134e+00 4.33687540e+00 4.83376301e+00 8.16061841e+00 + 8.20034186e+00 8.22042685e+00 8.94825609e+00 9.01796182e+00 + 1.00668165e+01 1.00941943e+01 1.01126963e+01 1.01220252e+01 + 1.08651641e+01 1.82144289e+01 1.82723725e+01 1.83015583e+01 + 1.84230470e+01 1.85022102e+01 2.42975741e+01 2.72565238e+01 + 2.73027438e+01 2.73338051e+01 2.73494111e+01 3.86520204e+01 + 3.87273110e+01 4.14920924e+01 4.15559227e+01 4.15880379e+01 + 5.46753395e+01 9.19283613e+01 9.19856132e+01 1.21087661e+02 + 2.24949833e+02 2.24986464e+02 2.25867210e+02 2.25902307e+02 + 2.25919879e+02 2.61081657e+02 5.46493473e+02 5.46513940e+02 + 5.52564496e+02 7.46812892e+02 7.46828906e+02 7.46836917e+02 + 1.17536623e+03 1.36203851e+03 1.36204808e+03 2.58201444e+03] +alpha-B2u nocc = 1 HOMO = -0.71104309604343 LUMO = 0.0642920661021259 + mo_energy = [-7.11043096e-01 6.42920661e-02 2.72745642e-01 6.83264437e-01 + 6.93328555e-01 8.17032788e-01 1.90979334e+00 1.93732486e+00 + 2.07383649e+00 3.38846173e+00 3.40899152e+00 3.41941645e+00 + 4.28633134e+00 4.33687540e+00 4.83376301e+00 8.16061841e+00 + 8.20034186e+00 8.22042685e+00 8.94825609e+00 9.01796182e+00 + 1.00668165e+01 1.00941943e+01 1.01126963e+01 1.01220252e+01 + 1.08651641e+01 1.82144289e+01 1.82723725e+01 1.83015583e+01 + 1.84230470e+01 1.85022102e+01 2.42975741e+01 2.72565238e+01 + 2.73027438e+01 2.73338051e+01 2.73494111e+01 3.86520204e+01 + 3.87273110e+01 4.14920924e+01 4.15559227e+01 4.15880379e+01 + 5.46753395e+01 9.19283613e+01 9.19856132e+01 1.21087661e+02 + 2.24949833e+02 2.24986464e+02 2.25867210e+02 2.25902307e+02 + 2.25919879e+02 2.61081657e+02 5.46493473e+02 5.46513940e+02 + 5.52564496e+02 7.46812892e+02 7.46828906e+02 7.46836917e+02 + 1.17536623e+03 1.36203851e+03 1.36204808e+03 2.58201444e+03] +alpha-B3u nocc = 1 HOMO = -0.61115512091368 LUMO = 0.0671321237324431 + mo_energy = [-6.11155121e-01 6.71321237e-02 2.84745145e-01 6.89577825e-01 + 6.94600658e-01 8.45595875e-01 1.92736437e+00 1.94082837e+00 + 2.12171158e+00 3.39995839e+00 3.41549419e+00 3.42072736e+00 + 4.31815550e+00 4.34315221e+00 4.89854148e+00 8.18289090e+00 + 8.21287708e+00 8.22294827e+00 8.99185389e+00 9.02667174e+00 + 1.00815914e+01 1.01045764e+01 1.01185207e+01 1.01231951e+01 + 1.09401684e+01 1.82469616e+01 1.82905949e+01 1.83052179e+01 + 1.84724777e+01 1.85121355e+01 2.43722311e+01 2.72815047e+01 + 2.73201911e+01 2.73435529e+01 2.73513654e+01 3.86990262e+01 + 3.87367532e+01 4.15279319e+01 4.15759789e+01 4.15920619e+01 + 5.47391303e+01 9.19641209e+01 9.19927834e+01 1.21135991e+02 + 2.24972720e+02 2.24991048e+02 2.25886945e+02 2.25913288e+02 + 2.25922077e+02 2.61114943e+02 5.46506267e+02 5.46516496e+02 + 5.52585444e+02 7.46821899e+02 7.46833912e+02 7.46837918e+02 + 1.17537808e+03 1.36204449e+03 1.36204927e+03 2.58202009e+03] +beta-Ag nocc = 2 HOMO = -1.07557293020741 LUMO = 0.0992407135968321 + mo_energy = [-2.06291388e+01 -1.07557293e+00 9.92407136e-02 3.10447096e-01 + 3.14176362e-01 5.31917086e-01 9.43092181e-01 9.47471997e-01 + 1.70211797e+00 1.71493417e+00 1.71922619e+00 1.77018020e+00 + 2.18418198e+00 2.19770232e+00 4.42072052e+00 4.44488105e+00 + 4.45282184e+00 4.67432563e+00 4.67882482e+00 4.95909418e+00 + 7.12523573e+00 7.14851840e+00 7.16260034e+00 7.16731339e+00 + 9.80650653e+00 9.82377930e+00 9.83930447e+00 9.87667289e+00 + 9.89018701e+00 1.28480143e+01 1.67369069e+01 1.67736314e+01 + 1.67958308e+01 1.68032584e+01 2.07132659e+01 2.07510141e+01 + 2.11175501e+01 2.11651917e+01 2.11813486e+01 3.10002160e+01 + 3.89812829e+01 3.90272245e+01 3.90549365e+01 3.90641984e+01 + 4.43660339e+01 4.44119036e+01 4.62843491e+01 4.63346599e+01 + 4.63515237e+01 6.89168391e+01 9.72885734e+01 9.73305985e+01 + 1.29066206e+02 1.29104970e+02 1.29117916e+02 1.43027916e+02 + 2.12324196e+02 2.12356577e+02 2.85508241e+02 3.57332628e+02 + 3.57356500e+02 3.57364464e+02 4.55987279e+02 4.56009142e+02 + 5.29600152e+02 5.29619697e+02 5.29631431e+02 5.29635343e+02 + 5.60818987e+02 9.78977310e+02 9.78990299e+02 9.88275976e+02 + 9.88287590e+02 9.88291463e+02 1.10747693e+03 2.17457264e+03 + 2.17457902e+03 2.25841030e+03 6.79183532e+03] +beta-B1g nocc = 0 + mo_energy = [3.13144743e-01 9.43752569e-01 1.70957914e+00 1.71815282e+00 + 2.18678736e+00 4.43485607e+00 4.45084491e+00 4.67580072e+00 + 7.13801255e+00 7.15672249e+00 7.16613423e+00 9.81945596e+00 + 9.86063798e+00 9.88674018e+00 1.67570631e+01 1.67865659e+01 + 1.68014002e+01 2.07414630e+01 2.11452044e+01 2.11772940e+01 + 3.90065130e+01 3.90433764e+01 3.90618818e+01 4.44003232e+01 + 4.63136467e+01 4.63473033e+01 9.73200374e+01 1.29088805e+02 + 1.29114679e+02 2.12348462e+02 3.57346549e+02 3.57362473e+02 + 4.56003669e+02 5.29610900e+02 5.29626541e+02 5.29634365e+02 + 9.78987049e+02 9.88282749e+02 9.88290495e+02 2.17457743e+03] +beta-B2g nocc = 0 + mo_energy = [3.13144743e-01 9.43752569e-01 1.70957914e+00 1.71815282e+00 + 2.18678736e+00 4.43485607e+00 4.45084491e+00 4.67580072e+00 + 7.13801255e+00 7.15672249e+00 7.16613423e+00 9.81945596e+00 + 9.86063798e+00 9.88674018e+00 1.67570631e+01 1.67865659e+01 + 1.68014002e+01 2.07414630e+01 2.11452044e+01 2.11772940e+01 + 3.90065130e+01 3.90433764e+01 3.90618818e+01 4.44003232e+01 + 4.63136467e+01 4.63473033e+01 9.73200374e+01 1.29088805e+02 + 1.29114679e+02 2.12348462e+02 3.57346549e+02 3.57362473e+02 + 4.56003669e+02 5.29610900e+02 5.29626541e+02 5.29634365e+02 + 9.78987049e+02 9.88282749e+02 9.88290495e+02 2.17457743e+03] +beta-B3g nocc = 0 + mo_energy = [3.10447096e-01 9.47471997e-01 1.70211797e+00 1.71493417e+00 + 2.19770232e+00 4.42072052e+00 4.44488105e+00 4.67882482e+00 + 7.12523573e+00 7.14851840e+00 7.16260034e+00 9.80650653e+00 + 9.83930447e+00 9.87667289e+00 1.67369069e+01 1.67736314e+01 + 1.67958308e+01 2.07132659e+01 2.11175501e+01 2.11651917e+01 + 3.89812829e+01 3.90272245e+01 3.90549365e+01 4.43660339e+01 + 4.62843491e+01 4.63346599e+01 9.72885734e+01 1.29066206e+02 + 1.29104970e+02 2.12324196e+02 3.57332628e+02 3.57356500e+02 + 4.55987279e+02 5.29600152e+02 5.29619697e+02 5.29631431e+02 + 9.78977310e+02 9.88275976e+02 9.88287590e+02 2.17457264e+03] +beta-Au nocc = 0 + mo_energy = [6.91285705e-01 1.94278334e+00 3.40601571e+00 3.41881131e+00 + 4.35893029e+00 8.20408080e+00 8.22664382e+00 9.05031306e+00 + 1.00919405e+01 1.01118121e+01 1.01238320e+01 1.82847189e+01 + 1.83169636e+01 1.85302874e+01 2.73072177e+01 2.73395494e+01 + 2.73590535e+01 3.87433478e+01 4.15687574e+01 4.16054613e+01 + 9.19892401e+01 2.24983393e+02 2.25901803e+02 2.25924259e+02 + 5.46510197e+02 7.46825508e+02 7.46836603e+02 1.36204578e+03] +beta-B1u nocc = 0 + mo_energy = [4.61680498e-02 1.09582983e-01 3.37147777e-01 6.86458427e-01 + 6.94164959e-01 9.10241682e-01 1.93398083e+00 1.94788653e+00 + 2.17997312e+00 3.39648346e+00 3.41346779e+00 3.42202570e+00 + 4.34574796e+00 4.36663170e+00 4.93499388e+00 8.18723611e+00 + 8.21722824e+00 8.23230296e+00 9.03023964e+00 9.06225702e+00 + 1.00791296e+01 1.01028452e+01 1.01188148e+01 1.01268486e+01 + 1.09497756e+01 1.82606533e+01 1.83035064e+01 1.83250530e+01 + 1.85024615e+01 1.85469897e+01 2.43587110e+01 2.72863185e+01 + 2.73249732e+01 2.73509172e+01 2.73639419e+01 3.87121087e+01 + 3.87621388e+01 4.15413486e+01 4.15901459e+01 4.16146657e+01 + 5.47124406e+01 9.19621697e+01 9.20055106e+01 1.21107099e+02 + 2.24964095e+02 2.24994983e+02 2.25884980e+02 2.25914899e+02 + 2.25929877e+02 2.61090931e+02 5.46498663e+02 5.46517114e+02 + 5.52568652e+02 7.46817189e+02 7.46831979e+02 7.46839378e+02 + 1.17536800e+03 1.36204018e+03 1.36204915e+03 2.58201515e+03] +beta-B2u nocc = 0 + mo_energy = [4.61680498e-02 1.09582983e-01 3.37147777e-01 6.86458427e-01 + 6.94164959e-01 9.10241682e-01 1.93398083e+00 1.94788653e+00 + 2.17997312e+00 3.39648346e+00 3.41346779e+00 3.42202570e+00 + 4.34574796e+00 4.36663170e+00 4.93499388e+00 8.18723611e+00 + 8.21722824e+00 8.23230296e+00 9.03023964e+00 9.06225702e+00 + 1.00791296e+01 1.01028452e+01 1.01188148e+01 1.01268486e+01 + 1.09497756e+01 1.82606533e+01 1.83035064e+01 1.83250530e+01 + 1.85024615e+01 1.85469897e+01 2.43587110e+01 2.72863185e+01 + 2.73249732e+01 2.73509172e+01 2.73639419e+01 3.87121087e+01 + 3.87621388e+01 4.15413486e+01 4.15901459e+01 4.16146657e+01 + 5.47124406e+01 9.19621697e+01 9.20055106e+01 1.21107099e+02 + 2.24964095e+02 2.24994983e+02 2.25884980e+02 2.25914899e+02 + 2.25929877e+02 2.61090931e+02 5.46498663e+02 5.46517114e+02 + 5.52568652e+02 7.46817189e+02 7.46831979e+02 7.46839378e+02 + 1.17536800e+03 1.36204018e+03 1.36204915e+03 2.58201515e+03] +beta-B3u nocc = 1 HOMO = -0.522021330183835 LUMO = 0.0678636554012866 + mo_energy = [-5.22021330e-01 6.78636554e-02 2.90772273e-01 6.91285705e-01 + 6.95122939e-01 8.61710680e-01 1.94278334e+00 1.94955410e+00 + 2.14617182e+00 3.40601571e+00 3.41881131e+00 3.42309854e+00 + 4.35893029e+00 4.36916819e+00 4.92762798e+00 8.20408080e+00 + 8.22664382e+00 8.23419096e+00 9.05031306e+00 9.06622294e+00 + 1.00919405e+01 1.01118121e+01 1.01238320e+01 1.01278552e+01 + 1.09694602e+01 1.82847189e+01 1.83169636e+01 1.83277519e+01 + 1.85302874e+01 1.85525582e+01 2.43964837e+01 2.73072177e+01 + 2.73395494e+01 2.73590535e+01 2.73655725e+01 3.87433478e+01 + 3.87684104e+01 4.15687574e+01 4.16054613e+01 4.16177364e+01 + 5.47553293e+01 9.19892401e+01 9.20109387e+01 1.21145104e+02 + 2.24983393e+02 2.24998848e+02 2.25901803e+02 2.25924259e+02 + 2.25931751e+02 2.61119551e+02 5.46510197e+02 5.46519419e+02 + 5.52587632e+02 7.46825508e+02 7.46836603e+02 7.46840303e+02 + 1.17537909e+03 1.36204578e+03 1.36205027e+03 2.58202055e+03] +multiplicity = 2.0092522 2S+1 = 3.0061618 +E1 = -103.25201036306146 Ecoul = 28.433033382647437 +cycle= 6 E= -74.818976980414 delta_E= -7.62e-06 |g|= 0.000438 |ddm|= 0.00511 + CPU time for cycle= 6 32.30 sec, wall time 8.11 sec +diis-norm(errvec)=0.000619435 +diis-c [-1.21714962e-07 6.46812168e-04 1.13553563e-05 -3.61773526e-02 + 1.88286016e-01 -5.86383904e-01 1.43361707e+00] +alpha HOMO (B3u) = -0.611558536380783 LUMO (B1u) = 0.0642913215375756 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41829944952825 LUMO = 0.0931589809608564 + mo_energy = [-2.07075143e+01 -1.41829945e+00 9.31589810e-02 3.05018955e-01 + 3.13361760e-01 5.04320977e-01 9.00854457e-01 9.28477916e-01 + 1.69627653e+00 1.71243218e+00 1.71409070e+00 1.71795665e+00 + 2.08902454e+00 2.14072900e+00 4.39350370e+00 4.43008729e+00 + 4.44251123e+00 4.54819289e+00 4.61688459e+00 4.88858671e+00 + 7.11207781e+00 7.13990661e+00 7.15681230e+00 7.16248319e+00 + 9.69305936e+00 9.77114725e+00 9.78566695e+00 9.84389187e+00 + 9.86408988e+00 1.27870887e+01 1.67068228e+01 1.67525047e+01 + 1.67801860e+01 1.67894593e+01 2.06298148e+01 2.07097052e+01 + 2.10536040e+01 2.11247630e+01 2.11488969e+01 3.09588279e+01 + 3.89403910e+01 3.89973758e+01 3.90317738e+01 3.90432746e+01 + 4.43133902e+01 4.43848107e+01 4.62314553e+01 4.63003351e+01 + 4.63234381e+01 6.88922965e+01 9.72602479e+01 9.73155103e+01 + 1.29038719e+02 1.29086871e+02 1.29102954e+02 1.43014346e+02 + 2.12310782e+02 2.12349184e+02 2.85501144e+02 3.57322990e+02 + 3.57350077e+02 3.57359115e+02 4.55981392e+02 4.56005769e+02 + 5.29592959e+02 5.29614279e+02 5.29627078e+02 5.29631346e+02 + 5.60815452e+02 9.78974871e+02 9.78988825e+02 9.88273189e+02 + 9.88285677e+02 9.88289843e+02 1.10747524e+03 2.17457170e+03 + 2.17457841e+03 2.25840953e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11213092e-01 9.21193544e-01 1.70563276e+00 1.71656351e+00 + 2.12709252e+00 4.41474177e+00 4.43939272e+00 4.59913318e+00 + 7.12733072e+00 7.14974889e+00 7.16106378e+00 9.75114964e+00 + 9.81937158e+00 9.85894999e+00 1.67318784e+01 1.67686269e+01 + 1.67871388e+01 2.06893478e+01 2.10949161e+01 2.11428386e+01 + 3.89716795e+01 3.90174223e+01 3.90403978e+01 4.43667402e+01 + 4.62715585e+01 4.63176554e+01 9.73016176e+01 1.29066790e+02 + 1.29098932e+02 2.12339559e+02 3.57338787e+02 3.57356855e+02 + 4.55999666e+02 5.29604683e+02 5.29621744e+02 5.29630279e+02 + 9.78985333e+02 9.88280472e+02 9.88288801e+02 2.17457673e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11213092e-01 9.21193544e-01 1.70563276e+00 1.71656351e+00 + 2.12709252e+00 4.41474177e+00 4.43939272e+00 4.59913318e+00 + 7.12733072e+00 7.14974889e+00 7.16106378e+00 9.75114964e+00 + 9.81937158e+00 9.85894999e+00 1.67318784e+01 1.67686269e+01 + 1.67871388e+01 2.06893478e+01 2.10949161e+01 2.11428386e+01 + 3.89716795e+01 3.90174223e+01 3.90403978e+01 4.43667402e+01 + 4.62715585e+01 4.63176554e+01 9.73016176e+01 1.29066790e+02 + 1.29098932e+02 2.12339559e+02 3.57338787e+02 3.57356855e+02 + 4.55999666e+02 5.29604683e+02 5.29621744e+02 5.29630279e+02 + 9.78985333e+02 9.88280472e+02 9.88288801e+02 2.17457673e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05018955e-01 9.00854457e-01 1.69627653e+00 1.71243218e+00 + 2.08902454e+00 4.39350370e+00 4.43008729e+00 4.54819289e+00 + 7.11207781e+00 7.13990661e+00 7.15681230e+00 9.69305936e+00 + 9.78566695e+00 9.84389187e+00 1.67068228e+01 1.67525047e+01 + 1.67801860e+01 2.06298148e+01 2.10536040e+01 2.11247630e+01 + 3.89403910e+01 3.89973758e+01 3.90317738e+01 4.43133902e+01 + 4.62314553e+01 4.63003351e+01 9.72602479e+01 1.29038719e+02 + 1.29086871e+02 2.12310782e+02 3.57322990e+02 3.57350077e+02 + 4.55981392e+02 5.29592959e+02 5.29614279e+02 5.29627078e+02 + 9.78974871e+02 9.88273189e+02 9.88285677e+02 2.17457170e+03] +alpha-Au nocc = 0 + mo_energy = [6.89579768e-01 1.92735969e+00 3.39994832e+00 3.41548453e+00 + 4.31811770e+00 8.18286097e+00 8.21283744e+00 8.99177862e+00 + 1.00815686e+01 1.01045483e+01 1.01184875e+01 1.82468980e+01 + 1.82905130e+01 1.84723730e+01 2.72814473e+01 2.73201216e+01 + 2.73434738e+01 3.86988989e+01 4.15278269e+01 4.15758568e+01 + 9.19639847e+01 2.24972599e+02 2.25886810e+02 2.25913150e+02 + 5.46506176e+02 7.46821800e+02 7.46833815e+02 1.36204443e+03] +alpha-B1u nocc = 1 HOMO = -0.711089608244107 LUMO = 0.0642913215375756 + mo_energy = [-7.11089608e-01 6.42913215e-02 2.72741929e-01 6.83260203e-01 + 6.93333147e-01 8.17022923e-01 1.90978072e+00 1.93732129e+00 + 2.07381142e+00 3.38844942e+00 3.40898207e+00 3.41940640e+00 + 4.28630276e+00 4.33682830e+00 4.83371101e+00 8.16059202e+00 + 8.20030699e+00 8.22038381e+00 8.94820592e+00 9.01786779e+00 + 1.00667952e+01 1.00941690e+01 1.01126654e+01 1.01219905e+01 + 1.08650857e+01 1.82143753e+01 1.82722990e+01 1.83014708e+01 + 1.84229703e+01 1.85020857e+01 2.42974737e+01 2.72564719e+01 + 2.73026804e+01 2.73337302e+01 2.73493293e+01 3.86519140e+01 + 3.87271695e+01 4.14919980e+01 4.15558082e+01 4.15879109e+01 + 5.46752271e+01 9.19282349e+01 9.19854702e+01 1.21087550e+02 + 2.24949714e+02 2.24986341e+02 2.25867077e+02 2.25902171e+02 + 2.25919741e+02 2.61081559e+02 5.46493381e+02 5.46513848e+02 + 5.52564419e+02 7.46812793e+02 7.46828808e+02 7.46836819e+02 + 1.17536617e+03 1.36203846e+03 1.36204802e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711089608243892 LUMO = 0.0642913215378895 + mo_energy = [-7.11089608e-01 6.42913215e-02 2.72741929e-01 6.83260203e-01 + 6.93333147e-01 8.17022923e-01 1.90978072e+00 1.93732129e+00 + 2.07381142e+00 3.38844942e+00 3.40898207e+00 3.41940640e+00 + 4.28630276e+00 4.33682830e+00 4.83371101e+00 8.16059202e+00 + 8.20030699e+00 8.22038381e+00 8.94820592e+00 9.01786779e+00 + 1.00667952e+01 1.00941690e+01 1.01126654e+01 1.01219905e+01 + 1.08650857e+01 1.82143753e+01 1.82722990e+01 1.83014708e+01 + 1.84229703e+01 1.85020857e+01 2.42974737e+01 2.72564719e+01 + 2.73026804e+01 2.73337302e+01 2.73493293e+01 3.86519140e+01 + 3.87271695e+01 4.14919980e+01 4.15558082e+01 4.15879109e+01 + 5.46752271e+01 9.19282349e+01 9.19854702e+01 1.21087550e+02 + 2.24949714e+02 2.24986341e+02 2.25867077e+02 2.25902171e+02 + 2.25919741e+02 2.61081559e+02 5.46493381e+02 5.46513848e+02 + 5.52564419e+02 7.46812793e+02 7.46828808e+02 7.46836819e+02 + 1.17536617e+03 1.36203846e+03 1.36204802e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611558536380783 LUMO = 0.0671287177181472 + mo_energy = [-6.11558536e-01 6.71287177e-02 2.84715121e-01 6.89579768e-01 + 6.94605990e-01 8.45517810e-01 1.92735969e+00 1.94082449e+00 + 2.12159136e+00 3.39994832e+00 3.41548453e+00 3.42071713e+00 + 4.31811770e+00 4.34310123e+00 4.89839327e+00 8.18286097e+00 + 8.21283744e+00 8.22290400e+00 8.99177862e+00 9.02657079e+00 + 1.00815686e+01 1.01045483e+01 1.01184875e+01 1.01231598e+01 + 1.09400113e+01 1.82468980e+01 1.82905130e+01 1.83051284e+01 + 1.84723730e+01 1.85120039e+01 2.43720773e+01 2.72814473e+01 + 2.73201216e+01 2.73434738e+01 2.73512827e+01 3.86988989e+01 + 3.87366066e+01 4.15278269e+01 4.15758568e+01 4.15919331e+01 + 5.47389892e+01 9.19639847e+01 9.19926380e+01 1.21135868e+02 + 2.24972599e+02 2.24990924e+02 2.25886810e+02 2.25913150e+02 + 2.25921938e+02 2.61114842e+02 5.46506176e+02 5.46516405e+02 + 5.52585367e+02 7.46821800e+02 7.46833815e+02 7.46837821e+02 + 1.17537803e+03 1.36204443e+03 1.36204922e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07557373391193 LUMO = 0.0992248783129312 + mo_energy = [-2.06292387e+01 -1.07557373e+00 9.92248783e-02 3.10441967e-01 + 3.14150900e-01 5.31889766e-01 9.43043573e-01 9.47454742e-01 + 1.70210796e+00 1.71491128e+00 1.71919928e+00 1.77015541e+00 + 2.18417500e+00 2.19767184e+00 4.42069754e+00 4.44484432e+00 + 4.45278202e+00 4.67434113e+00 4.67878040e+00 4.95905467e+00 + 7.12521510e+00 7.14848666e+00 7.16256110e+00 7.16727150e+00 + 9.80644419e+00 9.82377482e+00 9.83926285e+00 9.87662969e+00 + 9.89014233e+00 1.28479526e+01 1.67368667e+01 1.67735856e+01 + 1.67957800e+01 1.68032055e+01 2.07131789e+01 2.07509706e+01 + 2.11174777e+01 2.11651337e+01 2.11812943e+01 3.10001277e+01 + 3.89812019e+01 3.90271495e+01 3.90548630e+01 3.90641252e+01 + 4.43659262e+01 4.44118261e+01 4.62842408e+01 4.63345721e+01 + 4.63514419e+01 6.89167344e+01 9.72884553e+01 9.73304996e+01 + 1.29066075e+02 1.29104855e+02 1.29117807e+02 1.43027808e+02 + 2.12324083e+02 2.12356475e+02 2.85508140e+02 3.57332512e+02 + 3.57356391e+02 3.57364358e+02 4.55987183e+02 4.56009053e+02 + 5.29600031e+02 5.29619581e+02 5.29631318e+02 5.29635232e+02 + 5.60818903e+02 9.78977240e+02 9.78990233e+02 9.88275896e+02 + 9.88287513e+02 9.88291388e+02 1.10747686e+03 2.17457260e+03 + 2.17457899e+03 2.25841026e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13123350e-01 9.43705409e-01 1.70956153e+00 1.71812689e+00 + 2.18676798e+00 4.43482457e+00 4.45080573e+00 4.67579700e+00 + 7.13798602e+00 7.15668645e+00 7.16609301e+00 9.81943717e+00 + 9.86059640e+00 9.88669582e+00 1.67570203e+01 1.67865174e+01 + 1.68013479e+01 2.07414094e+01 2.11451410e+01 2.11772389e+01 + 3.90064358e+01 3.90433025e+01 3.90618085e+01 4.44002389e+01 + 4.63135509e+01 4.63472200e+01 9.73199343e+01 1.29088683e+02 + 1.29114568e+02 2.12348357e+02 3.57346438e+02 3.57362366e+02 + 4.56003578e+02 5.29610782e+02 5.29626427e+02 5.29634253e+02 + 9.78986982e+02 9.88282672e+02 9.88290419e+02 2.17457739e+03] +beta-B2g nocc = 0 + mo_energy = [3.13123350e-01 9.43705409e-01 1.70956153e+00 1.71812689e+00 + 2.18676798e+00 4.43482457e+00 4.45080573e+00 4.67579700e+00 + 7.13798602e+00 7.15668645e+00 7.16609301e+00 9.81943717e+00 + 9.86059640e+00 9.88669582e+00 1.67570203e+01 1.67865174e+01 + 1.68013479e+01 2.07414094e+01 2.11451410e+01 2.11772389e+01 + 3.90064358e+01 3.90433025e+01 3.90618085e+01 4.44002389e+01 + 4.63135509e+01 4.63472200e+01 9.73199343e+01 1.29088683e+02 + 1.29114568e+02 2.12348357e+02 3.57346438e+02 3.57362366e+02 + 4.56003578e+02 5.29610782e+02 5.29626427e+02 5.29634253e+02 + 9.78986982e+02 9.88282672e+02 9.88290419e+02 2.17457739e+03] +beta-B3g nocc = 0 + mo_energy = [3.10441967e-01 9.47454742e-01 1.70210796e+00 1.71491128e+00 + 2.19767184e+00 4.42069754e+00 4.44484432e+00 4.67878040e+00 + 7.12521510e+00 7.14848666e+00 7.16256110e+00 9.80644419e+00 + 9.83926285e+00 9.87662969e+00 1.67368667e+01 1.67735856e+01 + 1.67957800e+01 2.07131789e+01 2.11174777e+01 2.11651337e+01 + 3.89812019e+01 3.90271495e+01 3.90548630e+01 4.43659262e+01 + 4.62842408e+01 4.63345721e+01 9.72884553e+01 1.29066075e+02 + 1.29104855e+02 2.12324083e+02 3.57332512e+02 3.57356391e+02 + 4.55987183e+02 5.29600031e+02 5.29619581e+02 5.29631318e+02 + 9.78977240e+02 9.88275896e+02 9.88287513e+02 2.17457260e+03] +beta-Au nocc = 0 + mo_energy = [6.91272342e-01 1.94275209e+00 3.40599518e+00 3.41878183e+00 + 4.35889676e+00 8.20404736e+00 8.22660230e+00 9.05027524e+00 + 1.00919136e+01 1.01117766e+01 1.01237907e+01 1.82846662e+01 + 1.83169108e+01 1.85302293e+01 2.73071643e+01 2.73394925e+01 + 2.73589932e+01 3.87432605e+01 4.15686692e+01 4.16053817e+01 + 9.19891290e+01 2.24983281e+02 2.25901676e+02 2.25924140e+02 + 5.46510106e+02 7.46825410e+02 7.46836508e+02 1.36204573e+03] +beta-B1u nocc = 0 + mo_energy = [4.61542544e-02 1.09556342e-01 3.37130523e-01 6.86452712e-01 + 6.94147497e-01 9.10217589e-01 1.93396391e+00 1.94784956e+00 + 2.17993783e+00 3.39646952e+00 3.41344206e+00 3.42199396e+00 + 4.34571735e+00 4.36659946e+00 4.93494575e+00 8.18720824e+00 + 8.21719016e+00 8.23225932e+00 9.03019021e+00 9.06222688e+00 + 1.00791073e+01 1.01028138e+01 1.01187759e+01 1.01268057e+01 + 1.09497110e+01 1.82605995e+01 1.83034539e+01 1.83249998e+01 + 1.85023850e+01 1.85469417e+01 2.43586233e+01 2.72862660e+01 + 2.73249182e+01 2.73508584e+01 2.73638806e+01 3.87120030e+01 + 3.87620613e+01 4.15412524e+01 4.15900630e+01 4.16145879e+01 + 5.47123332e+01 9.19620452e+01 9.20054069e+01 1.21106987e+02 + 2.24963976e+02 2.24994875e+02 2.25884847e+02 2.25914777e+02 + 2.25929761e+02 2.61090828e+02 5.46498568e+02 5.46517025e+02 + 5.52568568e+02 7.46817089e+02 7.46831883e+02 7.46839284e+02 + 1.17536794e+03 1.36204012e+03 1.36204909e+03 2.58201512e+03] +beta-B2u nocc = 0 + mo_energy = [4.61542544e-02 1.09556342e-01 3.37130523e-01 6.86452712e-01 + 6.94147497e-01 9.10217589e-01 1.93396391e+00 1.94784956e+00 + 2.17993783e+00 3.39646952e+00 3.41344206e+00 3.42199396e+00 + 4.34571735e+00 4.36659946e+00 4.93494575e+00 8.18720824e+00 + 8.21719016e+00 8.23225932e+00 9.03019021e+00 9.06222688e+00 + 1.00791073e+01 1.01028138e+01 1.01187759e+01 1.01268057e+01 + 1.09497110e+01 1.82605995e+01 1.83034539e+01 1.83249998e+01 + 1.85023850e+01 1.85469417e+01 2.43586233e+01 2.72862660e+01 + 2.73249182e+01 2.73508584e+01 2.73638806e+01 3.87120030e+01 + 3.87620613e+01 4.15412524e+01 4.15900630e+01 4.16145879e+01 + 5.47123332e+01 9.19620452e+01 9.20054069e+01 1.21106987e+02 + 2.24963976e+02 2.24994875e+02 2.25884847e+02 2.25914777e+02 + 2.25929761e+02 2.61090828e+02 5.46498568e+02 5.46517025e+02 + 5.52568568e+02 7.46817089e+02 7.46831883e+02 7.46839284e+02 + 1.17536794e+03 1.36204012e+03 1.36204909e+03 2.58201512e+03] +beta-B3u nocc = 1 HOMO = -0.521726821523584 LUMO = 0.0678671461359275 + mo_energy = [-5.21726822e-01 6.78671461e-02 2.90794480e-01 6.91272342e-01 + 6.95104217e-01 8.61755669e-01 1.94275209e+00 1.94951583e+00 + 2.14621655e+00 3.40599518e+00 3.41878183e+00 3.42306605e+00 + 4.35889676e+00 4.36913708e+00 4.92764997e+00 8.20404736e+00 + 8.22660230e+00 8.23414661e+00 9.05027524e+00 9.06619563e+00 + 1.00919136e+01 1.01117766e+01 1.01237907e+01 1.01278117e+01 + 1.09694492e+01 1.82846662e+01 1.83169108e+01 1.83276986e+01 + 1.85302293e+01 1.85525135e+01 2.43964348e+01 2.73071643e+01 + 2.73394925e+01 2.73589932e+01 2.73655108e+01 3.87432605e+01 + 3.87683360e+01 4.15686692e+01 4.16053817e+01 4.16176592e+01 + 5.47552479e+01 9.19891290e+01 9.20108375e+01 1.21145007e+02 + 2.24983281e+02 2.24998742e+02 2.25901676e+02 2.25924140e+02 + 2.25931634e+02 2.61119457e+02 5.46510106e+02 5.46519331e+02 + 5.52587554e+02 7.46825410e+02 7.46836508e+02 7.46840209e+02 + 1.17537903e+03 1.36204573e+03 1.36205021e+03 2.58202051e+03] +multiplicity = 2.009357 2S+1 = 3.0062315 +E1 = -103.2520135200455 Ecoul = 28.43303625942559 +cycle= 7 E= -74.8189772606199 delta_E= -2.8e-07 |g|= 9.05e-05 |ddm|= 0.000811 + CPU time for cycle= 7 32.24 sec, wall time 8.10 sec +diis-norm(errvec)=0.000127969 +diis-c [-2.54043514e-09 -6.69962033e-06 -4.55547647e-04 6.20081390e-03 + -3.50966793e-02 1.35875178e-01 -5.30585524e-01 1.42406846e+00] +alpha HOMO (B3u) = -0.611618728790639 LUMO (B1u) = 0.0642919980234558 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828944107069 LUMO = 0.0931625315540762 + mo_energy = [-2.07074948e+01 -1.41828944e+00 9.31625316e-02 3.05020617e-01 + 3.13365862e-01 5.04327749e-01 9.00855886e-01 9.28488881e-01 + 1.69628115e+00 1.71243560e+00 1.71409873e+00 1.71795977e+00 + 2.08903024e+00 2.14073283e+00 4.39351099e+00 4.43009465e+00 + 4.44251894e+00 4.54820663e+00 4.61688624e+00 4.88859880e+00 + 7.11208708e+00 7.13991410e+00 7.15681923e+00 7.16249001e+00 + 9.69307561e+00 9.77115532e+00 9.78567657e+00 9.84390348e+00 + 9.86410269e+00 1.27871050e+01 1.67068324e+01 1.67525164e+01 + 1.67801997e+01 1.67894738e+01 2.06298311e+01 2.07097228e+01 + 2.10536149e+01 2.11247803e+01 2.11489168e+01 3.09588479e+01 + 3.89403993e+01 3.89973927e+01 3.90317963e+01 3.90432991e+01 + 4.43134071e+01 4.43848364e+01 4.62314676e+01 4.63003589e+01 + 4.63234658e+01 6.88923187e+01 9.72602657e+01 9.73155397e+01 + 1.29038735e+02 1.29086900e+02 1.29102987e+02 1.43014368e+02 + 2.12310799e+02 2.12349212e+02 2.85501164e+02 3.57323007e+02 + 3.57350103e+02 3.57359143e+02 4.55981407e+02 4.56005792e+02 + 5.29592976e+02 5.29614303e+02 5.29627106e+02 5.29631375e+02 + 5.60815469e+02 9.78974883e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216770e-01 9.21202241e-01 1.70563663e+00 1.71656669e+00 + 2.12709656e+00 4.41474890e+00 4.43940033e+00 4.59913769e+00 + 7.12733887e+00 7.14975601e+00 7.16107062e+00 9.75115936e+00 + 9.81938208e+00 9.85896247e+00 1.67318890e+01 1.67686398e+01 + 1.67871531e+01 2.06893647e+01 2.10949304e+01 2.11428578e+01 + 3.89716925e+01 3.90174425e+01 3.90404218e+01 4.43667636e+01 + 4.62715774e+01 4.63176821e+01 9.73016440e+01 1.29066814e+02 + 1.29098963e+02 2.12339585e+02 3.57338809e+02 3.57356882e+02 + 4.55999687e+02 5.29604704e+02 5.29621771e+02 5.29630308e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216770e-01 9.21202241e-01 1.70563663e+00 1.71656669e+00 + 2.12709656e+00 4.41474890e+00 4.43940033e+00 4.59913769e+00 + 7.12733887e+00 7.14975601e+00 7.16107062e+00 9.75115936e+00 + 9.81938208e+00 9.85896247e+00 1.67318890e+01 1.67686398e+01 + 1.67871531e+01 2.06893647e+01 2.10949304e+01 2.11428578e+01 + 3.89716925e+01 3.90174425e+01 3.90404218e+01 4.43667636e+01 + 4.62715774e+01 4.63176821e+01 9.73016440e+01 1.29066814e+02 + 1.29098963e+02 2.12339585e+02 3.57338809e+02 3.57356882e+02 + 4.55999687e+02 5.29604704e+02 5.29621771e+02 5.29630308e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020617e-01 9.00855886e-01 1.69628115e+00 1.71243560e+00 + 2.08903024e+00 4.39351099e+00 4.43009465e+00 4.54820663e+00 + 7.11208708e+00 7.13991410e+00 7.15681923e+00 9.69307561e+00 + 9.78567657e+00 9.84390348e+00 1.67068324e+01 1.67525164e+01 + 1.67801997e+01 2.06298311e+01 2.10536149e+01 2.11247803e+01 + 3.89403993e+01 3.89973927e+01 3.90317963e+01 4.43134071e+01 + 4.62314676e+01 4.63003589e+01 9.72602657e+01 1.29038735e+02 + 1.29086900e+02 2.12310799e+02 3.57323007e+02 3.57350103e+02 + 4.55981407e+02 5.29592976e+02 5.29614303e+02 5.29627106e+02 + 9.78974883e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582150e-01 1.92736527e+00 3.39995385e+00 3.41548882e+00 + 4.31812517e+00 8.18286984e+00 8.21284674e+00 8.99178965e+00 + 1.00815776e+01 1.01045563e+01 1.01184951e+01 1.82469098e+01 + 1.82905287e+01 1.84723885e+01 2.72814583e+01 2.73201366e+01 + 2.73434914e+01 3.86989194e+01 4.15278426e+01 4.15758804e+01 + 9.19640091e+01 2.24972622e+02 2.25886832e+02 2.25913180e+02 + 5.46506195e+02 7.46821819e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711065619442484 LUMO = 0.0642919980234558 + mo_energy = [-7.11065619e-01 6.42919980e-02 2.72745704e-01 6.83262765e-01 + 6.93335372e-01 8.17031468e-01 1.90978506e+00 1.93732752e+00 + 2.07382351e+00 3.38845615e+00 3.40898682e+00 3.41941044e+00 + 4.28631012e+00 4.33683624e+00 4.83372552e+00 8.16060115e+00 + 8.20031600e+00 8.22039335e+00 8.94821746e+00 9.01787911e+00 + 1.00668054e+01 1.00941774e+01 1.01126732e+01 1.01219981e+01 + 1.08651021e+01 1.82143847e+01 1.82723130e+01 1.83014877e+01 + 1.84229835e+01 1.85021030e+01 2.42974913e+01 2.72564807e+01 + 2.73026934e+01 2.73337467e+01 2.73493476e+01 3.86519284e+01 + 3.87271937e+01 4.14920078e+01 4.15558285e+01 4.15879366e+01 + 5.46752458e+01 9.19282517e+01 9.19854992e+01 1.21087569e+02 + 2.24949732e+02 2.24986369e+02 2.25867093e+02 2.25902198e+02 + 2.25919773e+02 2.61081577e+02 5.46493396e+02 5.46513870e+02 + 5.52564434e+02 7.46812808e+02 7.46828829e+02 7.46836842e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711065619442364 LUMO = 0.0642919980234566 + mo_energy = [-7.11065619e-01 6.42919980e-02 2.72745704e-01 6.83262765e-01 + 6.93335372e-01 8.17031468e-01 1.90978506e+00 1.93732752e+00 + 2.07382351e+00 3.38845615e+00 3.40898682e+00 3.41941044e+00 + 4.28631012e+00 4.33683624e+00 4.83372552e+00 8.16060115e+00 + 8.20031600e+00 8.22039335e+00 8.94821746e+00 9.01787911e+00 + 1.00668054e+01 1.00941774e+01 1.01126732e+01 1.01219981e+01 + 1.08651021e+01 1.82143847e+01 1.82723130e+01 1.83014877e+01 + 1.84229835e+01 1.85021030e+01 2.42974913e+01 2.72564807e+01 + 2.73026934e+01 2.73337467e+01 2.73493476e+01 3.86519284e+01 + 3.87271937e+01 4.14920078e+01 4.15558285e+01 4.15879366e+01 + 5.46752458e+01 9.19282517e+01 9.19854992e+01 1.21087569e+02 + 2.24949732e+02 2.24986369e+02 2.25867093e+02 2.25902198e+02 + 2.25919773e+02 2.61081577e+02 5.46493396e+02 5.46513870e+02 + 5.52564434e+02 7.46812808e+02 7.46828829e+02 7.46836842e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611618728790639 LUMO = 0.0671276843159864 + mo_energy = [-6.11618729e-01 6.71276843e-02 2.84709762e-01 6.89582150e-01 + 6.94608145e-01 8.45506586e-01 1.92736527e+00 1.94083081e+00 + 2.12157950e+00 3.39995385e+00 3.41548882e+00 3.42072109e+00 + 4.31812517e+00 4.34310932e+00 4.89838869e+00 8.18286984e+00 + 8.21284674e+00 8.22291364e+00 8.99178965e+00 9.02658229e+00 + 1.00815776e+01 1.01045563e+01 1.01184951e+01 1.01231674e+01 + 1.09400190e+01 1.82469098e+01 1.82905287e+01 1.83051456e+01 + 1.84723885e+01 1.85120219e+01 2.43720971e+01 2.72814583e+01 + 2.73201366e+01 2.73434914e+01 2.73513013e+01 3.86989194e+01 + 3.87366320e+01 4.15278426e+01 4.15758804e+01 4.15919595e+01 + 5.47390170e+01 9.19640091e+01 9.19926685e+01 1.21135898e+02 + 2.24972622e+02 2.24990953e+02 2.25886832e+02 2.25913180e+02 + 2.25921971e+02 2.61114868e+02 5.46506195e+02 5.46516427e+02 + 5.52585388e+02 7.46821819e+02 7.46833837e+02 7.46837844e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554750889924 LUMO = 0.0992247654874118 + mo_energy = [-2.06292106e+01 -1.07554751e+00 9.92247655e-02 3.10443622e-01 + 3.14148082e-01 5.31892541e-01 9.43040913e-01 9.47460767e-01 + 1.70211345e+00 1.71491127e+00 1.71919756e+00 1.77016470e+00 + 2.18418262e+00 2.19768207e+00 4.42070838e+00 4.44485034e+00 + 4.45278669e+00 4.67436132e+00 4.67879131e+00 4.95906966e+00 + 7.12522662e+00 7.14849374e+00 7.16256596e+00 7.16727570e+00 + 9.80645615e+00 9.82380406e+00 9.83927382e+00 9.87664375e+00 + 9.89015758e+00 1.28479731e+01 1.67368777e+01 1.67735988e+01 + 1.67957949e+01 1.68032212e+01 2.07131916e+01 2.07510053e+01 + 2.11174861e+01 2.11651566e+01 2.11813221e+01 3.10001510e+01 + 3.89812084e+01 3.90271685e+01 3.90548898e+01 3.90641546e+01 + 4.43659407e+01 4.44118635e+01 4.62842499e+01 4.63346018e+01 + 4.63514785e+01 6.89167586e+01 9.72884718e+01 9.73305355e+01 + 1.29066089e+02 1.29104888e+02 1.29117845e+02 1.43027831e+02 + 2.12324099e+02 2.12356506e+02 2.85508161e+02 3.57332528e+02 + 3.57356418e+02 3.57364388e+02 4.55987198e+02 4.56009077e+02 + 5.29600047e+02 5.29619606e+02 5.29631348e+02 5.29635263e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13121633e-01 9.43705422e-01 1.70956376e+00 1.71812559e+00 + 2.18677757e+00 4.43483247e+00 4.45081072e+00 4.67581489e+00 + 7.13799499e+00 7.15669219e+00 7.16609737e+00 9.81946192e+00 + 9.86060936e+00 9.88671071e+00 1.67570324e+01 1.67865315e+01 + 1.68013633e+01 2.07414384e+01 2.11451577e+01 2.11772655e+01 + 3.90064491e+01 3.90433260e+01 3.90618372e+01 4.44002705e+01 + 4.63135720e+01 4.63472549e+01 9.73199653e+01 1.29088708e+02 + 1.29114604e+02 2.12348385e+02 3.57346460e+02 3.57362395e+02 + 4.56003600e+02 5.29610802e+02 5.29626454e+02 5.29634284e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13121633e-01 9.43705422e-01 1.70956376e+00 1.71812559e+00 + 2.18677757e+00 4.43483247e+00 4.45081072e+00 4.67581489e+00 + 7.13799499e+00 7.15669219e+00 7.16609737e+00 9.81946192e+00 + 9.86060936e+00 9.88671071e+00 1.67570324e+01 1.67865315e+01 + 1.68013633e+01 2.07414384e+01 2.11451577e+01 2.11772655e+01 + 3.90064491e+01 3.90433260e+01 3.90618372e+01 4.44002705e+01 + 4.63135720e+01 4.63472549e+01 9.73199653e+01 1.29088708e+02 + 1.29114604e+02 2.12348385e+02 3.57346460e+02 3.57362395e+02 + 4.56003600e+02 5.29610802e+02 5.29626454e+02 5.29634284e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10443622e-01 9.47460767e-01 1.70211345e+00 1.71491127e+00 + 2.19768207e+00 4.42070838e+00 4.44485034e+00 4.67879131e+00 + 7.12522662e+00 7.14849374e+00 7.16256596e+00 9.80645615e+00 + 9.83927382e+00 9.87664375e+00 1.67368777e+01 1.67735988e+01 + 1.67957949e+01 2.07131916e+01 2.11174861e+01 2.11651566e+01 + 3.89812084e+01 3.90271685e+01 3.90548898e+01 4.43659407e+01 + 4.62842499e+01 4.63346018e+01 9.72884718e+01 1.29066089e+02 + 1.29104888e+02 2.12324099e+02 3.57332528e+02 3.57356418e+02 + 4.55987198e+02 5.29600047e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272253e-01 1.94275541e+00 3.40600025e+00 3.41878302e+00 + 4.35890669e+00 8.20405776e+00 8.22661126e+00 9.05029100e+00 + 1.00919236e+01 1.01117841e+01 1.01237969e+01 1.82846795e+01 + 1.83169300e+01 1.85302500e+01 2.73071762e+01 2.73395091e+01 + 2.73590128e+01 3.87432857e+01 4.15686857e+01 4.16054110e+01 + 9.19891566e+01 2.24983307e+02 2.25901699e+02 2.25924173e+02 + 5.46510125e+02 7.46825428e+02 7.46836531e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61576020e-02 1.09564189e-01 3.37135952e-01 6.86455381e-01 + 6.94145851e-01 9.10223875e-01 1.93397162e+00 1.94785031e+00 + 2.17994711e+00 3.39647777e+00 3.41344482e+00 3.42199425e+00 + 4.34572841e+00 4.36660858e+00 4.93495863e+00 8.18722011e+00 + 8.21719965e+00 8.23226801e+00 9.03020068e+00 9.06224587e+00 + 1.00791193e+01 1.01028223e+01 1.01187826e+01 1.01268116e+01 + 1.09497257e+01 1.82606087e+01 1.83034706e+01 1.83250205e+01 + 1.85023946e+01 1.85469693e+01 2.43586395e+01 2.72862751e+01 + 2.73249325e+01 2.73508767e+01 2.73639010e+01 3.87120142e+01 + 3.87620951e+01 4.15412595e+01 4.15900869e+01 4.16146204e+01 + 5.47123511e+01 9.19620601e+01 9.20054421e+01 1.21107005e+02 + 2.24963992e+02 2.24994906e+02 2.25884862e+02 2.25914806e+02 + 2.25929796e+02 2.61090845e+02 5.46498583e+02 5.46517047e+02 + 5.52568582e+02 7.46817104e+02 7.46831904e+02 7.46839308e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61576020e-02 1.09564189e-01 3.37135952e-01 6.86455381e-01 + 6.94145851e-01 9.10223875e-01 1.93397162e+00 1.94785031e+00 + 2.17994711e+00 3.39647777e+00 3.41344482e+00 3.42199425e+00 + 4.34572841e+00 4.36660858e+00 4.93495863e+00 8.18722011e+00 + 8.21719965e+00 8.23226801e+00 9.03020068e+00 9.06224587e+00 + 1.00791193e+01 1.01028223e+01 1.01187826e+01 1.01268116e+01 + 1.09497257e+01 1.82606087e+01 1.83034706e+01 1.83250205e+01 + 1.85023946e+01 1.85469693e+01 2.43586395e+01 2.72862751e+01 + 2.73249325e+01 2.73508767e+01 2.73639010e+01 3.87120142e+01 + 3.87620951e+01 4.15412595e+01 4.15900869e+01 4.16146204e+01 + 5.47123511e+01 9.19620601e+01 9.20054421e+01 1.21107005e+02 + 2.24963992e+02 2.24994906e+02 2.25884862e+02 2.25914806e+02 + 2.25929796e+02 2.61090845e+02 5.46498583e+02 5.46517047e+02 + 5.52568582e+02 7.46817104e+02 7.46831904e+02 7.46839308e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521685048649522 LUMO = 0.0678672290552751 + mo_energy = [-5.21685049e-01 6.78672291e-02 2.90797473e-01 6.91272253e-01 + 6.95102080e-01 8.61764257e-01 1.94275541e+00 1.94951579e+00 + 2.14623186e+00 3.40600025e+00 3.41878302e+00 3.42306605e+00 + 4.35890669e+00 4.36914594e+00 4.92767362e+00 8.20405776e+00 + 8.22661126e+00 8.23415522e+00 9.05029100e+00 9.06621569e+00 + 1.00919236e+01 1.01117841e+01 1.01237969e+01 1.01278176e+01 + 1.09694810e+01 1.82846795e+01 1.83169300e+01 1.83277198e+01 + 1.85302500e+01 1.85525434e+01 2.43964724e+01 2.73071762e+01 + 2.73395091e+01 2.73590128e+01 2.73655315e+01 3.87432857e+01 + 3.87683727e+01 4.15686857e+01 4.16054110e+01 4.16176927e+01 + 5.47552867e+01 9.19891566e+01 9.20108752e+01 1.21145042e+02 + 2.24983307e+02 2.24998774e+02 2.25901699e+02 2.25924173e+02 + 2.25931671e+02 2.61119486e+02 5.46510125e+02 5.46519354e+02 + 5.52587575e+02 7.46825428e+02 7.46836531e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093767 2S+1 = 3.0062446 +E1 = -103.2519758626911 Ecoul = 28.432998593011572 +cycle= 8 E= -74.8189772696795 delta_E= -9.06e-09 |g|= 9.52e-06 |ddm|= 0.000196 + CPU time for cycle= 8 32.15 sec, wall time 8.07 sec +diis-norm(errvec)=1.34608e-05 +diis-c [-4.20061186e-11 -1.18230534e-05 1.15945747e-04 -7.17216331e-04 + 4.56282348e-03 -2.01413539e-02 1.01887264e-01 -3.46830752e-01 + 1.26113511e+00] +alpha HOMO (B3u) = -0.611620680928569 LUMO (B2u) = 0.0642920992364645 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828857416115 LUMO = 0.0931625327514517 + mo_energy = [-2.07074954e+01 -1.41828857e+00 9.31625328e-02 3.05020654e-01 + 3.13365823e-01 5.04327721e-01 9.00855628e-01 9.28489250e-01 + 1.69628166e+00 1.71243566e+00 1.71409899e+00 1.71795977e+00 + 2.08903080e+00 2.14073361e+00 4.39351154e+00 4.43009501e+00 + 4.44251939e+00 4.54820751e+00 4.61688668e+00 4.88859914e+00 + 7.11208789e+00 7.13991451e+00 7.15681958e+00 7.16249037e+00 + 9.69307597e+00 9.77115576e+00 9.78567674e+00 9.84390394e+00 + 9.86410336e+00 1.27871051e+01 1.67068325e+01 1.67525167e+01 + 1.67802002e+01 1.67894744e+01 2.06298307e+01 2.07097234e+01 + 2.10536141e+01 2.11247806e+01 2.11489176e+01 3.09588477e+01 + 3.89403980e+01 3.89973926e+01 3.90317969e+01 3.90432999e+01 + 4.43134062e+01 4.43848373e+01 4.62314661e+01 4.63003592e+01 + 4.63234667e+01 6.88923183e+01 9.72602646e+01 9.73155404e+01 + 1.29038733e+02 1.29086900e+02 1.29102987e+02 1.43014368e+02 + 2.12310798e+02 2.12349212e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359143e+02 4.55981406e+02 4.56005792e+02 + 5.29592974e+02 5.29614302e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988840e+02 9.88273200e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216712e-01 9.21202272e-01 1.70563683e+00 1.71656670e+00 + 2.12709705e+00 4.41474925e+00 4.43940076e+00 4.59913808e+00 + 7.12733942e+00 7.14975636e+00 7.16107098e+00 9.75115969e+00 + 9.81938236e+00 9.85896308e+00 1.67318892e+01 1.67686402e+01 + 1.67871537e+01 2.06893651e+01 2.10949303e+01 2.11428584e+01 + 3.89716918e+01 3.90174427e+01 3.90404225e+01 4.43667640e+01 + 4.62715769e+01 4.63176829e+01 9.73016443e+01 1.29066813e+02 + 1.29098964e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999687e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216712e-01 9.21202272e-01 1.70563683e+00 1.71656670e+00 + 2.12709705e+00 4.41474925e+00 4.43940076e+00 4.59913808e+00 + 7.12733942e+00 7.14975636e+00 7.16107098e+00 9.75115969e+00 + 9.81938236e+00 9.85896308e+00 1.67318892e+01 1.67686402e+01 + 1.67871537e+01 2.06893651e+01 2.10949303e+01 2.11428584e+01 + 3.89716918e+01 3.90174427e+01 3.90404225e+01 4.43667640e+01 + 4.62715769e+01 4.63176829e+01 9.73016443e+01 1.29066813e+02 + 1.29098964e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999687e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020654e-01 9.00855628e-01 1.69628166e+00 1.71243566e+00 + 2.08903080e+00 4.39351154e+00 4.43009501e+00 4.54820751e+00 + 7.11208789e+00 7.13991451e+00 7.15681958e+00 9.69307597e+00 + 9.78567674e+00 9.84390394e+00 1.67068325e+01 1.67525167e+01 + 1.67802002e+01 2.06298307e+01 2.10536141e+01 2.11247806e+01 + 3.89403980e+01 3.89973926e+01 3.90317969e+01 4.43134062e+01 + 4.62314661e+01 4.63003592e+01 9.72602646e+01 1.29038733e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981406e+02 5.29592974e+02 5.29614302e+02 5.29627107e+02 + 9.78974882e+02 9.88273200e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582176e-01 1.92736540e+00 3.39995426e+00 3.41548898e+00 + 4.31812558e+00 8.18287025e+00 8.21284719e+00 8.99178999e+00 + 1.00815782e+01 1.01045567e+01 1.01184955e+01 1.82469098e+01 + 1.82905292e+01 1.84723886e+01 2.72814581e+01 2.73201368e+01 + 2.73434920e+01 3.86989193e+01 4.15278419e+01 4.15758809e+01 + 9.19640090e+01 2.24972622e+02 2.25886831e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062768967048 LUMO = 0.0642920992365347 + mo_energy = [-7.11062769e-01 6.42920992e-02 2.72746162e-01 6.83263034e-01 + 6.93335307e-01 8.17032318e-01 1.90978535e+00 1.93732771e+00 + 2.07382457e+00 3.38845688e+00 3.40898706e+00 3.41941057e+00 + 4.28631059e+00 4.33683680e+00 4.83372645e+00 8.16060168e+00 + 8.20031640e+00 8.22039386e+00 8.94821766e+00 9.01787967e+00 + 1.00668062e+01 1.00941779e+01 1.01126735e+01 1.01219985e+01 + 1.08651024e+01 1.82143844e+01 1.82723133e+01 1.83014883e+01 + 1.84229830e+01 1.85021035e+01 2.42974911e+01 2.72564802e+01 + 2.73026935e+01 2.73337471e+01 2.73493483e+01 3.86519273e+01 + 3.87271943e+01 4.14920063e+01 4.15558285e+01 4.15879374e+01 + 5.46752451e+01 9.19282504e+01 9.19854998e+01 1.21087569e+02 + 2.24949731e+02 2.24986369e+02 2.25867092e+02 2.25902198e+02 + 2.25919773e+02 2.61081576e+02 5.46493395e+02 5.46513870e+02 + 5.52564433e+02 7.46812807e+02 7.46828828e+02 7.46836842e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062768967077 LUMO = 0.0642920992364645 + mo_energy = [-7.11062769e-01 6.42920992e-02 2.72746162e-01 6.83263034e-01 + 6.93335307e-01 8.17032318e-01 1.90978535e+00 1.93732771e+00 + 2.07382457e+00 3.38845688e+00 3.40898706e+00 3.41941057e+00 + 4.28631059e+00 4.33683680e+00 4.83372645e+00 8.16060168e+00 + 8.20031640e+00 8.22039386e+00 8.94821766e+00 9.01787967e+00 + 1.00668062e+01 1.00941779e+01 1.01126735e+01 1.01219985e+01 + 1.08651024e+01 1.82143844e+01 1.82723133e+01 1.83014883e+01 + 1.84229830e+01 1.85021035e+01 2.42974911e+01 2.72564802e+01 + 2.73026935e+01 2.73337471e+01 2.73493483e+01 3.86519273e+01 + 3.87271943e+01 4.14920063e+01 4.15558285e+01 4.15879374e+01 + 5.46752451e+01 9.19282504e+01 9.19854998e+01 1.21087569e+02 + 2.24949731e+02 2.24986369e+02 2.25867092e+02 2.25902198e+02 + 2.25919773e+02 2.61081576e+02 5.46493395e+02 5.46513870e+02 + 5.52564433e+02 7.46812807e+02 7.46828828e+02 7.46836842e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620680928569 LUMO = 0.0671275737857941 + mo_energy = [-6.11620681e-01 6.71275738e-02 2.84709385e-01 6.89582176e-01 + 6.94608057e-01 8.45505855e-01 1.92736540e+00 1.94083103e+00 + 2.12157885e+00 3.39995426e+00 3.41548898e+00 3.42072122e+00 + 4.31812558e+00 4.34310995e+00 4.89838853e+00 8.18287025e+00 + 8.21284719e+00 8.22291417e+00 8.99178999e+00 9.02658293e+00 + 1.00815782e+01 1.01045567e+01 1.01184955e+01 1.01231678e+01 + 1.09400193e+01 1.82469098e+01 1.82905292e+01 1.83051463e+01 + 1.84723886e+01 1.85120226e+01 2.43720980e+01 2.72814581e+01 + 2.73201368e+01 2.73434920e+01 2.73513020e+01 3.86989193e+01 + 3.87366329e+01 4.15278419e+01 4.15758809e+01 4.15919604e+01 + 5.47390180e+01 9.19640090e+01 9.19926693e+01 1.21135899e+02 + 2.24972622e+02 2.24990954e+02 2.25886831e+02 2.25913181e+02 + 2.25921971e+02 2.61114869e+02 5.46506195e+02 5.46516427e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837844e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554638482931 LUMO = 0.0992251931582981 + mo_energy = [-2.06292105e+01 -1.07554638e+00 9.92251932e-02 3.10443952e-01 + 3.14148302e-01 5.31893248e-01 9.43040788e-01 9.47461395e-01 + 1.70211427e+00 1.71491156e+00 1.71919765e+00 1.77016530e+00 + 2.18418199e+00 2.19768248e+00 4.42070922e+00 4.44485065e+00 + 4.45278678e+00 4.67436116e+00 4.67879124e+00 4.95906999e+00 + 7.12522766e+00 7.14849428e+00 7.16256624e+00 7.16727591e+00 + 9.80645559e+00 9.82380434e+00 9.83927377e+00 9.87664386e+00 + 9.89015771e+00 1.28479732e+01 1.67368776e+01 1.67735989e+01 + 1.67957952e+01 1.68032215e+01 2.07131904e+01 2.07510057e+01 + 2.11174849e+01 2.11651567e+01 2.11813227e+01 3.10001510e+01 + 3.89812068e+01 3.90271682e+01 3.90548903e+01 3.90641553e+01 + 4.43659392e+01 4.44118641e+01 4.62842480e+01 4.63346019e+01 + 4.63514793e+01 6.89167585e+01 9.72884704e+01 9.73305361e+01 + 1.29066087e+02 1.29104888e+02 1.29117845e+02 1.43027831e+02 + 2.12324098e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009077e+02 + 5.29600046e+02 5.29619605e+02 5.29631348e+02 5.29635263e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287530e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13121982e-01 9.43705917e-01 1.70956427e+00 1.71812573e+00 + 2.18677746e+00 4.43483301e+00 4.45081088e+00 4.67581464e+00 + 7.13799574e+00 7.15669258e+00 7.16609759e+00 9.81946192e+00 + 9.86060942e+00 9.88671084e+00 1.67570324e+01 1.67865318e+01 + 1.68013637e+01 2.07414384e+01 2.11451573e+01 2.11772659e+01 + 3.90064482e+01 3.90433261e+01 3.90618379e+01 4.44002706e+01 + 4.63135712e+01 4.63472555e+01 9.73199654e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346459e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626454e+02 5.29634284e+02 + 9.78986997e+02 9.88282686e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13121982e-01 9.43705917e-01 1.70956427e+00 1.71812573e+00 + 2.18677746e+00 4.43483301e+00 4.45081088e+00 4.67581464e+00 + 7.13799574e+00 7.15669258e+00 7.16609759e+00 9.81946192e+00 + 9.86060942e+00 9.88671084e+00 1.67570324e+01 1.67865318e+01 + 1.68013637e+01 2.07414384e+01 2.11451573e+01 2.11772659e+01 + 3.90064482e+01 3.90433261e+01 3.90618379e+01 4.44002706e+01 + 4.63135712e+01 4.63472555e+01 9.73199654e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346459e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626454e+02 5.29634284e+02 + 9.78986997e+02 9.88282686e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10443952e-01 9.47461395e-01 1.70211427e+00 1.71491156e+00 + 2.19768248e+00 4.42070922e+00 4.44485065e+00 4.67879124e+00 + 7.12522766e+00 7.14849428e+00 7.16256624e+00 9.80645559e+00 + 9.83927377e+00 9.87664386e+00 1.67368776e+01 1.67735989e+01 + 1.67957952e+01 2.07131904e+01 2.11174849e+01 2.11651567e+01 + 3.89812068e+01 3.90271682e+01 3.90548903e+01 4.43659392e+01 + 4.62842480e+01 4.63346019e+01 9.72884704e+01 1.29066087e+02 + 1.29104888e+02 2.12324098e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619605e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287530e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272548e-01 1.94275592e+00 3.40600095e+00 3.41878329e+00 + 4.35890693e+00 8.20405823e+00 8.22661152e+00 9.05029095e+00 + 1.00919244e+01 1.01117845e+01 1.01237972e+01 1.82846793e+01 + 1.83169302e+01 1.85302498e+01 2.73071758e+01 2.73395092e+01 + 2.73590132e+01 3.87432853e+01 4.15686847e+01 4.16054113e+01 + 9.19891562e+01 2.24983306e+02 2.25901698e+02 2.25924174e+02 + 5.46510125e+02 7.46825427e+02 7.46836531e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61576977e-02 1.09564198e-01 3.37136095e-01 6.86455863e-01 + 6.94146002e-01 9.10224163e-01 1.93397245e+00 1.94785049e+00 + 2.17994732e+00 3.39647881e+00 3.41344526e+00 3.42199441e+00 + 4.34572888e+00 4.36660862e+00 4.93495850e+00 8.18722076e+00 + 8.21720000e+00 8.23226822e+00 9.03020036e+00 9.06224601e+00 + 1.00791203e+01 1.01028229e+01 1.01187830e+01 1.01268119e+01 + 1.09497252e+01 1.82606081e+01 1.83034706e+01 1.83250209e+01 + 1.85023935e+01 1.85469696e+01 2.43586387e+01 2.72862744e+01 + 2.73249324e+01 2.73508770e+01 2.73639015e+01 3.87120125e+01 + 3.87620955e+01 4.15412576e+01 4.15900867e+01 4.16146211e+01 + 5.47123502e+01 9.19620583e+01 9.20054425e+01 1.21107004e+02 + 2.24963991e+02 2.24994906e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090844e+02 5.46498582e+02 5.46517047e+02 + 5.52568582e+02 7.46817103e+02 7.46831904e+02 7.46839308e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61576977e-02 1.09564198e-01 3.37136095e-01 6.86455863e-01 + 6.94146002e-01 9.10224163e-01 1.93397245e+00 1.94785049e+00 + 2.17994732e+00 3.39647881e+00 3.41344526e+00 3.42199441e+00 + 4.34572888e+00 4.36660862e+00 4.93495850e+00 8.18722076e+00 + 8.21720000e+00 8.23226822e+00 9.03020036e+00 9.06224601e+00 + 1.00791203e+01 1.01028229e+01 1.01187830e+01 1.01268119e+01 + 1.09497252e+01 1.82606081e+01 1.83034706e+01 1.83250209e+01 + 1.85023935e+01 1.85469696e+01 2.43586387e+01 2.72862744e+01 + 2.73249324e+01 2.73508770e+01 2.73639015e+01 3.87120125e+01 + 3.87620955e+01 4.15412576e+01 4.15900867e+01 4.16146211e+01 + 5.47123502e+01 9.19620583e+01 9.20054425e+01 1.21107004e+02 + 2.24963991e+02 2.24994906e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090844e+02 5.46498582e+02 5.46517047e+02 + 5.52568582e+02 7.46817103e+02 7.46831904e+02 7.46839308e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689103539392 LUMO = 0.0678670691891104 + mo_energy = [-5.21689104e-01 6.78670692e-02 2.90796847e-01 6.91272548e-01 + 6.95102178e-01 8.61763212e-01 1.94275592e+00 1.94951584e+00 + 2.14623087e+00 3.40600095e+00 3.41878329e+00 3.42306618e+00 + 4.35890693e+00 4.36914588e+00 4.92767314e+00 8.20405823e+00 + 8.22661152e+00 8.23415542e+00 9.05029095e+00 9.06621589e+00 + 1.00919244e+01 1.01117845e+01 1.01237972e+01 1.01278178e+01 + 1.09694812e+01 1.82846793e+01 1.83169302e+01 1.83277203e+01 + 1.85302498e+01 1.85525439e+01 2.43964732e+01 2.73071758e+01 + 2.73395092e+01 2.73590132e+01 2.73655320e+01 3.87432853e+01 + 3.87683733e+01 4.15686847e+01 4.16054113e+01 4.16176935e+01 + 5.47552878e+01 9.19891562e+01 9.20108759e+01 1.21145043e+02 + 2.24983306e+02 2.24998775e+02 2.25901698e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519354e+02 + 5.52587576e+02 7.46825427e+02 7.46836531e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25197981847938 Ecoul = 28.433002548701168 +cycle= 9 E= -74.8189772697782 delta_E= -9.87e-11 |g|= 1.25e-06 |ddm|= 1.05e-05 + CPU time for cycle= 9 32.25 sec, wall time 8.10 sec +diis-norm(errvec)=1.7629e-06 +diis-c [-4.11045229e-13 1.25183259e+00 -1.74294672e-05 1.09446787e-04 + -5.61205340e-04 2.44843001e-03 -1.31119052e-02 5.02500161e-02 + -2.90949944e-01] +alpha HOMO (B3u) = -0.611620456218608 LUMO (B1u) = 0.064292107606192 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830909918 LUMO = 0.0931624890879548 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624891e-02 3.05020644e-01 + 3.13365769e-01 5.04327694e-01 9.00855661e-01 9.28489291e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903100e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251948e+00 4.54820773e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249043e+00 + 9.69307619e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410361e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155409e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216664e-01 9.21202298e-01 1.70563685e+00 1.71656667e+00 + 2.12709723e+00 4.41474937e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216664e-01 9.21202298e-01 1.70563685e+00 1.71656667e+00 + 2.12709723e+00 4.41474937e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020644e-01 9.00855661e-01 1.69628174e+00 1.71243565e+00 + 2.08903100e+00 4.39351169e+00 4.43009512e+00 4.54820773e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307619e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812574e+00 8.18287040e+00 8.21284734e+00 8.99179022e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062028797279 LUMO = 0.064292107606192 + mo_energy = [-7.11062029e-01 6.42921076e-02 2.72746198e-01 6.83263064e-01 + 6.93335265e-01 8.17032439e-01 1.90978544e+00 1.93732774e+00 + 2.07382480e+00 3.38845700e+00 3.40898710e+00 3.41941057e+00 + 4.28631075e+00 4.33683696e+00 4.83372673e+00 8.16060183e+00 + 8.20031655e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493486e+01 3.86519274e+01 + 3.87271948e+01 4.14920064e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062028797404 LUMO = 0.0642921076062246 + mo_energy = [-7.11062029e-01 6.42921076e-02 2.72746198e-01 6.83263064e-01 + 6.93335265e-01 8.17032439e-01 1.90978544e+00 1.93732774e+00 + 2.07382480e+00 3.38845700e+00 3.40898710e+00 3.41941057e+00 + 4.28631075e+00 4.33683696e+00 4.83372673e+00 8.16060183e+00 + 8.20031655e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493486e+01 3.86519274e+01 + 3.87271948e+01 4.14920064e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620456218608 LUMO = 0.0671275543029751 + mo_energy = [-6.11620456e-01 6.71275543e-02 2.84709329e-01 6.89582158e-01 + 6.94608008e-01 8.45505809e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812574e+00 4.34311012e+00 4.89838875e+00 8.18287040e+00 + 8.21284734e+00 8.22291432e+00 8.99179022e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554623232522 LUMO = 0.0992252800765476 + mo_energy = [-2.06292101e+01 -1.07554623e+00 9.92252801e-02 3.10444008e-01 + 3.14148365e-01 5.31893399e-01 9.43040848e-01 9.47461481e-01 + 1.70211438e+00 1.71491161e+00 1.71919767e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278684e+00 4.67436122e+00 4.67879135e+00 4.95907019e+00 + 7.12522781e+00 7.14849438e+00 7.16256631e+00 7.16727596e+00 + 9.80645571e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015788e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651569e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659394e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122056e-01 9.43706001e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081094e+00 4.67581471e+00 + 7.13799586e+00 7.15669266e+00 7.16609765e+00 9.81946210e+00 + 9.86060956e+00 9.88671100e+00 1.67570326e+01 1.67865319e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002709e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122056e-01 9.43706001e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081094e+00 4.67581471e+00 + 7.13799586e+00 7.15669266e+00 7.16609765e+00 9.81946210e+00 + 9.86060956e+00 9.88671100e+00 1.67570326e+01 1.67865319e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002709e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444008e-01 9.47461481e-01 1.70211438e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522781e+00 7.14849438e+00 7.16256631e+00 9.80645571e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651569e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659394e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272601e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890701e+00 8.20405835e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117846e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577376e-02 1.09564243e-01 3.37136150e-01 6.86455938e-01 + 6.94146037e-01 9.10224272e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660869e+00 4.93495861e+00 8.18722089e+00 + 8.21720011e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862745e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577376e-02 1.09564243e-01 3.37136150e-01 6.86455938e-01 + 6.94146037e-01 9.10224272e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660869e+00 4.93495861e+00 8.18722089e+00 + 8.21720011e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862745e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689946639319 LUMO = 0.0678670485187604 + mo_energy = [-5.21689947e-01 6.78670485e-02 2.90796783e-01 6.91272601e-01 + 6.95102205e-01 8.61763112e-01 1.94275600e+00 1.94951587e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890701e+00 4.36914595e+00 4.92767317e+00 8.20405835e+00 + 8.22661163e+00 8.23415552e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117846e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964736e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108763e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519803587976 Ecoul = 28.433003089017284 +cycle= 10 E= -74.8189772697803 delta_E= -2.09e-12 |g|= 8.75e-08 |ddm|= 1.99e-06 + CPU time for cycle= 10 32.28 sec, wall time 8.11 sec +diis-norm(errvec)=1.23743e-07 +diis-c [-5.78625204e-15 -1.12357648e-01 1.10202744e+00 3.70398919e-06 + -2.17730070e-05 7.56253667e-05 -2.55394253e-04 2.54158802e-04 + 1.02738820e-02] +alpha HOMO (B3u) = -0.61162046633164 LUMO (B1u) = 0.0642921081298234 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828831328414 LUMO = 0.0931624860907645 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624861e-02 3.05020643e-01 + 3.13365765e-01 5.04327693e-01 9.00855664e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251948e+00 4.54820773e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249043e+00 + 9.69307619e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155409e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202300e-01 1.70563685e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716919e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202300e-01 1.70563685e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716919e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855664e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820773e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307619e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582157e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287040e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640093e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062008177741 LUMO = 0.0642921081298234 + mo_energy = [-7.11062008e-01 6.42921081e-02 2.72746200e-01 6.83263065e-01 + 6.93335262e-01 8.17032445e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683696e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062008177311 LUMO = 0.0642921081298952 + mo_energy = [-7.11062008e-01 6.42921081e-02 2.72746200e-01 6.83263065e-01 + 6.93335262e-01 8.17032445e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683696e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046633164 LUMO = 0.0671275532285103 + mo_energy = [-6.11620466e-01 6.71275532e-02 2.84709326e-01 6.89582157e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287040e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640093e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622539443 LUMO = 0.0992252816378312 + mo_energy = [-2.06292101e+01 -1.07554623e+00 9.92252816e-02 3.10444010e-01 + 3.14148368e-01 5.31893400e-01 9.43040857e-01 9.47461482e-01 + 1.70211439e+00 1.71491161e+00 1.71919767e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907019e+00 + 7.12522782e+00 7.14849438e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131904e+01 2.07510061e+01 + 2.11174849e+01 2.11651569e+01 2.11813230e+01 3.10001513e+01 + 3.89812067e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581471e+00 + 7.13799587e+00 7.15669266e+00 7.16609765e+00 9.81946210e+00 + 9.86060956e+00 9.88671100e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002709e+01 + 4.63135714e+01 4.63472559e+01 9.73199658e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581471e+00 + 7.13799587e+00 7.15669266e+00 7.16609765e+00 9.81946210e+00 + 9.86060956e+00 9.88671100e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002709e+01 + 4.63135714e+01 4.63472559e+01 9.73199658e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461482e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849438e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131904e+01 2.11174849e+01 2.11651569e+01 + 3.89812067e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405835e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577381e-02 1.09564241e-01 3.37136148e-01 6.86455941e-01 + 6.94146038e-01 9.10224272e-01 1.93397256e+00 1.94785054e+00 + 2.17994742e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720011e+00 8.23226833e+00 9.03020045e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620584e+01 9.20054429e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577381e-02 1.09564241e-01 3.37136148e-01 6.86455941e-01 + 6.94146038e-01 9.10224272e-01 1.93397256e+00 1.94785054e+00 + 2.17994742e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720011e+00 8.23226833e+00 9.03020045e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620584e+01 9.20054429e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689958981885 LUMO = 0.067867047173242 + mo_energy = [-5.21689959e-01 6.78670472e-02 2.90796777e-01 6.91272602e-01 + 6.95102206e-01 8.61763104e-01 1.94275600e+00 1.94951588e+00 + 2.14623077e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405835e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964736e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108763e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198042341654 Ecoul = 28.433003153636186 +cycle= 11 E= -74.8189772697804 delta_E= -5.68e-14 |g|= 1.07e-08 |ddm|= 1.07e-07 + CPU time for cycle= 11 32.23 sec, wall time 8.09 sec +diis-norm(errvec)=1.51351e-08 +Linear dependence found in DIIS error vectors. +diis-c [-1.74585700e-15 -5.48295947e-02 4.98215437e-01 5.51153208e-01 + 9.55008511e-08 1.25346180e-06 -1.60626647e-05 -1.34061359e-04 + 5.60972458e-03] +alpha HOMO (B3u) = -0.611620466144371 LUMO (B2u) = 0.0642921081787744 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828831160043 LUMO = 0.0931624861947471 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624862e-02 3.05020643e-01 + 3.13365764e-01 5.04327693e-01 9.00855664e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251948e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249043e+00 + 9.69307619e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716919e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716919e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855664e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307619e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287040e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640093e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062006494702 LUMO = 0.0642921081787974 + mo_energy = [-7.11062006e-01 6.42921082e-02 2.72746200e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062006494425 LUMO = 0.0642921081787744 + mo_energy = [-7.11062006e-01 6.42921082e-02 2.72746200e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620466144371 LUMO = 0.0671275531784335 + mo_energy = [-6.11620466e-01 6.71275532e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287040e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640093e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622352048 LUMO = 0.099225281738554 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252817e-02 3.10444010e-01 + 3.14148368e-01 5.31893401e-01 9.43040858e-01 9.47461482e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849438e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651569e+01 2.11813230e+01 3.10001513e+01 + 3.89812067e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002709e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002709e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461482e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849438e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651569e+01 + 3.89812067e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577384e-02 1.09564241e-01 3.37136149e-01 6.86455941e-01 + 6.94146038e-01 9.10224272e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020045e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620584e+01 9.20054429e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577384e-02 1.09564241e-01 3.37136149e-01 6.86455941e-01 + 6.94146038e-01 9.10224272e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020045e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620584e+01 9.20054429e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689956989921 LUMO = 0.0678670471412129 + mo_energy = [-5.21689957e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763104e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964736e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108763e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198042124822 Ecoul = 28.433003151467894 +cycle= 12 E= -74.8189772697803 delta_E= 2.84e-14 |g|= 6.21e-09 |ddm|= 4.73e-09 + CPU time for cycle= 12 32.43 sec, wall time 8.14 sec +diis-norm(errvec)=8.77576e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.64668355e-16 -3.72342398e-02 3.21233845e-01 3.55407463e-01 + 3.56779051e-01 9.44292421e-07 -7.89198261e-06 -1.09851249e-04 + 3.93067926e-03] +alpha HOMO (B3u) = -0.611620465733144 LUMO (B1u) = 0.064292108193569 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828831072034 LUMO = 0.0931624862228032 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624862e-02 3.05020643e-01 + 3.13365764e-01 5.04327693e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307619e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307619e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287040e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640093e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062005618131 LUMO = 0.064292108193569 + mo_energy = [-7.11062006e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062005618072 LUMO = 0.0642921081937255 + mo_energy = [-7.11062006e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465733144 LUMO = 0.0671275531593242 + mo_energy = [-6.11620466e-01 6.71275532e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287040e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640093e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622277082 LUMO = 0.0992252817880517 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252818e-02 3.10444010e-01 + 3.14148368e-01 5.31893401e-01 9.43040858e-01 9.47461482e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651569e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002709e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002709e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461482e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651569e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577385e-02 1.09564241e-01 3.37136149e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020045e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577385e-02 1.09564241e-01 3.37136149e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020045e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689956434044 LUMO = 0.0678670471304168 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763104e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964736e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041981372 Ecoul = 28.433003150033436 +cycle= 13 E= -74.8189772697803 delta_E= 5.68e-14 |g|= 4.43e-09 |ddm|= 1.73e-09 + CPU time for cycle= 13 32.39 sec, wall time 8.14 sec +diis-norm(errvec)=6.27059e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.50868209e-16 -2.85370266e-02 2.36512338e-01 2.62228681e-01 + 2.63227517e-01 2.63581051e-01 2.60777269e-07 -1.06576023e-04 + 3.09375579e-03] +alpha HOMO (B3u) = -0.611620465738451 LUMO (B2u) = 0.0642921081986382 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828831054536 LUMO = 0.0931624862296518 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624862e-02 3.05020643e-01 + 3.13365764e-01 5.04327693e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307619e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307619e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287040e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640093e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062005440455 LUMO = 0.0642921081986398 + mo_energy = [-7.11062005e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062005440474 LUMO = 0.0642921081986382 + mo_energy = [-7.11062005e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465738451 LUMO = 0.0671275531504792 + mo_energy = [-6.11620466e-01 6.71275532e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287040e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640093e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462224443 LUMO = 0.0992252818080488 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252818e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040858e-01 9.47461482e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651569e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002709e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002709e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461482e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651569e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577386e-02 1.09564241e-01 3.37136149e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020045e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577386e-02 1.09564241e-01 3.37136149e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020045e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689956155212 LUMO = 0.0678670471278697 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763104e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964736e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.251980419675 Ecoul = 28.43300314989463 +cycle= 14 E= -74.8189772697804 delta_E= -8.53e-14 |g|= 3.61e-09 |ddm|= 3.71e-10 + CPU time for cycle= 14 32.31 sec, wall time 8.11 sec +diis-norm(errvec)=5.10612e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.01338369e-16 -2.30761275e-02 1.86850068e-01 2.07733738e-01 + 2.08483952e-01 2.08736063e-01 2.08844403e-01 -8.62131730e-05 + 2.51411703e-03] +alpha HOMO (B3u) = -0.611620465651006 LUMO (B1u) = 0.0642921082037649 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828831025601 LUMO = 0.0931624862380068 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624862e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307619e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307619e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287040e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062005121367 LUMO = 0.0642921082037649 + mo_energy = [-7.11062005e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062005121066 LUMO = 0.0642921082038033 + mo_energy = [-7.11062005e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465651006 LUMO = 0.0671275531430303 + mo_energy = [-6.11620466e-01 6.71275531e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287040e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622223631 LUMO = 0.0992252818210558 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252818e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040858e-01 9.47461482e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651569e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461482e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651569e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577386e-02 1.09564242e-01 3.37136149e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577386e-02 1.09564242e-01 3.37136149e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955951886 LUMO = 0.0678670471234985 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763104e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964736e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041912944 Ecoul = 28.433003149349133 +cycle= 15 E= -74.8189772697803 delta_E= 5.68e-14 |g|= 3.01e-09 |ddm|= 1.11e-09 + CPU time for cycle= 15 32.16 sec, wall time 8.08 sec +diis-norm(errvec)=4.26351e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.14740397e-15 -1.56806699e-02 1.56863898e-01 1.71099858e-01 + 1.71455422e-01 1.71586137e-01 1.71646745e-01 1.71687327e-01 + 1.34128309e-03] +alpha HOMO (B3u) = -0.611620463306413 LUMO (B1u) = 0.0642921082046607 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830930382 LUMO = 0.0931624862119379 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624862e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062004722084 LUMO = 0.0642921082046607 + mo_energy = [-7.11062005e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062004721853 LUMO = 0.064292108204809 + mo_energy = [-7.11062005e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620463306413 LUMO = 0.0671275531621997 + mo_energy = [-6.11620463e-01 6.71275532e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622230026 LUMO = 0.0992252818916354 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461482e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651569e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461482e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651569e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136149e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136149e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689957287139 LUMO = 0.0678670471056797 + mo_energy = [-5.21689957e-01 6.78670471e-02 2.90796777e-01 6.91272602e-01 + 6.95102206e-01 8.61763104e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964736e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041828565 Ecoul = 28.433003148505307 +cycle= 16 E= -74.8189772697803 delta_E= -4.26e-14 |g|= 3.28e-09 |ddm|= 4.98e-09 + CPU time for cycle= 16 32.42 sec, wall time 8.14 sec +diis-norm(errvec)=4.64081e-09 +Linear dependence found in DIIS error vectors. +diis-c [-4.26609780e-16 -6.37868012e-03 1.38234837e-01 1.44592829e-01 + 1.44667952e-01 1.44701516e-01 1.44712535e-01 1.44723274e-01 + 1.44745738e-01] +alpha HOMO (B3u) = -0.611620464542598 LUMO (B1u) = 0.0642921082192465 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830909152 LUMO = 0.093162486295718 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062004342754 LUMO = 0.0642921082192465 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062004343057 LUMO = 0.0642921082195835 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032446e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620464542598 LUMO = 0.0671275531414405 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622186958 LUMO = 0.099225281903149 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689956814593 LUMO = 0.0678670471012341 + mo_energy = [-5.21689957e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763104e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519804177677 Ecoul = 28.433003147987385 +cycle= 17 E= -74.8189772697803 delta_E= 4.26e-14 |g|= 3.27e-09 |ddm|= 4e-09 + CPU time for cycle= 17 32.44 sec, wall time 8.14 sec +diis-norm(errvec)=4.62476e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 2.54562284e-16 1.50188861e-01 -3.16972576e-02 1.36511075e-01 + 1.44967269e-01 1.48197739e-01 1.49827757e-01 1.50911464e-01 + 1.51093092e-01] +alpha HOMO (B3u) = -0.611620464645717 LUMO (B1u) = 0.064292108230275 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.418288308698 LUMO = 0.0931624862571565 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390418e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116002e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116002e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390418e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003461111 LUMO = 0.064292108230275 + mo_energy = [-7.11062003e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787995e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003461029 LUMO = 0.0642921082303397 + mo_energy = [-7.11062003e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787995e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620464645717 LUMO = 0.0671275531147325 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622149571 LUMO = 0.0992252819097325 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577388e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577388e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955822617 LUMO = 0.0678670470933822 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041679198 Ecoul = 28.433003147011682 +cycle= 18 E= -74.8189772697803 delta_E= 0 |g|= 9.4e-10 |ddm|= 2.72e-09 + CPU time for cycle= 18 32.22 sec, wall time 8.09 sec +diis-norm(errvec)=1.32988e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.91945375e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620464834371 LUMO (B2u) = 0.0642921082226024 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830896708 LUMO = 0.093162486277599 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003962391 LUMO = 0.0642921082227647 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.71106200396255 LUMO = 0.0642921082226024 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620464834371 LUMO = 0.0671275531252781 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622160633 LUMO = 0.099225281873685 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955590175 LUMO = 0.0678670471063925 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041688762 Ecoul = 28.4330031471073 +cycle= 19 E= -74.8189772697803 delta_E= -1.42e-14 |g|= 1.15e-09 |ddm|= 1.05e-09 + CPU time for cycle= 19 32.41 sec, wall time 8.14 sec +diis-norm(errvec)=1.6243e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046496411 LUMO (B1u) = 0.0642921082246277 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830900113 LUMO = 0.0931624862766477 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003969238 LUMO = 0.0642921082246277 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003969343 LUMO = 0.0642921082248373 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046496411 LUMO = 0.0671275531209501 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622166456 LUMO = 0.0992252818771691 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955658652 LUMO = 0.0678670471026252 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041733626 Ecoul = 28.433003147556022 +cycle= 20 E= -74.8189772697802 delta_E= 8.53e-14 |g|= 8.49e-10 |ddm|= 4.14e-10 + CPU time for cycle= 20 32.45 sec, wall time 8.15 sec +diis-norm(errvec)=1.20054e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465013573 LUMO (B2u) = 0.0642921082259345 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830901036 LUMO = 0.0931624862749249 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003968065 LUMO = 0.0642921082259763 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003968208 LUMO = 0.0642921082259345 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465013573 LUMO = 0.0671275531185042 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622171429 LUMO = 0.0992252818793147 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955732216 LUMO = 0.0678670470998485 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041759523 Ecoul = 28.433003147814993 +cycle= 21 E= -74.8189772697802 delta_E= -1.42e-14 |g|= 6.8e-10 |ddm|= 6.05e-10 + CPU time for cycle= 21 32.46 sec, wall time 8.15 sec +diis-norm(errvec)=9.62163e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465037876 LUMO (B2u) = 0.0642921082267227 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830900634 LUMO = 0.0931624862746804 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003959033 LUMO = 0.0642921082270449 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003959042 LUMO = 0.0642921082267227 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465037876 LUMO = 0.0671275531162412 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.075546221751 LUMO = 0.0992252818811843 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955786725 LUMO = 0.0678670470977569 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041776457 Ecoul = 28.433003147984337 +cycle= 22 E= -74.8189772697802 delta_E= 1.42e-14 |g|= 5.61e-10 |ddm|= 6.08e-10 + CPU time for cycle= 22 32.49 sec, wall time 8.16 sec +diis-norm(errvec)=7.93371e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465049962 LUMO (B1u) = 0.0642921082278878 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830899488 LUMO = 0.0931624862744317 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003944936 LUMO = 0.0642921082278878 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003944686 LUMO = 0.0642921082279241 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465049962 LUMO = 0.0671275531150276 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179224 LUMO = 0.0992252818831561 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955848222 LUMO = 0.0678670470958313 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041790105 Ecoul = 28.433003148120775 +cycle= 23 E= -74.8189772697803 delta_E= -4.26e-14 |g|= 4.68e-10 |ddm|= 3.81e-10 + CPU time for cycle= 23 32.45 sec, wall time 8.15 sec +diis-norm(errvec)=6.63596e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465049047 LUMO (B2u) = 0.0642921082286859 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830897887 LUMO = 0.0931624862734815 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003926702 LUMO = 0.0642921082289129 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003926988 LUMO = 0.0642921082286859 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465049047 LUMO = 0.0671275531136769 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709326e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622182659 LUMO = 0.0992252818849765 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122058e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955905936 LUMO = 0.0678670470939506 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041800607 Ecoul = 28.433003148225776 +cycle= 24 E= -74.8189772697803 delta_E= -1.42e-14 |g|= 3.97e-10 |ddm|= 2.43e-10 + CPU time for cycle= 24 32.33 sec, wall time 8.12 sec +diis-norm(errvec)=5.6438e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465169371 LUMO (B2u) = 0.0642921082295968 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830898981 LUMO = 0.0931624862757546 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003905385 LUMO = 0.0642921082297607 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003905445 LUMO = 0.0642921082295968 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465169371 LUMO = 0.067127553111238 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622181081 LUMO = 0.0992252818839124 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955834838 LUMO = 0.0678670470935963 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041802508 Ecoul = 28.4330031482448 +cycle= 25 E= -74.8189772697803 delta_E= 1.42e-14 |g|= 2.98e-10 |ddm|= 4.92e-10 + CPU time for cycle= 25 32.51 sec, wall time 8.16 sec +diis-norm(errvec)=4.23708e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046520583 LUMO (B2u) = 0.0642921082298972 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830899487 LUMO = 0.0931624862759848 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003893223 LUMO = 0.0642921082298986 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003893124 LUMO = 0.0642921082298972 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046520583 LUMO = 0.0671275531107264 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622181253 LUMO = 0.0992252818828466 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955792559 LUMO = 0.0678670470937179 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041802844 Ecoul = 28.433003148248215 +cycle= 26 E= -74.8189772697802 delta_E= 5.68e-14 |g|= 2e-10 |ddm|= 6.54e-10 + CPU time for cycle= 26 32.49 sec, wall time 8.16 sec +diis-norm(errvec)=2.8163e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465207032 LUMO (B1u) = 0.0642921082298643 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830898134 LUMO = 0.0931624862769536 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003886054 LUMO = 0.0642921082298643 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003886035 LUMO = 0.0642921082298974 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465207032 LUMO = 0.0671275531107332 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179445 LUMO = 0.0992252818824335 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955761671 LUMO = 0.0678670470938126 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041798009 Ecoul = 28.43300314819988 +cycle= 27 E= -74.8189772697802 delta_E= 0 |g|= 1.83e-10 |ddm|= 4.11e-10 + CPU time for cycle= 27 32.32 sec, wall time 8.11 sec +diis-norm(errvec)=2.58481e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465203977 LUMO (B1u) = 0.0642921082305701 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830896212 LUMO = 0.0931624862783909 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003862813 LUMO = 0.0642921082305701 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003862954 LUMO = 0.0642921082305977 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465203977 LUMO = 0.0671275531095898 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622178743 LUMO = 0.099225281883339 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955758821 LUMO = 0.0678670470933797 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796088 Ecoul = 28.43300314818059 +cycle= 28 E= -74.8189772697803 delta_E= -7.11e-14 |g|= 1.48e-10 |ddm|= 5.16e-10 + CPU time for cycle= 28 32.31 sec, wall time 8.11 sec +diis-norm(errvec)=2.07537e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465203505 LUMO (B1u) = 0.0642921082307111 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830894894 LUMO = 0.0931624862784917 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003846803 LUMO = 0.0642921082307111 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003846806 LUMO = 0.064292108230829 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631075e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465203505 LUMO = 0.0671275531091233 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462217856 LUMO = 0.0992252818839511 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955759177 LUMO = 0.067867047093309 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041795296 Ecoul = 28.43300314817275 +cycle= 29 E= -74.8189772697802 delta_E= 7.11e-14 |g|= 1.18e-10 |ddm|= 2.99e-10 + CPU time for cycle= 29 32.09 sec, wall time 8.06 sec +diis-norm(errvec)=1.69348e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465206364 LUMO (B1u) = 0.0642921082310118 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830894055 LUMO = 0.0931624862781049 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003835377 LUMO = 0.0642921082310118 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.71106200383525 LUMO = 0.0642921082310406 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465206364 LUMO = 0.0671275531091861 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622178534 LUMO = 0.0992252818838382 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955759216 LUMO = 0.0678670470929622 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041795062 Ecoul = 28.433003148170293 +cycle= 30 E= -74.8189772697803 delta_E= -1.14e-13 |g|= 9.75e-11 |ddm|= 6.41e-10 + CPU time for cycle= 30 32.32 sec, wall time 8.12 sec +diis-norm(errvec)=1.36194e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465211868 LUMO (B2u) = 0.0642921082311642 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893614 LUMO = 0.0931624862789602 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003826936 LUMO = 0.064292108231295 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003826655 LUMO = 0.0642921082311642 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465211868 LUMO = 0.0671275531087785 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622178481 LUMO = 0.099225281884991 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955758242 LUMO = 0.0678670470925449 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041795028 Ecoul = 28.433003148169977 +cycle= 31 E= -74.8189772697803 delta_E= 2.84e-14 |g|= 8.3e-11 |ddm|= 2.15e-10 + CPU time for cycle= 31 32.35 sec, wall time 8.13 sec +diis-norm(errvec)=1.18229e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046522055 LUMO (B2u) = 0.0642921082312899 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893585 LUMO = 0.0931624862788055 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003821596 LUMO = 0.0642921082315419 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003821779 LUMO = 0.0642921082312899 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046522055 LUMO = 0.067127553108703 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622178652 LUMO = 0.0992252818847135 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955754726 LUMO = 0.0678670470922588 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041795187 Ecoul = 28.43300314817153 +cycle= 32 E= -74.8189772697803 delta_E= -2.84e-14 |g|= 8.71e-11 |ddm|= 2.69e-10 + CPU time for cycle= 32 32.48 sec, wall time 8.16 sec +diis-norm(errvec)=1.24792e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465232362 LUMO (B2u) = 0.0642921082312667 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893665 LUMO = 0.0931624862790725 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003819053 LUMO = 0.0642921082314251 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003819064 LUMO = 0.0642921082312667 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465232362 LUMO = 0.0671275531085052 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622178633 LUMO = 0.0992252818848585 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955748555 LUMO = 0.0678670470922169 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519804179542 Ecoul = 28.43300314817393 +cycle= 33 E= -74.8189772697803 delta_E= 5.68e-14 |g|= 6.71e-11 |ddm|= 5.1e-10 + CPU time for cycle= 33 32.46 sec, wall time 8.15 sec +diis-norm(errvec)=9.46712e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465238074 LUMO (B2u) = 0.0642921082314627 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893558 LUMO = 0.0931624862790959 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003817479 LUMO = 0.0642921082314794 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003817418 LUMO = 0.0642921082314627 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465238074 LUMO = 0.0671275531081983 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622178737 LUMO = 0.0992252818838643 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955746915 LUMO = 0.0678670470919747 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041795957 Ecoul = 28.433003148179267 +cycle= 34 E= -74.8189772697803 delta_E= -2.84e-14 |g|= 4.88e-11 |ddm|= 3.6e-10 + CPU time for cycle= 34 32.33 sec, wall time 8.12 sec +diis-norm(errvec)=6.53988e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465241759 LUMO (B1u) = 0.0642921082316271 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893632 LUMO = 0.0931624862786046 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003816075 LUMO = 0.0642921082316271 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003815741 LUMO = 0.0642921082316931 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465241759 LUMO = 0.0671275531081426 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622178887 LUMO = 0.0992252818842094 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747216 LUMO = 0.0678670470921034 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796324 Ecoul = 28.43300314818289 +cycle= 35 E= -74.8189772697803 delta_E= -4.26e-14 |g|= 5.97e-11 |ddm|= 4.67e-10 + CPU time for cycle= 35 32.36 sec, wall time 8.13 sec +diis-norm(errvec)=8.50169e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465243995 LUMO (B2u) = 0.0642921082315348 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893492 LUMO = 0.0931624862788956 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003813582 LUMO = 0.0642921082318611 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003813256 LUMO = 0.0642921082315348 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465243995 LUMO = 0.0671275531079247 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462217914 LUMO = 0.0992252818843053 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955748273 LUMO = 0.0678670470920634 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796678 Ecoul = 28.43300314818655 +cycle= 36 E= -74.8189772697802 delta_E= 1.28e-13 |g|= 4.96e-11 |ddm|= 4e-10 + CPU time for cycle= 36 32.28 sec, wall time 8.11 sec +diis-norm(errvec)=5.20889e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465246191 LUMO (B2u) = 0.0642921082315786 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893388 LUMO = 0.0931624862790013 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003811486 LUMO = 0.0642921082317217 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003811163 LUMO = 0.0642921082315786 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465246191 LUMO = 0.0671275531077733 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179127 LUMO = 0.0992252818845914 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955748989 LUMO = 0.0678670470919791 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796745 Ecoul = 28.433003148187098 +cycle= 37 E= -74.8189772697803 delta_E= -1.28e-13 |g|= 4.18e-11 |ddm|= 1.28e-10 + CPU time for cycle= 37 32.40 sec, wall time 8.14 sec +diis-norm(errvec)=5.0659e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465248258 LUMO (B2u) = 0.0642921082316479 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893357 LUMO = 0.0931624862791151 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003809494 LUMO = 0.0642921082318979 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003809398 LUMO = 0.0642921082316479 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465248258 LUMO = 0.0671275531078974 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179146 LUMO = 0.0992252818842116 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955748915 LUMO = 0.0678670470920158 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519804179675 Ecoul = 28.433003148187183 +cycle= 38 E= -74.8189772697803 delta_E= 2.84e-14 |g|= 5.46e-11 |ddm|= 1.23e-10 + CPU time for cycle= 38 32.34 sec, wall time 8.12 sec +diis-norm(errvec)=6.11615e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465250062 LUMO (B1u) = 0.0642921082317429 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893253 LUMO = 0.0931624862788614 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003807954 LUMO = 0.0642921082317429 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003807978 LUMO = 0.0642921082318435 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465250062 LUMO = 0.0671275531075253 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179106 LUMO = 0.0992252818847176 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955748204 LUMO = 0.0678670470918776 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519804179687 Ecoul = 28.433003148188348 +cycle= 39 E= -74.8189772697803 delta_E= -2.84e-14 |g|= 6.76e-11 |ddm|= 6.51e-10 + CPU time for cycle= 39 32.48 sec, wall time 8.16 sec +diis-norm(errvec)=7.73238e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465251626 LUMO (B2u) = 0.0642921082316732 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893203 LUMO = 0.0931624862792784 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003806884 LUMO = 0.0642921082320862 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003806704 LUMO = 0.0642921082316732 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465251626 LUMO = 0.067127553107703 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179132 LUMO = 0.0992252818847184 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.52168995574753 LUMO = 0.0678670470922293 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519804179662 Ecoul = 28.433003148185904 +cycle= 40 E= -74.8189772697803 delta_E= 5.68e-14 |g|= 3.94e-11 |ddm|= 4.46e-10 + CPU time for cycle= 40 32.29 sec, wall time 8.11 sec +diis-norm(errvec)=4.92547e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465253135 LUMO (B2u) = 0.064292108231637 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893217 LUMO = 0.0931624862794207 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003806083 LUMO = 0.0642921082319407 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003805774 LUMO = 0.064292108231637 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465253135 LUMO = 0.067127553107477 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179209 LUMO = 0.099225281884522 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747083 LUMO = 0.0678670470919747 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796737 Ecoul = 28.433003148187062 +cycle= 41 E= -74.8189772697803 delta_E= -1.42e-14 |g|= 5.05e-11 |ddm|= 4.45e-10 + CPU time for cycle= 41 32.20 sec, wall time 8.09 sec +diis-norm(errvec)=7.32967e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465253925 LUMO (B2u) = 0.064292108231712 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893135 LUMO = 0.0931624862801112 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003805125 LUMO = 0.0642921082319197 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003804849 LUMO = 0.064292108231712 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465253925 LUMO = 0.0671275531075547 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179159 LUMO = 0.0992252818840494 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747155 LUMO = 0.0678670470917412 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519804179648 Ecoul = 28.43300314818449 +cycle= 42 E= -74.8189772697803 delta_E= 0 |g|= 7.39e-11 |ddm|= 6.74e-10 + CPU time for cycle= 42 32.47 sec, wall time 8.16 sec +diis-norm(errvec)=1.26148e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465254672 LUMO (B2u) = 0.0642921082318582 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893141 LUMO = 0.0931624862790043 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003804402 LUMO = 0.0642921082321295 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003804079 LUMO = 0.0642921082318582 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465254672 LUMO = 0.0671275531072809 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462217916 LUMO = 0.0992252818851214 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747243 LUMO = 0.0678670470918329 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796651 Ecoul = 28.433003148186295 +cycle= 43 E= -74.8189772697802 delta_E= 8.53e-14 |g|= 4.55e-11 |ddm|= 4.93e-10 + CPU time for cycle= 43 32.49 sec, wall time 8.16 sec +diis-norm(errvec)=5.81125e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465255425 LUMO (B1u) = 0.0642921082318665 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893074 LUMO = 0.093162486279693 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003803626 LUMO = 0.0642921082318665 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003803578 LUMO = 0.0642921082319068 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465255425 LUMO = 0.0671275531076995 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179246 LUMO = 0.0992252818851856 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747309 LUMO = 0.0678670470917376 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796637 Ecoul = 28.433003148186096 +cycle= 44 E= -74.8189772697803 delta_E= -5.68e-14 |g|= 4.37e-11 |ddm|= 2.2e-10 + CPU time for cycle= 44 32.43 sec, wall time 8.15 sec +diis-norm(errvec)=6.52147e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465255989 LUMO (B2u) = 0.0642921082316189 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893093 LUMO = 0.0931624862799151 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.71106200380321 LUMO = 0.0642921082319893 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003803111 LUMO = 0.0642921082316189 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465255989 LUMO = 0.0671275531074817 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179376 LUMO = 0.0992252818845828 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747381 LUMO = 0.0678670470919305 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796665 Ecoul = 28.43300314818638 +cycle= 45 E= -74.8189772697803 delta_E= 0 |g|= 4.78e-11 |ddm|= 3.47e-10 + CPU time for cycle= 45 32.29 sec, wall time 8.11 sec +diis-norm(errvec)=4.88164e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465256509 LUMO (B1u) = 0.0642921082318999 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893018 LUMO = 0.0931624862795129 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003802712 LUMO = 0.0642921082318999 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003802432 LUMO = 0.0642921082320544 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465256509 LUMO = 0.0671275531077379 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179234 LUMO = 0.0992252818839848 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747268 LUMO = 0.067867047091915 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519804179654 Ecoul = 28.43300314818511 +cycle= 46 E= -74.8189772697803 delta_E= -1.42e-14 |g|= 9.46e-11 |ddm|= 6.99e-10 + CPU time for cycle= 46 32.49 sec, wall time 8.16 sec +diis-norm(errvec)=1.08751e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465256989 LUMO (B1u) = 0.0642921082319293 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893125 LUMO = 0.0931624862793606 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003802351 LUMO = 0.0642921082319293 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003802281 LUMO = 0.0642921082319645 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465256989 LUMO = 0.0671275531074546 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179202 LUMO = 0.0992252818849472 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747277 LUMO = 0.0678670470916955 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796673 Ecoul = 28.43300314818643 +cycle= 47 E= -74.8189772697803 delta_E= -1.42e-14 |g|= 4e-11 |ddm|= 2.89e-10 + CPU time for cycle= 47 32.56 sec, wall time 8.18 sec +diis-norm(errvec)=4.35827e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465257518 LUMO (B1u) = 0.0642921082314257 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893036 LUMO = 0.09316248627893 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.71106200380235 LUMO = 0.0642921082314257 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003802021 LUMO = 0.0642921082319411 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465257518 LUMO = 0.0671275531072918 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179346 LUMO = 0.099225281884357 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747352 LUMO = 0.0678670470919061 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796818 Ecoul = 28.433003148187822 +cycle= 48 E= -74.8189772697804 delta_E= -5.68e-14 |g|= 1.05e-10 |ddm|= 5.2e-10 + CPU time for cycle= 48 32.51 sec, wall time 8.16 sec +diis-norm(errvec)=1.48254e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465257636 LUMO (B2u) = 0.0642921082316524 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893035 LUMO = 0.093162486279644 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003801938 LUMO = 0.064292108232068 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003801894 LUMO = 0.0642921082316524 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465257636 LUMO = 0.0671275531075769 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179295 LUMO = 0.0992252818845242 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747361 LUMO = 0.0678670470922135 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796646 Ecoul = 28.433003148186074 +cycle= 49 E= -74.8189772697804 delta_E= -2.84e-14 |g|= 5.3e-11 |ddm|= 7.74e-10 + CPU time for cycle= 49 32.39 sec, wall time 8.14 sec +diis-norm(errvec)=8.55502e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465257995 LUMO (B2u) = 0.0642921082317669 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893011 LUMO = 0.093162486279712 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003801817 LUMO = 0.0642921082320297 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003801675 LUMO = 0.0642921082317669 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465257995 LUMO = 0.0671275531073271 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179252 LUMO = 0.0992252818842398 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747458 LUMO = 0.0678670470916389 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796781 Ecoul = 28.43300314818749 +cycle= 50 E= -74.8189772697803 delta_E= 5.68e-14 |g|= 2.6e-11 |ddm|= 4.69e-10 + CPU time for cycle= 50 32.59 sec, wall time 8.19 sec +diis-norm(errvec)=4.6874e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258111 LUMO (B1u) = 0.0642921082317803 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892883 LUMO = 0.0931624862782691 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003801515 LUMO = 0.0642921082317803 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003801292 LUMO = 0.0642921082318102 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258111 LUMO = 0.0671275531074468 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462217939 LUMO = 0.0992252818844558 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747545 LUMO = 0.0678670470917376 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796659 Ecoul = 28.433003148186316 +cycle= 51 E= -74.8189772697803 delta_E= 5.68e-14 |g|= 6.55e-11 |ddm|= 4.05e-10 + CPU time for cycle= 51 32.41 sec, wall time 8.14 sec +diis-norm(errvec)=1.03404e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258102 LUMO (B1u) = 0.0642921082318149 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893039 LUMO = 0.0931624862798437 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003801638 LUMO = 0.0642921082318149 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003801379 LUMO = 0.064292108231954 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258102 LUMO = 0.0671275531077413 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462217931 LUMO = 0.099225281884669 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.52168995574763 LUMO = 0.0678670470916261 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796821 Ecoul = 28.43300314818783 +cycle= 52 E= -74.8189772697804 delta_E= -1.14e-13 |g|= 6.37e-11 |ddm|= 5.89e-10 + CPU time for cycle= 52 32.37 sec, wall time 8.13 sec +diis-norm(errvec)=8.11293e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046525839 LUMO (B1u) = 0.0642921082317356 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892989 LUMO = 0.0931624862793738 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003801441 LUMO = 0.0642921082317356 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003801178 LUMO = 0.0642921082321042 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046525839 LUMO = 0.0671275531072417 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179221 LUMO = 0.0992252818841198 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747594 LUMO = 0.067867047091564 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796686 Ecoul = 28.433003148186547 +cycle= 53 E= -74.8189772697803 delta_E= 7.11e-14 |g|= 7.46e-11 |ddm|= 4.38e-10 + CPU time for cycle= 53 32.34 sec, wall time 8.12 sec +diis-norm(errvec)=1.13321e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258472 LUMO (B2u) = 0.0642921082318686 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892936 LUMO = 0.093162486279026 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003801279 LUMO = 0.0642921082320206 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003801097 LUMO = 0.0642921082318686 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258472 LUMO = 0.0671275531075379 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179275 LUMO = 0.0992252818845403 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.52168995574756 LUMO = 0.0678670470920689 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796628 Ecoul = 28.43300314818594 +cycle= 54 E= -74.8189772697803 delta_E= -1.42e-14 |g|= 7.77e-11 |ddm|= 6.54e-10 + CPU time for cycle= 54 32.36 sec, wall time 8.13 sec +diis-norm(errvec)=1.23421e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046525862 LUMO (B2u) = 0.0642921082319396 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893003 LUMO = 0.0931624862793497 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003801109 LUMO = 0.0642921082320986 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003801021 LUMO = 0.0642921082319396 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046525862 LUMO = 0.0671275531076815 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179315 LUMO = 0.0992252818845475 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747616 LUMO = 0.067867047091767 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796882 Ecoul = 28.433003148188448 +cycle= 55 E= -74.8189772697804 delta_E= -4.26e-14 |g|= 5.9e-11 |ddm|= 6.72e-10 + CPU time for cycle= 55 32.33 sec, wall time 8.12 sec +diis-norm(errvec)=6.21164e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258546 LUMO (B2u) = 0.0642921082319931 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893088 LUMO = 0.0931624862798081 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003801001 LUMO = 0.0642921082320661 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800907 LUMO = 0.0642921082319931 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258546 LUMO = 0.0671275531073287 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179467 LUMO = 0.0992252818843943 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747616 LUMO = 0.0678670470916476 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796784 Ecoul = 28.433003148187602 +cycle= 56 E= -74.8189772697802 delta_E= 1.28e-13 |g|= 3.52e-11 |ddm|= 7.02e-10 + CPU time for cycle= 56 32.63 sec, wall time 8.20 sec +diis-norm(errvec)=5.60759e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258748 LUMO (B1u) = 0.0642921082319617 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893075 LUMO = 0.0931624862791727 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800917 LUMO = 0.0642921082319617 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800837 LUMO = 0.0642921082320251 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258748 LUMO = 0.067127553107436 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179365 LUMO = 0.0992252818849416 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747561 LUMO = 0.0678670470918558 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796749 Ecoul = 28.433003148187236 +cycle= 57 E= -74.8189772697802 delta_E= 0 |g|= 1.23e-11 |ddm|= 3.61e-10 + CPU time for cycle= 57 32.52 sec, wall time 8.17 sec +diis-norm(errvec)=1.78519e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258703 LUMO (B1u) = 0.0642921082319828 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892961 LUMO = 0.0931624862790624 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800677 LUMO = 0.0642921082319828 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800675 LUMO = 0.0642921082321537 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258703 LUMO = 0.0671275531073594 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462217935 LUMO = 0.0992252818845907 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747668 LUMO = 0.0678670470916641 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796492 Ecoul = 28.433003148184625 +cycle= 58 E= -74.8189772697803 delta_E= -4.26e-14 |g|= 6.06e-11 |ddm|= 2.72e-10 + CPU time for cycle= 58 32.55 sec, wall time 8.18 sec +diis-norm(errvec)=6.70721e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258693 LUMO (B2u) = 0.0642921082319903 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893013 LUMO = 0.0931624862791565 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800693 LUMO = 0.0642921082319925 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800637 LUMO = 0.0642921082319903 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258693 LUMO = 0.0671275531075858 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179257 LUMO = 0.0992252818847769 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747552 LUMO = 0.0678670470917121 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519804179673 Ecoul = 28.433003148186952 +cycle= 59 E= -74.8189772697803 delta_E= -5.68e-14 |g|= 9.4e-11 |ddm|= 2.11e-10 + CPU time for cycle= 59 32.62 sec, wall time 8.19 sec +diis-norm(errvec)=1.22268e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258833 LUMO (B2u) = 0.0642921082318669 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892954 LUMO = 0.093162486279417 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800848 LUMO = 0.0642921082320472 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800708 LUMO = 0.0642921082318669 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258833 LUMO = 0.0671275531073895 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179378 LUMO = 0.0992252818845343 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747656 LUMO = 0.0678670470921335 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796614 Ecoul = 28.433003148185918 +cycle= 60 E= -74.8189772697802 delta_E= 1.28e-13 |g|= 3.05e-11 |ddm|= 3.52e-10 + CPU time for cycle= 60 32.73 sec, wall time 8.22 sec +diis-norm(errvec)=3.5442e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258895 LUMO (B1u) = 0.0642921082320152 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892991 LUMO = 0.0931624862792084 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800745 LUMO = 0.0642921082320152 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800756 LUMO = 0.0642921082320442 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258895 LUMO = 0.0671275531074808 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462217932 LUMO = 0.0992252818843976 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.52168995574756 LUMO = 0.0678670470918611 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796916 Ecoul = 28.433003148188813 +cycle= 61 E= -74.8189772697803 delta_E= -1.28e-13 |g|= 4.77e-11 |ddm|= 2.64e-10 + CPU time for cycle= 61 32.77 sec, wall time 8.24 sec +diis-norm(errvec)=7.47249e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046525881 LUMO (B2u) = 0.0642921082318724 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892891 LUMO = 0.0931624862790342 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800739 LUMO = 0.0642921082319431 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800506 LUMO = 0.0642921082318724 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046525881 LUMO = 0.0671275531075277 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179369 LUMO = 0.0992252818849877 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.52168995574772 LUMO = 0.0678670470920272 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796764 Ecoul = 28.43300314818734 +cycle= 62 E= -74.8189772697803 delta_E= 4.26e-14 |g|= 1.98e-11 |ddm|= 3.62e-10 + CPU time for cycle= 62 32.61 sec, wall time 8.19 sec +diis-norm(errvec)=3.34096e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258658 LUMO (B2u) = 0.0642921082317727 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892991 LUMO = 0.0931624862806062 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800828 LUMO = 0.0642921082319362 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800372 LUMO = 0.0642921082317727 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258658 LUMO = 0.0671275531072694 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179247 LUMO = 0.099225281884844 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747704 LUMO = 0.0678670470919103 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796834 Ecoul = 28.433003148188043 +cycle= 63 E= -74.8189772697803 delta_E= 0 |g|= 2.82e-11 |ddm|= 4.14e-10 + CPU time for cycle= 63 32.83 sec, wall time 8.25 sec +diis-norm(errvec)=3.6809e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258847 LUMO (B1u) = 0.0642921082318215 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892948 LUMO = 0.093162486279313 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800721 LUMO = 0.0642921082318215 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800378 LUMO = 0.0642921082319844 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258847 LUMO = 0.0671275531073747 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179398 LUMO = 0.0992252818846747 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747643 LUMO = 0.0678670470918187 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796713 Ecoul = 28.433003148186856 +cycle= 64 E= -74.8189772697803 delta_E= 2.84e-14 |g|= 6.87e-11 |ddm|= 6.18e-10 + CPU time for cycle= 64 32.70 sec, wall time 8.22 sec +diis-norm(errvec)=8.98554e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258895 LUMO (B1u) = 0.06429210823175 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892999 LUMO = 0.0931624862794025 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800693 LUMO = 0.06429210823175 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800276 LUMO = 0.0642921082319759 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258895 LUMO = 0.0671275531075048 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179257 LUMO = 0.0992252818847685 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747639 LUMO = 0.0678670470918337 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796426 Ecoul = 28.43300314818402 +cycle= 65 E= -74.8189772697802 delta_E= 2.84e-14 |g|= 5.19e-11 |ddm|= 3.55e-10 + CPU time for cycle= 65 32.56 sec, wall time 8.18 sec +diis-norm(errvec)=9.16001e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258837 LUMO (B1u) = 0.0642921082319835 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892979 LUMO = 0.0931624862789923 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800881 LUMO = 0.0642921082319835 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800654 LUMO = 0.0642921082320459 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258837 LUMO = 0.0671275531071997 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179392 LUMO = 0.0992252818847669 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747846 LUMO = 0.0678670470917062 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796716 Ecoul = 28.433003148186913 +cycle= 66 E= -74.8189772697802 delta_E= 0 |g|= 6.02e-11 |ddm|= 2.81e-10 + CPU time for cycle= 66 32.39 sec, wall time 8.13 sec +diis-norm(errvec)=6.54736e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258973 LUMO (B1u) = 0.0642921082317735 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892983 LUMO = 0.0931624862789608 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800642 LUMO = 0.0642921082317735 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800467 LUMO = 0.0642921082319206 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258973 LUMO = 0.067127553107512 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179238 LUMO = 0.0992252818847215 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747714 LUMO = 0.0678670470919086 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796838 Ecoul = 28.433003148188035 +cycle= 67 E= -74.8189772697803 delta_E= -9.95e-14 |g|= 4.45e-11 |ddm|= 3.36e-10 + CPU time for cycle= 67 32.45 sec, wall time 8.15 sec +diis-norm(errvec)=5.84766e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258937 LUMO (B2u) = 0.0642921082318912 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893005 LUMO = 0.0931624862795115 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800372 LUMO = 0.064292108231941 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800262 LUMO = 0.0642921082318912 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258937 LUMO = 0.0671275531072943 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462217942 LUMO = 0.0992252818847122 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.52168995574772 LUMO = 0.0678670470917251 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796727 Ecoul = 28.433003148187005 +cycle= 68 E= -74.8189772697803 delta_E= 7.11e-14 |g|= 6.02e-11 |ddm|= 5.55e-10 + CPU time for cycle= 68 32.45 sec, wall time 8.15 sec +diis-norm(errvec)=7.9889e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046525887 LUMO (B2u) = 0.0642921082320827 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892892 LUMO = 0.0931624862786169 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800601 LUMO = 0.0642921082321604 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800452 LUMO = 0.0642921082320827 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046525887 LUMO = 0.0671275531075238 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179377 LUMO = 0.0992252818849392 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747719 LUMO = 0.0678670470917748 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519804179678 Ecoul = 28.4330031481875 +cycle= 69 E= -74.8189772697803 delta_E= -2.84e-14 |g|= 6.07e-11 |ddm|= 3.29e-10 + CPU time for cycle= 69 32.42 sec, wall time 8.14 sec +diis-norm(errvec)=7.28804e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258998 LUMO (B2u) = 0.0642921082319747 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892887 LUMO = 0.0931624862799112 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800732 LUMO = 0.0642921082321243 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800362 LUMO = 0.0642921082319747 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258998 LUMO = 0.0671275531076257 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179382 LUMO = 0.0992252818842682 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747755 LUMO = 0.0678670470916542 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796672 Ecoul = 28.433003148186376 +cycle= 70 E= -74.8189772697803 delta_E= -4.26e-14 |g|= 7.36e-11 |ddm|= 4.32e-10 + CPU time for cycle= 70 32.55 sec, wall time 8.18 sec +diis-norm(errvec)=8.12905e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465259081 LUMO (B1u) = 0.0642921082318568 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893031 LUMO = 0.0931624862784054 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800643 LUMO = 0.0642921082318568 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800494 LUMO = 0.0642921082321365 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465259081 LUMO = 0.0671275531072926 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179393 LUMO = 0.0992252818847885 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747713 LUMO = 0.0678670470915056 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796735 Ecoul = 28.433003148187 +cycle= 71 E= -74.8189772697803 delta_E= 0 |g|= 6.39e-11 |ddm|= 2.99e-10 + CPU time for cycle= 71 32.44 sec, wall time 8.15 sec +diis-norm(errvec)=8.08796e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258982 LUMO (B1u) = 0.0642921082320674 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892981 LUMO = 0.0931624862793864 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800667 LUMO = 0.0642921082320674 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800394 LUMO = 0.0642921082321603 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258982 LUMO = 0.0671275531075632 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179356 LUMO = 0.099225281884844 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747637 LUMO = 0.0678670470917357 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796682 Ecoul = 28.433003148186494 +cycle= 72 E= -74.8189772697803 delta_E= 1.42e-14 |g|= 9.43e-11 |ddm|= 6.39e-10 + CPU time for cycle= 72 32.36 sec, wall time 8.13 sec +diis-norm(errvec)=1.43292e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258994 LUMO (B1u) = 0.0642921082318294 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893085 LUMO = 0.0931624862789411 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.71106200380078 LUMO = 0.0642921082318294 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.71106200380056 LUMO = 0.0642921082319804 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258994 LUMO = 0.0671275531072309 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179318 LUMO = 0.099225281884281 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747924 LUMO = 0.0678670470920539 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796706 Ecoul = 28.43300314818677 +cycle= 73 E= -74.8189772697803 delta_E= 4.26e-14 |g|= 2.94e-11 |ddm|= 3.73e-10 + CPU time for cycle= 73 32.37 sec, wall time 8.13 sec +diis-norm(errvec)=5.32074e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258844 LUMO (B1u) = 0.06429210823183 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892966 LUMO = 0.0931624862791991 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800608 LUMO = 0.06429210823183 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800523 LUMO = 0.0642921082322048 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258844 LUMO = 0.0671275531072566 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179281 LUMO = 0.0992252818843792 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747692 LUMO = 0.067867047091945 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796698 Ecoul = 28.43300314818669 +cycle= 74 E= -74.8189772697803 delta_E= 0 |g|= 4.2e-11 |ddm|= 1.81e-10 + CPU time for cycle= 74 32.45 sec, wall time 8.17 sec +diis-norm(errvec)=5.78692e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258811 LUMO (B2u) = 0.0642921082320671 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893059 LUMO = 0.0931624862796624 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800814 LUMO = 0.0642921082321281 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800362 LUMO = 0.0642921082320671 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258811 LUMO = 0.0671275531075553 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179402 LUMO = 0.099225281884816 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747537 LUMO = 0.0678670470918571 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796946 Ecoul = 28.433003148189243 +cycle= 75 E= -74.8189772697802 delta_E= 7.11e-14 |g|= 8.26e-11 |ddm|= 5.57e-10 + CPU time for cycle= 75 32.24 sec, wall time 8.10 sec +diis-norm(errvec)=9.98187e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046525892 LUMO (B1u) = 0.0642921082318502 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892922 LUMO = 0.0931624862794458 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800634 LUMO = 0.0642921082318502 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800454 LUMO = 0.0642921082319497 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046525892 LUMO = 0.0671275531071708 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179348 LUMO = 0.0992252818840681 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747746 LUMO = 0.0678670470917983 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796644 Ecoul = 28.433003148186163 +cycle= 76 E= -74.8189772697803 delta_E= -5.68e-14 |g|= 5.61e-11 |ddm|= 7.03e-10 + CPU time for cycle= 76 32.34 sec, wall time 8.12 sec +diis-norm(errvec)=9.27453e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258866 LUMO (B2u) = 0.0642921082319815 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892969 LUMO = 0.0931624862793636 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.71106200380063 LUMO = 0.0642921082321341 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800402 LUMO = 0.0642921082319815 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258866 LUMO = 0.067127553107795 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179375 LUMO = 0.0992252818847088 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747753 LUMO = 0.0678670470917788 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796556 Ecoul = 28.43300314818525 +cycle= 77 E= -74.8189772697803 delta_E= -2.84e-14 |g|= 2.69e-11 |ddm|= 2.58e-10 + CPU time for cycle= 77 32.13 sec, wall time 8.07 sec +diis-norm(errvec)=4.93695e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258854 LUMO (B2u) = 0.0642921082319129 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893028 LUMO = 0.093162486278428 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800613 LUMO = 0.0642921082320217 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800469 LUMO = 0.0642921082319129 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258854 LUMO = 0.0671275531073753 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179296 LUMO = 0.0992252818845291 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747722 LUMO = 0.0678670470920142 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796864 Ecoul = 28.433003148188398 +cycle= 78 E= -74.8189772697802 delta_E= 5.68e-14 |g|= 7.79e-11 |ddm|= 5.34e-10 + CPU time for cycle= 78 32.30 sec, wall time 8.11 sec +diis-norm(errvec)=1.03422e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258683 LUMO (B1u) = 0.0642921082317427 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892908 LUMO = 0.0931624862794034 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800481 LUMO = 0.0642921082317427 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800295 LUMO = 0.0642921082318884 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258683 LUMO = 0.0671275531073999 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179392 LUMO = 0.0992252818845817 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747865 LUMO = 0.0678670470920914 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.251980417966 Ecoul = 28.433003148185577 +cycle= 79 E= -74.8189772697804 delta_E= -1.71e-13 |g|= 4.65e-11 |ddm|= 4.47e-10 + CPU time for cycle= 79 32.18 sec, wall time 8.08 sec +diis-norm(errvec)=6.25436e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258994 LUMO (B1u) = 0.0642921082319956 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893056 LUMO = 0.0931624862793193 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800675 LUMO = 0.0642921082319956 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800295 LUMO = 0.0642921082321776 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258994 LUMO = 0.0671275531075083 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179265 LUMO = 0.0992252818843669 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.52168995574789 LUMO = 0.0678670470920587 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796571 Ecoul = 28.433003148185378 +cycle= 80 E= -74.8189772697803 delta_E= 8.53e-14 |g|= 5.7e-11 |ddm|= 2.27e-10 + CPU time for cycle= 80 32.12 sec, wall time 8.07 sec +diis-norm(errvec)=9.05039e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258806 LUMO (B2u) = 0.0642921082318359 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893078 LUMO = 0.0931624862789144 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800681 LUMO = 0.0642921082320091 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.71106200380045 LUMO = 0.0642921082318359 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258806 LUMO = 0.0671275531076726 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179277 LUMO = 0.0992252818846467 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747736 LUMO = 0.067867047091796 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796835 Ecoul = 28.433003148188035 +cycle= 81 E= -74.8189772697803 delta_E= 1.42e-14 |g|= 4.4e-11 |ddm|= 3.21e-10 + CPU time for cycle= 81 32.11 sec, wall time 8.06 sec +diis-norm(errvec)=4.61427e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465259007 LUMO (B1u) = 0.0642921082320967 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892956 LUMO = 0.0931624862792116 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800534 LUMO = 0.0642921082320967 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800397 LUMO = 0.0642921082321426 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465259007 LUMO = 0.0671275531076748 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179432 LUMO = 0.0992252818845994 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747941 LUMO = 0.0678670470918599 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796754 Ecoul = 28.433003148187247 +cycle= 82 E= -74.8189772697803 delta_E= 1.42e-14 |g|= 7.31e-11 |ddm|= 5.46e-10 + CPU time for cycle= 82 32.26 sec, wall time 8.10 sec +diis-norm(errvec)=1.12322e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258777 LUMO (B2u) = 0.0642921082318474 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893014 LUMO = 0.0931624862791088 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800688 LUMO = 0.0642921082320732 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800225 LUMO = 0.0642921082318474 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258777 LUMO = 0.0671275531075354 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179307 LUMO = 0.099225281884535 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.52168995574784 LUMO = 0.0678670470917885 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796705 Ecoul = 28.433003148186685 +cycle= 83 E= -74.8189772697804 delta_E= -5.68e-14 |g|= 4.85e-11 |ddm|= 3.67e-10 + CPU time for cycle= 83 32.18 sec, wall time 8.08 sec +diis-norm(errvec)=5.20936e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258708 LUMO (B1u) = 0.0642921082319298 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892998 LUMO = 0.0931624862786782 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.71106200380071 LUMO = 0.0642921082319298 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800525 LUMO = 0.0642921082323216 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258708 LUMO = 0.0671275531074536 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179289 LUMO = 0.0992252818846143 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747857 LUMO = 0.0678670470918141 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796705 Ecoul = 28.433003148186646 +cycle= 84 E= -74.8189772697804 delta_E= -4.26e-14 |g|= 2.15e-11 |ddm|= 1.95e-10 + CPU time for cycle= 84 32.33 sec, wall time 8.12 sec +diis-norm(errvec)=4.26755e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046525902 LUMO (B1u) = 0.0642921082320813 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182883089308 LUMO = 0.0931624862795893 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800622 LUMO = 0.0642921082320813 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800472 LUMO = 0.0642921082321527 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046525902 LUMO = 0.0671275531075746 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462217927 LUMO = 0.0992252818844618 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747762 LUMO = 0.0678670470918409 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796702 Ecoul = 28.433003148186618 +cycle= 85 E= -74.8189772697804 delta_E= 0 |g|= 5.25e-11 |ddm|= 2.72e-10 + CPU time for cycle= 85 32.26 sec, wall time 8.10 sec +diis-norm(errvec)=6.45724e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258779 LUMO (B2u) = 0.0642921082319153 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892866 LUMO = 0.0931624862797877 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800619 LUMO = 0.0642921082319292 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800444 LUMO = 0.0642921082319153 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258779 LUMO = 0.0671275531076275 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179308 LUMO = 0.0992252818843351 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.52168995574795 LUMO = 0.0678670470917369 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796737 Ecoul = 28.43300314818715 +cycle= 86 E= -74.8189772697802 delta_E= 1.85e-13 |g|= 5.67e-11 |ddm|= 4.32e-10 + CPU time for cycle= 86 32.10 sec, wall time 8.06 sec +diis-norm(errvec)=8.64063e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465259138 LUMO (B1u) = 0.0642921082318841 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892991 LUMO = 0.0931624862792826 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800546 LUMO = 0.0642921082318841 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800284 LUMO = 0.0642921082320032 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465259138 LUMO = 0.0671275531073674 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179369 LUMO = 0.0992252818845022 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747898 LUMO = 0.0678670470918673 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796651 Ecoul = 28.433003148186142 +cycle= 87 E= -74.8189772697804 delta_E= -1.42e-13 |g|= 9.39e-11 |ddm|= 7.49e-10 + CPU time for cycle= 87 32.12 sec, wall time 8.07 sec +diis-norm(errvec)=1.31435e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258997 LUMO (B1u) = 0.0642921082317949 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182883089295 LUMO = 0.0931624862787185 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800662 LUMO = 0.0642921082317949 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800315 LUMO = 0.0642921082319425 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258997 LUMO = 0.0671275531075242 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179389 LUMO = 0.0992252818849279 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747899 LUMO = 0.0678670470918444 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796618 Ecoul = 28.433003148185797 +cycle= 88 E= -74.8189772697804 delta_E= -2.84e-14 |g|= 4.64e-11 |ddm|= 6.68e-10 + CPU time for cycle= 88 32.11 sec, wall time 8.06 sec +diis-norm(errvec)=4.75067e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046525903 LUMO (B1u) = 0.0642921082320468 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892989 LUMO = 0.0931624862792328 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800531 LUMO = 0.0642921082320468 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800373 LUMO = 0.0642921082320944 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046525903 LUMO = 0.0671275531074629 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179262 LUMO = 0.0992252818851516 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747862 LUMO = 0.0678670470917941 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796716 Ecoul = 28.433003148186796 +cycle= 89 E= -74.8189772697804 delta_E= 2.84e-14 |g|= 5.07e-11 |ddm|= 5.17e-10 + CPU time for cycle= 89 32.27 sec, wall time 8.10 sec +diis-norm(errvec)=7.32779e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258964 LUMO (B2u) = 0.0642921082320818 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892994 LUMO = 0.0931624862796566 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800502 LUMO = 0.0642921082322555 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.71106200380038 LUMO = 0.0642921082320818 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258964 LUMO = 0.0671275531075884 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179314 LUMO = 0.0992252818843869 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747759 LUMO = 0.0678670470917277 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796666 Ecoul = 28.4330031481864 +cycle= 90 E= -74.8189772697803 delta_E= 9.95e-14 |g|= 5.94e-11 |ddm|= 2.75e-10 + CPU time for cycle= 90 32.32 sec, wall time 8.12 sec +diis-norm(errvec)=7.80926e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258771 LUMO (B1u) = 0.064292108231871 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893008 LUMO = 0.09316248627878 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800642 LUMO = 0.064292108231871 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800386 LUMO = 0.0642921082320297 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258771 LUMO = 0.0671275531074233 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.0755462217936 LUMO = 0.0992252818849203 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747872 LUMO = 0.0678670470919975 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796716 Ecoul = 28.4330031481868 +cycle= 91 E= -74.8189772697804 delta_E= -9.95e-14 |g|= 3.81e-11 |ddm|= 3.45e-10 + CPU time for cycle= 91 32.29 sec, wall time 8.11 sec +diis-norm(errvec)=4.12057e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465258882 LUMO (B1u) = 0.0642921082318035 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893099 LUMO = 0.0931624862789242 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800356 LUMO = 0.0642921082318035 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800532 LUMO = 0.0642921082318849 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465258882 LUMO = 0.0671275531072417 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179323 LUMO = 0.0992252818839401 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747996 LUMO = 0.0678670470918753 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796796 Ecoul = 28.433003148187595 +cycle= 92 E= -74.8189772697804 delta_E= 0 |g|= 3.5e-11 |ddm|= 2.73e-10 + CPU time for cycle= 92 32.48 sec, wall time 8.16 sec +diis-norm(errvec)=4.27845e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465259093 LUMO (B2u) = 0.0642921082320278 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892954 LUMO = 0.0931624862795825 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.71106200380058 LUMO = 0.0642921082320444 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800464 LUMO = 0.0642921082320278 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465259093 LUMO = 0.0671275531075756 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179278 LUMO = 0.0992252818847364 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167589e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.52168995574778 LUMO = 0.067867047091622 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.2519804179659 Ecoul = 28.43300314818564 +cycle= 93 E= -74.8189772697802 delta_E= 1.14e-13 |g|= 4.35e-11 |ddm|= 3e-10 + CPU time for cycle= 93 32.56 sec, wall time 8.18 sec +diis-norm(errvec)=7.90736e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465259012 LUMO (B1u) = 0.0642921082319499 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893079 LUMO = 0.0931624862794844 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800563 LUMO = 0.0642921082319499 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800412 LUMO = 0.0642921082321934 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465259012 LUMO = 0.0671275531073781 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179297 LUMO = 0.0992252818846284 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747938 LUMO = 0.0678670470920862 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796764 Ecoul = 28.43300314818735 +cycle= 94 E= -74.8189772697803 delta_E= -4.26e-14 |g|= 3.46e-11 |ddm|= 2.84e-10 + CPU time for cycle= 94 32.56 sec, wall time 8.18 sec +diis-norm(errvec)=4.65716e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162046525897 LUMO (B2u) = 0.0642921082319198 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892977 LUMO = 0.0931624862794907 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800632 LUMO = 0.0642921082319886 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800359 LUMO = 0.0642921082319198 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046525897 LUMO = 0.0671275531074748 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179211 LUMO = 0.0992252818845917 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747995 LUMO = 0.0678670470920466 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796851 Ecoul = 28.43300314818822 +cycle= 95 E= -74.8189772697803 delta_E= 0 |g|= 6.55e-11 |ddm|= 4.7e-10 + CPU time for cycle= 95 32.42 sec, wall time 8.14 sec +diis-norm(errvec)=1.00745e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620465259028 LUMO (B1u) = 0.0642921082319934 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830893047 LUMO = 0.093162486279711 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800587 LUMO = 0.0642921082319934 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800445 LUMO = 0.0642921082323139 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.611620465259028 LUMO = 0.067127553107713 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179453 LUMO = 0.0992252818844522 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955748012 LUMO = 0.067867047091509 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796779 Ecoul = 28.433003148187456 +cycle= 96 E= -74.8189772697803 delta_E= -4.26e-14 |g|= 5.76e-11 |ddm|= 7.68e-11 + CPU time for cycle= 96 32.50 sec, wall time 8.16 sec +alpha HOMO (B3u) = -0.61162046525902 LUMO (B1u) = 0.0642921082319453 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828830892951 LUMO = 0.0931624862800038 + mo_energy = [-2.07074950e+01 -1.41828831e+00 9.31624863e-02 3.05020643e-01 + 3.13365764e-01 5.04327694e-01 9.00855665e-01 9.28489288e-01 + 1.69628174e+00 1.71243565e+00 1.71409907e+00 1.71795973e+00 + 2.08903101e+00 2.14073379e+00 4.39351169e+00 4.43009512e+00 + 4.44251949e+00 4.54820774e+00 4.61688690e+00 4.88859931e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 7.16249044e+00 + 9.69307620e+00 9.77115611e+00 9.78567688e+00 9.84390417e+00 + 9.86410362e+00 1.27871053e+01 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 1.67894747e+01 2.06298309e+01 2.07097239e+01 + 2.10536142e+01 2.11247810e+01 2.11489180e+01 3.09588480e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 3.90433004e+01 + 4.43134064e+01 4.43848378e+01 4.62314662e+01 4.63003596e+01 + 4.63234672e+01 6.88923187e+01 9.72602648e+01 9.73155410e+01 + 1.29038734e+02 1.29086900e+02 1.29102988e+02 1.43014368e+02 + 2.12310798e+02 2.12349213e+02 2.85501164e+02 3.57323006e+02 + 3.57350103e+02 3.57359144e+02 4.55981407e+02 4.56005792e+02 + 5.29592975e+02 5.29614303e+02 5.29627107e+02 5.29631376e+02 + 5.60815469e+02 9.78974882e+02 9.78988841e+02 9.88273201e+02 + 9.88285694e+02 9.88289861e+02 1.10747525e+03 2.17457171e+03 + 2.17457841e+03 2.25840954e+03 6.79183503e+03] +alpha-B1g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B2g nocc = 0 + mo_energy = [3.11216662e-01 9.21202301e-01 1.70563686e+00 1.71656666e+00 + 2.12709723e+00 4.41474938e+00 4.43940085e+00 4.59913831e+00 + 7.12733955e+00 7.14975645e+00 7.16107104e+00 9.75116001e+00 + 9.81938256e+00 9.85896333e+00 1.67318893e+01 1.67686404e+01 + 1.67871539e+01 2.06893655e+01 2.10949305e+01 2.11428588e+01 + 3.89716920e+01 3.90174431e+01 3.90404230e+01 4.43667644e+01 + 4.62715772e+01 4.63176834e+01 9.73016448e+01 1.29066814e+02 + 1.29098965e+02 2.12339585e+02 3.57338808e+02 3.57356883e+02 + 4.55999688e+02 5.29604703e+02 5.29621771e+02 5.29630309e+02 + 9.78985348e+02 9.88280487e+02 9.88288819e+02 2.17457674e+03] +alpha-B3g nocc = 0 + mo_energy = [3.05020643e-01 9.00855665e-01 1.69628174e+00 1.71243565e+00 + 2.08903101e+00 4.39351169e+00 4.43009512e+00 4.54820774e+00 + 7.11208804e+00 7.13991461e+00 7.15681965e+00 9.69307620e+00 + 9.78567688e+00 9.84390417e+00 1.67068326e+01 1.67525169e+01 + 1.67802005e+01 2.06298309e+01 2.10536142e+01 2.11247810e+01 + 3.89403980e+01 3.89973929e+01 3.90317973e+01 4.43134064e+01 + 4.62314662e+01 4.63003596e+01 9.72602648e+01 1.29038734e+02 + 1.29086900e+02 2.12310798e+02 3.57323006e+02 3.57350103e+02 + 4.55981407e+02 5.29592975e+02 5.29614303e+02 5.29627107e+02 + 9.78974882e+02 9.88273201e+02 9.88285694e+02 2.17457171e+03] +alpha-Au nocc = 0 + mo_energy = [6.89582158e-01 1.92736545e+00 3.39995433e+00 3.41548899e+00 + 4.31812575e+00 8.18287041e+00 8.21284734e+00 8.99179023e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.82469100e+01 + 1.82905295e+01 1.84723889e+01 2.72814582e+01 2.73201371e+01 + 2.73434923e+01 3.86989197e+01 4.15278421e+01 4.15758813e+01 + 9.19640094e+01 2.24972623e+02 2.25886832e+02 2.25913181e+02 + 5.46506195e+02 7.46821818e+02 7.46833837e+02 1.36204445e+03] +alpha-B1u nocc = 1 HOMO = -0.711062003800537 LUMO = 0.0642921082319453 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B2u nocc = 1 HOMO = -0.711062003800285 LUMO = 0.0642921082319603 + mo_energy = [-7.11062004e-01 6.42921082e-02 2.72746201e-01 6.83263065e-01 + 6.93335262e-01 8.17032447e-01 1.90978544e+00 1.93732774e+00 + 2.07382481e+00 3.38845700e+00 3.40898710e+00 3.41941056e+00 + 4.28631076e+00 4.33683697e+00 4.83372673e+00 8.16060184e+00 + 8.20031656e+00 8.22039401e+00 8.94821782e+00 9.01787994e+00 + 1.00668063e+01 1.00941780e+01 1.01126736e+01 1.01219986e+01 + 1.08651027e+01 1.82143845e+01 1.82723136e+01 1.83014886e+01 + 1.84229831e+01 1.85021039e+01 2.42974913e+01 2.72564803e+01 + 2.73026937e+01 2.73337474e+01 2.73493487e+01 3.86519274e+01 + 3.87271948e+01 4.14920063e+01 4.15558288e+01 4.15879379e+01 + 5.46752453e+01 9.19282506e+01 9.19855003e+01 1.21087569e+02 + 2.24949731e+02 2.24986370e+02 2.25867092e+02 2.25902198e+02 + 2.25919774e+02 2.61081576e+02 5.46493396e+02 5.46513870e+02 + 5.52564433e+02 7.46812808e+02 7.46828829e+02 7.46836843e+02 + 1.17536618e+03 1.36203847e+03 1.36204803e+03 2.58201441e+03] +alpha-B3u nocc = 1 HOMO = -0.61162046525902 LUMO = 0.0671275531076546 + mo_energy = [-6.11620465e-01 6.71275531e-02 2.84709325e-01 6.89582158e-01 + 6.94608004e-01 8.45505805e-01 1.92736545e+00 1.94083106e+00 + 2.12157892e+00 3.39995433e+00 3.41548899e+00 3.42072121e+00 + 4.31812575e+00 4.34311012e+00 4.89838875e+00 8.18287041e+00 + 8.21284734e+00 8.22291432e+00 8.99179023e+00 9.02658322e+00 + 1.00815784e+01 1.01045568e+01 1.01184956e+01 1.01231679e+01 + 1.09400197e+01 1.82469100e+01 1.82905295e+01 1.83051467e+01 + 1.84723889e+01 1.85120230e+01 2.43720985e+01 2.72814582e+01 + 2.73201371e+01 2.73434923e+01 2.73513023e+01 3.86989197e+01 + 3.87366334e+01 4.15278421e+01 4.15758813e+01 4.15919609e+01 + 5.47390185e+01 9.19640094e+01 9.19926699e+01 1.21135899e+02 + 2.24972623e+02 2.24990954e+02 2.25886832e+02 2.25913181e+02 + 2.25921972e+02 2.61114869e+02 5.46506195e+02 5.46516428e+02 + 5.52585388e+02 7.46821818e+02 7.46833837e+02 7.46837845e+02 + 1.17537804e+03 1.36204445e+03 1.36204923e+03 2.58202007e+03] +beta-Ag nocc = 2 HOMO = -1.07554622179377 LUMO = 0.0992252818847551 + mo_energy = [-2.06292101e+01 -1.07554622e+00 9.92252819e-02 3.10444010e-01 + 3.14148369e-01 5.31893401e-01 9.43040859e-01 9.47461483e-01 + 1.70211439e+00 1.71491161e+00 1.71919768e+00 1.77016547e+00 + 2.18418198e+00 2.19768255e+00 4.42070935e+00 4.44485073e+00 + 4.45278685e+00 4.67436122e+00 4.67879135e+00 4.95907020e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 7.16727597e+00 + 9.80645570e+00 9.82380455e+00 9.83927386e+00 9.87664402e+00 + 9.89015789e+00 1.28479734e+01 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 1.68032218e+01 2.07131905e+01 2.07510061e+01 + 2.11174849e+01 2.11651570e+01 2.11813230e+01 3.10001513e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 3.90641557e+01 + 4.43659393e+01 4.44118646e+01 4.62842480e+01 4.63346023e+01 + 4.63514797e+01 6.89167588e+01 9.72884706e+01 9.73305366e+01 + 1.29066088e+02 1.29104888e+02 1.29117846e+02 1.43027831e+02 + 2.12324099e+02 2.12356507e+02 2.85508161e+02 3.57332527e+02 + 3.57356418e+02 3.57364389e+02 4.55987197e+02 4.56009078e+02 + 5.29600046e+02 5.29619606e+02 5.29631348e+02 5.29635264e+02 + 5.60818920e+02 9.78977250e+02 9.78990249e+02 9.88275908e+02 + 9.88287531e+02 9.88291407e+02 1.10747688e+03 2.17457261e+03 + 2.17457899e+03 2.25841027e+03 6.79183531e+03] +beta-B1g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B2g nocc = 0 + mo_energy = [3.13122057e-01 9.43706000e-01 1.70956435e+00 1.71812576e+00 + 2.18677745e+00 4.43483311e+00 4.45081095e+00 4.67581472e+00 + 7.13799587e+00 7.15669266e+00 7.16609766e+00 9.81946211e+00 + 9.86060956e+00 9.88671101e+00 1.67570326e+01 1.67865320e+01 + 1.68013639e+01 2.07414387e+01 2.11451575e+01 2.11772662e+01 + 3.90064483e+01 3.90433264e+01 3.90618383e+01 4.44002710e+01 + 4.63135714e+01 4.63472559e+01 9.73199659e+01 1.29088708e+02 + 1.29114605e+02 2.12348385e+02 3.57346460e+02 3.57362396e+02 + 4.56003600e+02 5.29610802e+02 5.29626455e+02 5.29634285e+02 + 9.78986997e+02 9.88282687e+02 9.88290438e+02 2.17457740e+03] +beta-B3g nocc = 0 + mo_energy = [3.10444010e-01 9.47461483e-01 1.70211439e+00 1.71491161e+00 + 2.19768255e+00 4.42070935e+00 4.44485073e+00 4.67879135e+00 + 7.12522782e+00 7.14849439e+00 7.16256631e+00 9.80645570e+00 + 9.83927386e+00 9.87664402e+00 1.67368777e+01 1.67735991e+01 + 1.67957954e+01 2.07131905e+01 2.11174849e+01 2.11651570e+01 + 3.89812068e+01 3.90271684e+01 3.90548906e+01 4.43659393e+01 + 4.62842480e+01 4.63346023e+01 9.72884706e+01 1.29066088e+02 + 1.29104888e+02 2.12324099e+02 3.57332527e+02 3.57356418e+02 + 4.55987197e+02 5.29600046e+02 5.29619606e+02 5.29631348e+02 + 9.78977250e+02 9.88275908e+02 9.88287531e+02 2.17457261e+03] +beta-Au nocc = 0 + mo_energy = [6.91272602e-01 1.94275600e+00 3.40600105e+00 3.41878333e+00 + 4.35890702e+00 8.20405836e+00 8.22661163e+00 9.05029110e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.82846794e+01 + 1.83169305e+01 1.85302500e+01 2.73071759e+01 2.73395094e+01 + 2.73590135e+01 3.87432856e+01 4.15686849e+01 4.16054117e+01 + 9.19891565e+01 2.24983307e+02 2.25901699e+02 2.25924174e+02 + 5.46510125e+02 7.46825428e+02 7.46836532e+02 1.36204574e+03] +beta-B1u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B2u nocc = 0 + mo_energy = [4.61577387e-02 1.09564242e-01 3.37136150e-01 6.86455941e-01 + 6.94146038e-01 9.10224273e-01 1.93397256e+00 1.94785054e+00 + 2.17994743e+00 3.39647895e+00 3.41344533e+00 3.42199444e+00 + 4.34572898e+00 4.36660870e+00 4.93495861e+00 8.18722089e+00 + 8.21720012e+00 8.23226833e+00 9.03020046e+00 9.06224619e+00 + 1.00791205e+01 1.01028230e+01 1.01187831e+01 1.01268120e+01 + 1.09497253e+01 1.82606082e+01 1.83034708e+01 1.83250212e+01 + 1.85023935e+01 1.85469699e+01 2.43586389e+01 2.72862744e+01 + 2.73249326e+01 2.73508773e+01 2.73639018e+01 3.87120125e+01 + 3.87620959e+01 4.15412576e+01 4.15900870e+01 4.16146215e+01 + 5.47123504e+01 9.19620585e+01 9.20054430e+01 1.21107005e+02 + 2.24963991e+02 2.24994907e+02 2.25884861e+02 2.25914806e+02 + 2.25929797e+02 2.61090845e+02 5.46498582e+02 5.46517048e+02 + 5.52568582e+02 7.46817103e+02 7.46831905e+02 7.46839309e+02 + 1.17536795e+03 1.36204013e+03 1.36204910e+03 2.58201513e+03] +beta-B3u nocc = 1 HOMO = -0.521689955747911 LUMO = 0.0678670470917841 + mo_energy = [-5.21689956e-01 6.78670471e-02 2.90796778e-01 6.91272602e-01 + 6.95102206e-01 8.61763105e-01 1.94275600e+00 1.94951588e+00 + 2.14623078e+00 3.40600105e+00 3.41878333e+00 3.42306620e+00 + 4.35890702e+00 4.36914595e+00 4.92767317e+00 8.20405836e+00 + 8.22661163e+00 8.23415553e+00 9.05029110e+00 9.06621608e+00 + 1.00919245e+01 1.01117847e+01 1.01237973e+01 1.01278179e+01 + 1.09694814e+01 1.82846794e+01 1.83169305e+01 1.83277205e+01 + 1.85302500e+01 1.85525443e+01 2.43964737e+01 2.73071759e+01 + 2.73395094e+01 2.73590135e+01 2.73655323e+01 3.87432856e+01 + 3.87683738e+01 4.15686849e+01 4.16054117e+01 4.16176940e+01 + 5.47552883e+01 9.19891565e+01 9.20108764e+01 1.21145044e+02 + 2.24983307e+02 2.24998775e+02 2.25901699e+02 2.25924174e+02 + 2.25931672e+02 2.61119487e+02 5.46510125e+02 5.46519355e+02 + 5.52587576e+02 7.46825428e+02 7.46836532e+02 7.46840234e+02 + 1.17537904e+03 1.36204574e+03 1.36205023e+03 2.58202052e+03] +multiplicity = 2.0093764 2S+1 = 3.0062444 +E1 = -103.25198041796577 Ecoul = 28.433003148185506 +Extra cycle E= -74.8189772697803 delta_E= 7.11e-14 |g|= 5.96e-11 |ddm|= 7.68e-11 + CPU time for scf_cycle 4531.29 sec, wall time 1144.85 sec + CPU time for SCF 4531.38 sec, wall time 1144.87 sec +converged SCF energy = -74.8189772697803 = 2.0093764 2S+1 = 3.0062444 diff --git a/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase1/energy.out b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase1/energy.out new file mode 100644 index 0000000..a359b9e --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase1/energy.out @@ -0,0 +1,23 @@ +O-aCV7Z CCSDT(Q)-isp1 +---------------------------------------------- +CCSDT[Q] = ecc + corr1 +CSCDT(Q)/A = ecc + corr1 + corr2 + corr3 +CSCDT(Q)/B = ecc + corr1 + corr2 + corr4 +corr1 = T_2^+ contribution +corr2 = T_3^+ contribution +corr3 = T_1^+ * T_2^+ contribution +corr4 = T_1^+ * contribution + T_2^+ * f_ai contribution +---------------------------------------------- +Spin case 1 Alpha: 1 Beta: 3 +Number of excitations: 2741611336 + +T_2^+ contribution : -0.000000442322 +T_3^+ contribution : -0.000002574738 +T_1^+ * T_2^+ contribution : 0.000000819454 +T_1^+ * contribution : 0.000001314292 +T_2^+ * f_ai contribution : -0.000000032270 +---------------------------------------------- +CCSDT : -75.065 384 945 617 +CCSDT[Q]-isp1 : -75.065 385 387 939 +CCSDT(Q)/A-isp1 : -75.065 387 143 223 +CCSDT(Q)/B-isp1 : -75.065 386 680 655 diff --git a/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase1/mrcc.out b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase1/mrcc.out new file mode 100644 index 0000000..8f1168b --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase1/mrcc.out @@ -0,0 +1,657 @@ +Starting run at: Thu Jul 31 02:13:28 EDT 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Version: 25.1.1 + + ************************ 2025-07-31 02:13:29 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV7Z-FELLER +iface=cfour +uncontract=off +calc=CCSDT(Q) +ccprog=mrcc +mem=250GB +ispstart=1 +ispend=1 +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=1 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv7z-feller + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=ccsdt(q) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=250gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=1 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + ispstart=1 + ispend=1 + + ************************ 2025-07-31 02:13:30 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.5104E+14 + Probable CPU time per iteration step (hours): 7510.37 + Required memory (Mbytes): 3429163.7 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 53382.4 + + ************************ 2025-07-31 02:14:01 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 544 + Number of 2 -fold excitations: 451047 + Number of 3 -fold excitations: 198762216 + Total number of configurations: 199213808 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 40173.4 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 2741611336 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 24610760337 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 16276773388 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 669499953 + Number of 4 -fold excitations: 44298645014 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 95284.8098 209352.5262 + Integer: 5342.7277 + Total: 100627.5375 214695.2538 + + + ************************ 2025-07-31 02:28:36 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 209352.5 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 544 + Number of 2-fold excitations: 451047 + Number of 3-fold excitations: 198762216 + Total number of determinants: 199213808 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 40173.4 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.515127424677 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Using converged CC amplitudes, skipping + + Iteration has converged in 1 steps. + + Final results: + Total CCSDT energy [au]: -75.065384945617 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 2741611336 + ispcorr1 : 0.000000000000 + ispcorr2 : 0.000000000000 + corr1 : 0.000000000000 + corr2 : 0.000000000000 + CPU time [min]: 25821.064 Wall time [min]: 6937.240 + ====================================================================== + Number of 4-fold excitations: 2741611336 + + T_2^+ contribution [au]: -0.000000442322 + corr1 : -0.000000442322 + corr3 : 0.000000000000 + corr4 : 0.000000000000 + T_3^+ contribution [au]: -0.000002574738 + T_1^+ * T_2^+ contribution [au]: 0.000000819454 + T_1^+ * contribution [au]: 0.000001314292 + T_2^+ * f_ai contribution [au]: -0.000000032270 + corr2 : -0.000002574738 + corr3 : 0.000000819454 + corr4 : 0.000001282022 + + CPU time [min]: 25823.370 Wall time [min]: 6939.524 + + Total CCSDT[Q] energy [au]: -75.065385387939 + Total CCSDT(Q)/A energy [au]: -75.065387143222 + Total CCSDT(Q)/B energy [au]: -75.065386680655 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.014644 2b -> 17b + 0.010942 2b -> 18b + -0.028825 2b -> 29b + 0.011186 2b -> 33b + -0.024813 2b -> 53b + -0.011842 2b -> 86b + 1.329881 3b -> 6b + -0.653379 3b -> 10b + -0.279634 3b -> 26b + -0.099031 3b -> 51b + 0.028406 3b -> 91b + 0.016540 2a -> 33a + 0.020041 2a -> 58a + -0.011894 2a -> 90a + 0.013108 3a -> 10a + 0.011856 3a -> 48a + 0.010117 3a -> 74a + -0.011993 4a -> 27a + -0.010866 4a -> 52a + -0.012085 5a -> 8a + -0.028920 5a -> 12a + -0.031112 5a -> 28a + 0.013435 5a -> 50a + -0.017137 5a -> 55a + 0.011008 5a -> 76a + -0.012143 2b 3b -> 5b 16b + -0.014607 2b 3b -> 10b 18b + 0.015943 2b 3b -> 18b 26b + -0.011161 2b 3b -> 4b 30b + -0.016798 2b 3b -> 7b 30b + 0.011093 2b 3b -> 11b 30b + -0.023701 2b 3b -> 5b 32b + 0.010596 2b 3b -> 10b 43b + 0.013738 2b 3b -> 26b 43b + 0.010050 2b 3b -> 18b 51b + -0.010911 2b 3b -> 43b 51b + -0.014442 2b 3b -> 7b 54b + 0.010413 2b 3b -> 11b 54b + -0.020469 2b 3b -> 5b 57b + 0.010457 2b 3b -> 5b 89b + -0.010161 2a 2b -> 40a 43b + -0.014929 3a 3b -> 18a 18b + 0.011388 3a 3b -> 40a 18b + -0.016499 3a 3b -> 29a 33b + -0.014375 3a 3b -> 53a 33b + 0.011622 3a 3b -> 18a 43b + -0.011723 3a 3b -> 40a 43b + -0.015859 3a 3b -> 29a 58b + -0.018735 3a 3b -> 53a 58b + 0.010265 3a 3b -> 86a 58b + 0.011161 3a 3b -> 53a 90b + -0.010189 3a 3b -> 86a 90b + -0.016569 3a 3b -> 32a 32b + -0.014784 3a 3b -> 57a 32b + -0.015511 3a 3b -> 32a 57b + -0.018765 3a 3b -> 57a 57b + 0.010451 3a 3b -> 89a 57b + 0.010982 3a 3b -> 57a 89b + -0.010187 3a 3b -> 89a 89b + -0.016500 3a 3b -> 30a 30b + -0.014375 3a 3b -> 54a 30b + -0.015859 3a 3b -> 30a 54b + -0.018735 3a 3b -> 54a 54b + 0.010265 3a 3b -> 87a 54b + 0.011161 3a 3b -> 54a 87b + -0.010190 3a 3b -> 87a 87b + 0.016547 3a 3b -> 10a 6b + 0.017285 3a 3b -> 26a 6b + -0.015341 3a 3b -> 6a 10b + -0.036552 3a 3b -> 10a 10b + -0.040183 3a 3b -> 26a 10b + -0.022905 3a 3b -> 51a 10b + -0.016418 3a 3b -> 6a 26b + -0.041006 3a 3b -> 10a 26b + -0.050090 3a 3b -> 26a 26b + -0.033761 3a 3b -> 51a 26b + 0.011073 3a 3b -> 91a 26b + -0.024674 3a 3b -> 10a 51b + -0.035076 3a 3b -> 26a 51b + -0.031150 3a 3b -> 51a 51b + 0.014820 3a 3b -> 91a 51b + 0.012289 3a 3b -> 26a 91b + 0.015273 3a 3b -> 51a 91b + -0.012849 3a 3b -> 91a 91b + 0.010181 3a 3b -> 11a 7b + 0.010729 2a 2b -> 12a 5b + 0.012165 2a 2b -> 28a 5b + 0.014940 3a 3b -> 12a 5b + 0.012545 3a 3b -> 28a 5b + -0.012201 5a 3b -> 33a 32b + -0.011192 5a 3b -> 58a 32b + -0.010881 5a 3b -> 33a 57b + -0.013299 5a 3b -> 58a 57b + -0.011798 5a 3b -> 31a 30b + -0.010601 5a 3b -> 56a 30b + -0.010953 5a 3b -> 31a 54b + -0.013159 5a 3b -> 56a 54b + -0.011800 5a 3b -> 32a 33b + -0.010603 5a 3b -> 57a 33b + -0.010954 5a 3b -> 32a 58b + -0.013160 5a 3b -> 57a 58b + 0.015205 5a 3b -> 6a 5b + 0.028315 5a 3b -> 10a 5b + 0.020571 5a 3b -> 26a 5b + -0.012218 5a 3b -> 48a 5b + -0.010923 5a 3b -> 74a 5b + 0.011757 5a 3b -> 12a 6b + 0.013452 5a 3b -> 28a 6b + -0.025524 5a 3b -> 12a 10b + -0.030600 5a 3b -> 28a 10b + -0.018932 5a 3b -> 55a 10b + -0.010278 5a 3b -> 8a 26b + -0.027887 5a 3b -> 12a 26b + -0.036842 5a 3b -> 28a 26b + -0.026428 5a 3b -> 55a 26b + -0.016604 5a 3b -> 12a 51b + -0.025243 5a 3b -> 28a 51b + -0.023065 5a 3b -> 55a 51b + 0.011576 5a 3b -> 94a 51b + 0.011462 5a 3b -> 55a 91b + -0.011877 4a 3b -> 31a 32b + -0.010748 4a 3b -> 56a 32b + -0.010812 4a 3b -> 31a 57b + -0.013080 4a 3b -> 56a 57b + 0.012094 4a 3b -> 10a 4b + 0.010386 4a 3b -> 6a 7b + 0.019071 4a 3b -> 10a 7b + 0.013496 4a 3b -> 26a 7b + -0.014718 4a 3b -> 10a 11b + -0.011608 4a 3b -> 26a 11b + -0.011346 4a 3b -> 10a 27b + -0.010630 4a 3b -> 26a 27b + 0.011908 4a 3b -> 11a 6b + 0.013202 4a 3b -> 27a 6b + -0.010372 4a 3b -> 7a 10b + -0.025914 4a 3b -> 11a 10b + -0.030111 4a 3b -> 27a 10b + -0.018278 4a 3b -> 52a 10b + -0.010893 4a 3b -> 7a 26b + -0.028446 4a 3b -> 11a 26b + -0.036418 4a 3b -> 27a 26b + -0.025708 4a 3b -> 52a 26b + -0.017094 4a 3b -> 11a 51b + -0.025140 4a 3b -> 27a 51b + -0.022631 4a 3b -> 52a 51b + 0.011388 4a 3b -> 92a 51b + 0.011375 4a 3b -> 52a 91b + -0.013135 2a 3b -> 9a 10b + 0.021937 2a 3b -> 18a 10b + -0.017456 2a 3b -> 40a 10b + -0.015662 2a 3b -> 9a 26b + 0.027779 2a 3b -> 18a 26b + -0.025135 2a 3b -> 40a 26b + 0.010364 2a 3b -> 93a 26b + -0.010332 2a 3b -> 9a 51b + 0.019988 2a 3b -> 18a 51b + -0.022263 2a 3b -> 40a 51b + 0.012570 2a 3b -> 93a 51b + 0.010295 2a 3b -> 40a 91b + -0.014734 2a 3b -> 32a 5b + -0.019723 2a 3b -> 57a 5b + 0.012194 2a 3b -> 89a 5b + -0.021268 3a 2b -> 32a 5b + -0.022831 3a 2b -> 57a 5b + 0.013139 3a 2b -> 89a 5b + -0.010801 2a 3b -> 30a 7b + -0.013759 2a 3b -> 54a 7b + -0.010171 3a 2b -> 30a 4b + -0.010230 3a 2b -> 54a 4b + -0.015324 3a 2b -> 30a 7b + -0.015786 3a 2b -> 54a 7b + 0.010202 3a 2b -> 30a 11b + 0.011414 3a 2b -> 54a 11b + 0.010947 2a 3b -> 26a 18b + 0.012390 3a 2b -> 26a 18b + -0.011588 3a 2b -> 26a 43b + -0.010979 3a 2b -> 51a 43b + 0.010176 4a 2b -> 29a 4b + 0.010230 4a 2b -> 53a 4b + 0.015353 4a 2b -> 29a 7b + 0.015784 4a 2b -> 53a 7b + -0.010279 4a 2b -> 29a 11b + -0.011412 4a 2b -> 53a 11b + -0.021701 4a 2b -> 31a 5b + -0.023403 4a 2b -> 56a 5b + 0.013407 4a 2b -> 88a 5b + 0.012140 4a 2b -> 27a 18b + -0.011399 4a 2b -> 27a 43b + -0.011001 4a 2b -> 52a 43b + -0.013851 5a 2b -> 18a 5b + -0.024600 5a 2b -> 33a 5b + -0.026747 5a 2b -> 58a 5b + 0.015575 5a 2b -> 90a 5b + -0.010289 5a 2b -> 31a 4b + -0.010594 5a 2b -> 56a 4b + -0.015515 5a 2b -> 31a 7b + -0.016336 5a 2b -> 56a 7b + 0.010366 5a 2b -> 31a 11b + 0.011790 5a 2b -> 56a 11b + 0.012268 5a 2b -> 28a 18b + -0.011493 5a 2b -> 28a 43b + -0.011205 5a 2b -> 55a 43b + -0.012262 4a 5a -> 27a 28a + -0.012219 3a 5a -> 26a 28a + -0.012102 3a 4a -> 26a 27a + -0.010720 3a 4a -> 53a 54a + + ************************ 2025-08-04 22:08:21 ************************* + Normal termination of mrcc. + ********************************************************************** +Program finished with exit code 0 at: Mon Aug 4 22:08:21 EDT 2025 diff --git a/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase4/energy.out b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase4/energy.out new file mode 100644 index 0000000..093cd5f --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase4/energy.out @@ -0,0 +1,25 @@ +Reported energy values from perturbative corrections: + +O-aCV7Z CCSDT(Q)-isp4 +---------------------------------------------- +CCSDT[Q] = ecc + corr1 +CSCDT(Q)/A = ecc + corr1 + corr2 + corr3 +CSCDT(Q)/B = ecc + corr1 + corr2 + corr4 +corr1 = T_2^+ contribution +corr2 = T_3^+ contribution +corr3 = T_1^+ * T_2^+ contribution +corr4 = T_1^+ * contribution + T_2^+ * f_ai contribution +---------------------------------------------- +Spin case 4 Alpha: 4 Beta: 0 +Number of excitations: 669499953 + +T_2^+ contribution : -0.000000036311 +T_3^+ contribution : -0.000000765951 +T_1^+ * T_2^+ contribution : -0.000000085885 +T_1^+ * contribution : -0.000000022231 +T_2^+ * f_ai contribution : -0.000000255185 +---------------------------------------------- +CCSDT : -75.065 384 945 617 +CCSDT[Q]-isp4 : -75.065 384 981 928 +CCSDT(Q)/A-isp4 : -75.065 385 833 764 +CCSDT(Q)/B-isp4 : -75.065 386 111 180 diff --git a/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase4/mrcc.out b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase4/mrcc.out new file mode 100644 index 0000000..1479678 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV7Z/CCSDTpQ/SpinCase4/mrcc.out @@ -0,0 +1,657 @@ +Starting run at: Tue Jul 29 03:28:31 EDT 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Version: 25.1.1 + + ************************ 2025-07-29 03:28:31 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV7Z-FELLER +iface=cfour +uncontract=off +calc=CCSDT(Q) +ccprog=mrcc +mem=250GB +ispstart=4 +ispend=4 +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=1 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv7z-feller + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=ccsdt(q) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=250gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=1 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + ispstart=4 + ispend=4 + + ************************ 2025-07-29 03:28:32 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 7.5104E+14 + Probable CPU time per iteration step (hours): 7510.37 + Required memory (Mbytes): 3429163.7 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 53382.4 + + ************************ 2025-07-29 03:28:33 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 256000.0 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 544 + Number of 2 -fold excitations: 451047 + Number of 3 -fold excitations: 198762216 + Total number of configurations: 199213808 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 40173.4 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 2741611336 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 24610760337 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 16276773388 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 669499953 + Number of 4 -fold excitations: 44298645014 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 95284.8098 209352.5262 + Integer: 5342.7277 + Total: 100627.5375 214695.2538 + + + ************************ 2025-07-29 03:43:36 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 209352.5 Mbytes of memory... + Number of spinorbitals: 814 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 544 + Number of 2-fold excitations: 451047 + Number of 3-fold excitations: 198762216 + Total number of determinants: 199213808 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 40173.4 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.515127424677 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Using converged CC amplitudes, skipping + + Iteration has converged in 1 steps. + + Final results: + Total CCSDT energy [au]: -75.065384945617 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 669499953 + ispcorr1 : 0.000000000000 + ispcorr2 : 0.000000000000 + corr1 : 0.000000000000 + corr2 : 0.000000000000 + CPU time [min]: 5635.548 Wall time [min]: 1673.360 + ====================================================================== + Number of 4-fold excitations: 669499953 + + T_2^+ contribution [au]: -0.000000036311 + corr1 : -0.000000036311 + corr3 : 0.000000000000 + corr4 : 0.000000000000 + T_3^+ contribution [au]: -0.000000765951 + T_1^+ * T_2^+ contribution [au]: -0.000000085885 + T_1^+ * contribution [au]: -0.000000022231 + T_2^+ * f_ai contribution [au]: -0.000000255185 + corr2 : -0.000000765951 + corr3 : -0.000000085885 + corr4 : -0.000000277416 + + CPU time [min]: 5637.876 Wall time [min]: 1675.320 + + Total CCSDT[Q] energy [au]: -75.065384981928 + Total CCSDT(Q)/A energy [au]: -75.065385833764 + Total CCSDT(Q)/B energy [au]: -75.065386025295 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.014644 2b -> 17b + 0.010942 2b -> 18b + -0.028825 2b -> 29b + 0.011186 2b -> 33b + -0.024813 2b -> 53b + -0.011842 2b -> 86b + 1.329881 3b -> 6b + -0.653379 3b -> 10b + -0.279634 3b -> 26b + -0.099031 3b -> 51b + 0.028406 3b -> 91b + 0.016540 2a -> 33a + 0.020041 2a -> 58a + -0.011894 2a -> 90a + 0.013108 3a -> 10a + 0.011856 3a -> 48a + 0.010117 3a -> 74a + -0.011993 4a -> 27a + -0.010866 4a -> 52a + -0.012085 5a -> 8a + -0.028920 5a -> 12a + -0.031112 5a -> 28a + 0.013435 5a -> 50a + -0.017137 5a -> 55a + 0.011008 5a -> 76a + -0.012143 2b 3b -> 5b 16b + -0.014607 2b 3b -> 10b 18b + 0.015943 2b 3b -> 18b 26b + -0.011161 2b 3b -> 4b 30b + -0.016798 2b 3b -> 7b 30b + 0.011093 2b 3b -> 11b 30b + -0.023701 2b 3b -> 5b 32b + 0.010596 2b 3b -> 10b 43b + 0.013738 2b 3b -> 26b 43b + 0.010050 2b 3b -> 18b 51b + -0.010911 2b 3b -> 43b 51b + -0.014442 2b 3b -> 7b 54b + 0.010413 2b 3b -> 11b 54b + -0.020469 2b 3b -> 5b 57b + 0.010457 2b 3b -> 5b 89b + -0.010161 2a 2b -> 40a 43b + -0.014929 3a 3b -> 18a 18b + 0.011388 3a 3b -> 40a 18b + -0.016499 3a 3b -> 29a 33b + -0.014375 3a 3b -> 53a 33b + 0.011622 3a 3b -> 18a 43b + -0.011723 3a 3b -> 40a 43b + -0.015859 3a 3b -> 29a 58b + -0.018735 3a 3b -> 53a 58b + 0.010265 3a 3b -> 86a 58b + 0.011161 3a 3b -> 53a 90b + -0.010189 3a 3b -> 86a 90b + -0.016569 3a 3b -> 32a 32b + -0.014784 3a 3b -> 57a 32b + -0.015511 3a 3b -> 32a 57b + -0.018765 3a 3b -> 57a 57b + 0.010451 3a 3b -> 89a 57b + 0.010982 3a 3b -> 57a 89b + -0.010187 3a 3b -> 89a 89b + -0.016500 3a 3b -> 30a 30b + -0.014375 3a 3b -> 54a 30b + -0.015859 3a 3b -> 30a 54b + -0.018735 3a 3b -> 54a 54b + 0.010265 3a 3b -> 87a 54b + 0.011161 3a 3b -> 54a 87b + -0.010190 3a 3b -> 87a 87b + 0.016547 3a 3b -> 10a 6b + 0.017285 3a 3b -> 26a 6b + -0.015341 3a 3b -> 6a 10b + -0.036552 3a 3b -> 10a 10b + -0.040183 3a 3b -> 26a 10b + -0.022905 3a 3b -> 51a 10b + -0.016418 3a 3b -> 6a 26b + -0.041006 3a 3b -> 10a 26b + -0.050090 3a 3b -> 26a 26b + -0.033761 3a 3b -> 51a 26b + 0.011073 3a 3b -> 91a 26b + -0.024674 3a 3b -> 10a 51b + -0.035076 3a 3b -> 26a 51b + -0.031150 3a 3b -> 51a 51b + 0.014820 3a 3b -> 91a 51b + 0.012289 3a 3b -> 26a 91b + 0.015273 3a 3b -> 51a 91b + -0.012849 3a 3b -> 91a 91b + 0.010181 3a 3b -> 11a 7b + 0.010729 2a 2b -> 12a 5b + 0.012165 2a 2b -> 28a 5b + 0.014940 3a 3b -> 12a 5b + 0.012545 3a 3b -> 28a 5b + -0.012201 5a 3b -> 33a 32b + -0.011192 5a 3b -> 58a 32b + -0.010881 5a 3b -> 33a 57b + -0.013299 5a 3b -> 58a 57b + -0.011798 5a 3b -> 31a 30b + -0.010601 5a 3b -> 56a 30b + -0.010953 5a 3b -> 31a 54b + -0.013159 5a 3b -> 56a 54b + -0.011800 5a 3b -> 32a 33b + -0.010603 5a 3b -> 57a 33b + -0.010954 5a 3b -> 32a 58b + -0.013160 5a 3b -> 57a 58b + 0.015205 5a 3b -> 6a 5b + 0.028315 5a 3b -> 10a 5b + 0.020571 5a 3b -> 26a 5b + -0.012218 5a 3b -> 48a 5b + -0.010923 5a 3b -> 74a 5b + 0.011757 5a 3b -> 12a 6b + 0.013452 5a 3b -> 28a 6b + -0.025524 5a 3b -> 12a 10b + -0.030600 5a 3b -> 28a 10b + -0.018932 5a 3b -> 55a 10b + -0.010278 5a 3b -> 8a 26b + -0.027887 5a 3b -> 12a 26b + -0.036842 5a 3b -> 28a 26b + -0.026428 5a 3b -> 55a 26b + -0.016604 5a 3b -> 12a 51b + -0.025243 5a 3b -> 28a 51b + -0.023065 5a 3b -> 55a 51b + 0.011576 5a 3b -> 94a 51b + 0.011462 5a 3b -> 55a 91b + -0.011877 4a 3b -> 31a 32b + -0.010748 4a 3b -> 56a 32b + -0.010812 4a 3b -> 31a 57b + -0.013080 4a 3b -> 56a 57b + 0.012094 4a 3b -> 10a 4b + 0.010386 4a 3b -> 6a 7b + 0.019071 4a 3b -> 10a 7b + 0.013496 4a 3b -> 26a 7b + -0.014718 4a 3b -> 10a 11b + -0.011608 4a 3b -> 26a 11b + -0.011346 4a 3b -> 10a 27b + -0.010630 4a 3b -> 26a 27b + 0.011908 4a 3b -> 11a 6b + 0.013202 4a 3b -> 27a 6b + -0.010372 4a 3b -> 7a 10b + -0.025914 4a 3b -> 11a 10b + -0.030111 4a 3b -> 27a 10b + -0.018278 4a 3b -> 52a 10b + -0.010893 4a 3b -> 7a 26b + -0.028446 4a 3b -> 11a 26b + -0.036418 4a 3b -> 27a 26b + -0.025708 4a 3b -> 52a 26b + -0.017094 4a 3b -> 11a 51b + -0.025140 4a 3b -> 27a 51b + -0.022631 4a 3b -> 52a 51b + 0.011388 4a 3b -> 92a 51b + 0.011375 4a 3b -> 52a 91b + -0.013135 2a 3b -> 9a 10b + 0.021937 2a 3b -> 18a 10b + -0.017456 2a 3b -> 40a 10b + -0.015662 2a 3b -> 9a 26b + 0.027779 2a 3b -> 18a 26b + -0.025135 2a 3b -> 40a 26b + 0.010364 2a 3b -> 93a 26b + -0.010332 2a 3b -> 9a 51b + 0.019988 2a 3b -> 18a 51b + -0.022263 2a 3b -> 40a 51b + 0.012570 2a 3b -> 93a 51b + 0.010295 2a 3b -> 40a 91b + -0.014734 2a 3b -> 32a 5b + -0.019723 2a 3b -> 57a 5b + 0.012194 2a 3b -> 89a 5b + -0.021268 3a 2b -> 32a 5b + -0.022831 3a 2b -> 57a 5b + 0.013139 3a 2b -> 89a 5b + -0.010801 2a 3b -> 30a 7b + -0.013759 2a 3b -> 54a 7b + -0.010171 3a 2b -> 30a 4b + -0.010230 3a 2b -> 54a 4b + -0.015324 3a 2b -> 30a 7b + -0.015786 3a 2b -> 54a 7b + 0.010202 3a 2b -> 30a 11b + 0.011414 3a 2b -> 54a 11b + 0.010947 2a 3b -> 26a 18b + 0.012390 3a 2b -> 26a 18b + -0.011588 3a 2b -> 26a 43b + -0.010979 3a 2b -> 51a 43b + 0.010176 4a 2b -> 29a 4b + 0.010230 4a 2b -> 53a 4b + 0.015353 4a 2b -> 29a 7b + 0.015784 4a 2b -> 53a 7b + -0.010279 4a 2b -> 29a 11b + -0.011412 4a 2b -> 53a 11b + -0.021701 4a 2b -> 31a 5b + -0.023403 4a 2b -> 56a 5b + 0.013407 4a 2b -> 88a 5b + 0.012140 4a 2b -> 27a 18b + -0.011399 4a 2b -> 27a 43b + -0.011001 4a 2b -> 52a 43b + -0.013851 5a 2b -> 18a 5b + -0.024600 5a 2b -> 33a 5b + -0.026747 5a 2b -> 58a 5b + 0.015575 5a 2b -> 90a 5b + -0.010289 5a 2b -> 31a 4b + -0.010594 5a 2b -> 56a 4b + -0.015515 5a 2b -> 31a 7b + -0.016336 5a 2b -> 56a 7b + 0.010366 5a 2b -> 31a 11b + 0.011790 5a 2b -> 56a 11b + 0.012268 5a 2b -> 28a 18b + -0.011493 5a 2b -> 28a 43b + -0.011205 5a 2b -> 55a 43b + -0.012262 4a 5a -> 27a 28a + -0.012219 3a 5a -> 26a 28a + -0.012102 3a 4a -> 26a 27a + -0.010720 3a 4a -> 53a 54a + + ************************ 2025-07-30 07:39:13 ************************* + Normal termination of mrcc. + ********************************************************************** +Program finished with exit code 0 at: Wed Jul 30 07:39:13 EDT 2025 diff --git a/O/NR/PySCF-MRCC/AE/aCV8Z/CCSDT/out.mrcc b/O/NR/PySCF-MRCC/AE/aCV8Z/CCSDT/out.mrcc new file mode 100644 index 0000000..7c8bbd8 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV8Z/CCSDT/out.mrcc @@ -0,0 +1,932 @@ +Starting run at: Thu May 15 10:40:38 EDT 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Jozsef Csontos, Bence Hegely, Adam Ganyecz, Istvan Ladjanszki, + Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, + Pal D. Mezei, and Reka A. Horvath + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Release date: August 28, 2023 + + ************************ 2025-05-15 10:40:39 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV8Z-FELLER +iface=cfour +uncontract=off +calc=CCSDT(Q) +ccprog=mrcc +mem=3800GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=2 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv8z-feller + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + calc=ccsdt(q) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=none + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_fin=0.000000000D+00 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=3800gb + mmprog= + molden=on + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=2 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + + ************************ 2025-05-15 10:40:41 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 4.0572E+15 + Probable CPU time per iteration step (hours): 40571.63 + Required memory (Mbytes): 13239260.8 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 202675.2 + + ************************ 2025-05-15 10:40:42 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 3891200.0 Mbytes of memory... + Number of spinorbitals: 1138 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 744 + Number of 2 -fold excitations: 881381 + Number of 3 -fold excitations: 548017460 + Total number of configurations: 548899586 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 152352.3 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 10598650568 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 95211515587 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 63115406532 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 2605663098 + Number of 4 -fold excitations: 171531235785 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 359940.7562 799732.0608 + Integer: 14706.3953 + Total: 374647.1515 814438.4561 + + + ************************ 2025-05-15 11:37:35 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 34 + Number of diagrams in T^3 equations: 2 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 2.6645E+12 + Probable CPU time per iteration step (hours): 26.65 + Required memory (Mbytes): 13239260.8 + Number of intermediates: 49 + Number of intermediates to be stored: 20 + Length of intermediate file (Mbytes): 199611.1 + + ************************ 2025-05-15 11:37:36 ************************* + Executing xmrcc... + + ********************************************************************** + CC(2)(3) calculation + + + Allocation of 3891200.0 Mbytes of memory... + Number of spinorbitals: 1138 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 744 + Number of 2 -fold excitations: 881381 + Total number of configurations: 882126 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 150055.3 + + ====================================================================== + + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 3767478 + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 169633413 + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 337499240 + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 37117329 + Number of 3 -fold excitations: 548017460 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 100810.5639 802333.3594 + Integer: 67.0498 + Total: 100877.6138 802400.4092 + + + ************************ 2025-05-15 11:38:00 ************************* + Executing mrcc... + + ********************************************************************** + CCSD(T) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 802333.4 Mbytes of memory... + Number of spinorbitals:1138 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 744 + Number of 2-fold excitations: 881381 + Total number of determinants: 882126 + Calculation of coupling coefficients... + Initial cluster amplitudes are generated. + Length of intermediate file (Mbytes): 150055.3 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.521125259705 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 3.57091369 + CPU time [min]: 432.552 Wall time [min]: 431.325 + + Iteration 1 CC energy: -75.02800469 Energy decrease: 0.50687943 + ====================================================================== + Norm of residual vector: 1.22588585 + CPU time [min]: 513.205 Wall time [min]: 509.179 + + Iteration 2 CC energy: -74.91267173 Energy decrease: 0.11533296 + ====================================================================== + Norm of residual vector: 0.36989918 + CPU time [min]: 594.196 Wall time [min]: 587.419 + + Iteration 3 CC energy: -75.07874632 Energy decrease: 0.16607459 + ====================================================================== + Norm of residual vector: 0.27118332 + CPU time [min]: 675.238 Wall time [min]: 665.546 + + Iteration 4 CC energy: -75.00877748 Energy decrease: 0.06996884 + ====================================================================== + Norm of residual vector: 0.12987553 + CPU time [min]: 756.445 Wall time [min]: 743.756 + + Iteration 5 CC energy: -75.05870364 Energy decrease: 0.04992616 + ====================================================================== + Norm of residual vector: 0.02680271 + CPU time [min]: 837.631 Wall time [min]: 822.169 + + Iteration 6 CC energy: -75.05754690 Energy decrease: 0.00115674 + ====================================================================== + Norm of residual vector: 0.01220983 + CPU time [min]: 920.870 Wall time [min]: 903.293 + + Iteration 7 CC energy: -75.06302142 Energy decrease: 0.00547452 + ====================================================================== + Norm of residual vector: 0.00645291 + CPU time [min]: 1003.322 Wall time [min]: 985.000 + + Iteration 8 CC energy: -75.06052623 Energy decrease: 0.00249520 + ====================================================================== + Norm of residual vector: 0.00224570 + CPU time [min]: 1085.670 Wall time [min]: 1064.321 + + Iteration 9 CC energy: -75.06119141 Energy decrease: 0.00066518 + ====================================================================== + Norm of residual vector: 0.00066981 + CPU time [min]: 1168.755 Wall time [min]: 1143.756 + + Iteration 10 CC energy: -75.06113720 Energy decrease: 0.00005422 + ====================================================================== + Norm of residual vector: 0.00025914 + CPU time [min]: 1251.584 Wall time [min]: 1224.457 + + Iteration 11 CC energy: -75.06116662 Energy decrease: 0.00002942 + ====================================================================== + Norm of residual vector: 0.00011293 + CPU time [min]: 1333.157 Wall time [min]: 1303.237 + + Iteration 12 CC energy: -75.06111575 Energy decrease: 0.00005087 + ====================================================================== + Norm of residual vector: 0.00006231 + CPU time [min]: 1414.495 Wall time [min]: 1381.269 + + Iteration 13 CC energy: -75.06114274 Energy decrease: 0.00002699 + ====================================================================== + Norm of residual vector: 0.00001616 + CPU time [min]: 1495.421 Wall time [min]: 1459.406 + + Iteration 14 CC energy: -75.06113812 Energy decrease: 0.00000461 + ====================================================================== + Norm of residual vector: 0.00000309 + CPU time [min]: 1576.395 Wall time [min]: 1537.664 + + Iteration 15 CC energy: -75.06113725 Energy decrease: 0.00000087 + ====================================================================== + Norm of residual vector: 0.00000144 + CPU time [min]: 1657.241 Wall time [min]: 1615.808 + + Iteration 16 CC energy: -75.06113769 Energy decrease: 0.00000043 + ====================================================================== + Norm of residual vector: 0.00000023 + CPU time [min]: 1738.454 Wall time [min]: 1694.226 + + Iteration 17 CC energy: -75.06113772 Energy decrease: 0.00000003 + ====================================================================== + + Iteration has converged in 17 steps. + + Final results: + Total CCSD energy [au]: -75.061137715390 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 0 Beta: 3 + Number of excitations: 3767478 + CPU time [min]: 1746.868 Wall time [min]: 1697.009 + ====================================================================== + Spin case 2 Alpha: 1 Beta: 2 + Number of excitations: 169633413 + CPU time [min]: 1826.284 Wall time [min]: 1717.477 + ====================================================================== + Spin case 3 Alpha: 2 Beta: 1 + Number of excitations: 337499240 + CPU time [min]: 1969.003 Wall time [min]: 1753.833 + ====================================================================== + Spin case 4 Alpha: 3 Beta: 0 + Number of excitations: 37117329 + CPU time [min]: 1994.317 Wall time [min]: 1760.541 + ====================================================================== + Number of 3-fold excitations: 548017460 + + + CPU time [min]: 1994.343 Wall time [min]: 1760.615 + + Total CCSD[T] energy [au]: -75.069035028963 + Total CCSD(T) energy [au]: -75.059453984943 + + Dominant cluster amplitudes + Printing threshold: 1.00E-02 + + 1.000000 Reference determinant + -0.013306 2b -> 17b + -0.010671 2b -> 18b + -0.027379 2b -> 29b + 0.010651 2b -> 33b + -0.025686 2b -> 47b + 0.013959 2b -> 79b + 1.261344 3b -> 6b + -0.645828 3b -> 10b + 0.013217 3b -> 21b + -0.303357 3b -> 26b + -0.119866 3b -> 44b + -0.039074 3b -> 81b + 0.015026 2a -> 33a + 0.019723 2a -> 51a + -0.013807 2a -> 85a + 0.010790 3a -> 10a + 0.010969 3a -> 56a + -0.012440 4a -> 20a + -0.012563 4a -> 45a + -0.012741 5a -> 8a + -0.027810 5a -> 12a + -0.019335 5a -> 25a + -0.025913 5a -> 28a + -0.021692 5a -> 46a + 0.011064 5a -> 58a + 0.010307 5a -> 94a + 0.011605 2b 3b -> 10b 18b + -0.013787 2b 3b -> 18b 26b + -0.013927 2b 3b -> 7b 30b + -0.020316 2b 3b -> 5b 32b + 0.012542 2b 3b -> 26b 43b + -0.010052 2b 3b -> 18b 44b + -0.010859 2b 3b -> 43b 44b + -0.013413 2b 3b -> 7b 48b + -0.019570 2b 3b -> 5b 50b + 0.011452 2b 3b -> 5b 84b + -0.013072 3a 3b -> 18a 18b + -0.010873 3a 3b -> 43a 18b + -0.013413 3a 3b -> 29a 33b + -0.012964 3a 3b -> 47a 33b + -0.011093 3a 3b -> 18a 43b + -0.011549 3a 3b -> 43a 43b + -0.014201 3a 3b -> 29a 51b + -0.017508 3a 3b -> 47a 51b + 0.010839 3a 3b -> 79a 51b + 0.011838 3a 3b -> 47a 85b + -0.010902 3a 3b -> 79a 85b + -0.013492 3a 3b -> 32a 32b + -0.013371 3a 3b -> 50a 32b + -0.013960 3a 3b -> 32a 50b + -0.017601 3a 3b -> 50a 50b + 0.011081 3a 3b -> 84a 50b + 0.011664 3a 3b -> 50a 84b + -0.010907 3a 3b -> 84a 84b + -0.013450 3a 3b -> 30a 30b + -0.013017 3a 3b -> 48a 30b + -0.014263 3a 3b -> 30a 48b + -0.017563 3a 3b -> 48a 48b + 0.010864 3a 3b -> 80a 48b + 0.011881 3a 3b -> 48a 80b + -0.010911 3a 3b -> 80a 80b + 0.012786 3a 3b -> 10a 6b + 0.014097 3a 3b -> 19a 6b + -0.012280 3a 3b -> 6a 10b + -0.027647 3a 3b -> 10a 10b + -0.031613 3a 3b -> 19a 10b + -0.010194 3a 3b -> 26a 10b + -0.022700 3a 3b -> 44a 10b + -0.014550 3a 3b -> 6a 26b + -0.033840 3a 3b -> 10a 26b + -0.041575 3a 3b -> 19a 26b + -0.013065 3a 3b -> 26a 26b + -0.033492 3a 3b -> 44a 26b + -0.013756 3a 3b -> 81a 26b + -0.024295 3a 3b -> 10a 44b + -0.033272 3a 3b -> 19a 44b + -0.010059 3a 3b -> 26a 44b + -0.032560 3a 3b -> 44a 44b + -0.017673 3a 3b -> 81a 44b + -0.014559 3a 3b -> 19a 81b + -0.018268 3a 3b -> 44a 81b + -0.015263 3a 3b -> 81a 81b + 0.010514 2a 2b -> 28a 5b + 0.012646 3a 3b -> 12a 5b + 0.012593 3a 3b -> 28a 5b + -0.010057 5a 3b -> 51a 32b + -0.012440 5a 3b -> 51a 50b + -0.012272 5a 3b -> 49a 48b + -0.012227 5a 3b -> 50a 51b + 0.011619 5a 3b -> 6a 5b + 0.021732 5a 3b -> 10a 5b + 0.019878 5a 3b -> 19a 5b + -0.010848 5a 3b -> 56a 5b + -0.010408 5a 3b -> 92a 5b + 0.010391 5a 3b -> 28a 6b + -0.019063 5a 3b -> 12a 10b + -0.022768 5a 3b -> 28a 10b + -0.018286 5a 3b -> 46a 10b + -0.022832 5a 3b -> 12a 26b + -0.012896 5a 3b -> 25a 26b + -0.028946 5a 3b -> 28a 26b + -0.025890 5a 3b -> 46a 26b + -0.011645 5a 3b -> 86a 26b + -0.016173 5a 3b -> 12a 44b + -0.010283 5a 3b -> 25a 44b + -0.022377 5a 3b -> 28a 44b + -0.023842 5a 3b -> 46a 44b + -0.013532 5a 3b -> 86a 44b + -0.010160 5a 3b -> 28a 81b + -0.013419 5a 3b -> 46a 81b + -0.010833 5a 3b -> 86a 81b + -0.012215 4a 3b -> 49a 50b + 0.013902 4a 3b -> 10a 7b + 0.011027 4a 3b -> 19a 7b + -0.010961 4a 3b -> 10a 11b + 0.010568 4a 3b -> 20a 6b + -0.019340 4a 3b -> 11a 10b + -0.023300 4a 3b -> 20a 10b + -0.017755 4a 3b -> 45a 10b + -0.023275 4a 3b -> 11a 26b + -0.029873 4a 3b -> 20a 26b + -0.025198 4a 3b -> 45a 26b + -0.011357 4a 3b -> 82a 26b + -0.016643 4a 3b -> 11a 44b + -0.023508 4a 3b -> 20a 44b + -0.023480 4a 3b -> 45a 44b + -0.013357 4a 3b -> 82a 44b + -0.010776 4a 3b -> 20a 81b + -0.013295 4a 3b -> 45a 81b + -0.010747 4a 3b -> 82a 81b + -0.010514 2a 3b -> 9a 10b + -0.018070 2a 3b -> 18a 10b + -0.015758 2a 3b -> 43a 10b + -0.013530 2a 3b -> 9a 26b + -0.024239 2a 3b -> 18a 26b + -0.023147 2a 3b -> 43a 26b + -0.010827 2a 3b -> 87a 26b + -0.010507 2a 3b -> 9a 44b + -0.020064 2a 3b -> 18a 44b + -0.022314 2a 3b -> 43a 44b + -0.013228 2a 3b -> 87a 44b + -0.012482 2a 3b -> 43a 81b + -0.010862 2a 3b -> 87a 81b + -0.012510 2a 3b -> 32a 5b + -0.018163 2a 3b -> 50a 5b + 0.013287 2a 3b -> 84a 5b + -0.018266 3a 2b -> 32a 5b + -0.021993 3a 2b -> 50a 5b + 0.014827 3a 2b -> 84a 5b + -0.012436 2a 3b -> 48a 7b + -0.010224 3a 2b -> 48a 4b + -0.012811 3a 2b -> 30a 7b + -0.014865 3a 2b -> 48a 7b + 0.010708 3a 2b -> 48a 11b + -0.010074 3a 2b -> 19a 18b + -0.010091 3a 2b -> 19a 43b + -0.011003 3a 2b -> 44a 43b + 0.010277 4a 2b -> 47a 4b + 0.012986 4a 2b -> 29a 7b + 0.014941 4a 2b -> 47a 7b + -0.010764 4a 2b -> 47a 11b + -0.018845 4a 2b -> 31a 5b + -0.022647 4a 2b -> 49a 5b + 0.015171 4a 2b -> 83a 5b + -0.010999 4a 2b -> 45a 43b + 0.012809 5a 2b -> 18a 5b + -0.021366 5a 2b -> 33a 5b + -0.025788 5a 2b -> 51a 5b + 0.017615 5a 2b -> 85a 5b + -0.010616 5a 2b -> 49a 4b + -0.013097 5a 2b -> 31a 7b + -0.015425 5a 2b -> 49a 7b + 0.010008 5a 2b -> 83a 7b + 0.011096 5a 2b -> 49a 11b + -0.011192 5a 2b -> 46a 43b + -0.010126 3a 4a -> 47a 48a + + ************************ 2025-05-16 16:59:18 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 4.0572E+15 + Probable CPU time per iteration step (hours): 40571.63 + Required memory (Mbytes): 13239260.8 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 202675.2 + + ************************ 2025-05-16 16:59:24 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 3891200.0 Mbytes of memory... + Number of spinorbitals: 1138 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 744 + Number of 2 -fold excitations: 881381 + Number of 3 -fold excitations: 548017460 + Total number of configurations: 548899586 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 152352.3 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 10598650568 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 95211515587 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 63115406532 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 2605663098 + Number of 4 -fold excitations: 171531235785 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 359940.7562 799732.0608 + Integer: 14706.3953 + Total: 374647.1515 814438.4561 + + + ************************ 2025-05-16 17:36:28 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 799732.1 Mbytes of memory... + Number of spinorbitals:1138 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 744 + Number of 2-fold excitations: 881381 + Number of 3-fold excitations: 548017460 + Total number of determinants: 548899586 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 152352.3 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.521125259705 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Norm of residual vector: 0.45930384 + CPU time [min]: 1449.861 Wall time [min]: 766.443 + + Iteration 1 CC energy: -75.06113769 Energy decrease: 0.00000003 + ====================================================================== + Norm of residual vector: 0.05949908 + CPU time [min]: 2528.814 Wall time [min]: 1150.363 + + Iteration 2 CC energy: -75.06487737 Energy decrease: 0.00373968 + ====================================================================== + Norm of residual vector: 0.02131245 + CPU time [min]: 3618.989 Wall time [min]: 1536.496 + + Iteration 3 CC energy: -75.06505827 Energy decrease: 0.00018090 + ====================================================================== + Norm of residual vector: 0.00649159 + CPU time [min]: 4718.057 Wall time [min]: 1925.053 + + Iteration 4 CC energy: -75.06560503 Energy decrease: 0.00054676 + ====================================================================== + Norm of residual vector: 0.00501320 + CPU time [min]: 5806.064 Wall time [min]: 2311.498 + + Iteration 5 CC energy: -75.06576707 Energy decrease: 0.00016203 + ====================================================================== + Norm of residual vector: 0.00254091 + CPU time [min]: 6909.738 Wall time [min]: 2702.156 + + Iteration 6 CC energy: -75.06586011 Energy decrease: 0.00009305 + ====================================================================== + Norm of residual vector: 0.00136600 + CPU time [min]: 8014.698 Wall time [min]: 3093.833 + + Iteration 7 CC energy: -75.06589972 Energy decrease: 0.00003960 + ====================================================================== + Norm of residual vector: 0.00067529 + CPU time [min]: 9117.447 Wall time [min]: 3485.577 + + Iteration 8 CC energy: -75.06591810 Energy decrease: 0.00001838 + ====================================================================== + Norm of residual vector: 0.00032159 + CPU time [min]: 10208.989 Wall time [min]: 3874.627 + + Iteration 9 CC energy: -75.06591303 Energy decrease: 0.00000507 + ====================================================================== + Norm of residual vector: 0.00014915 + CPU time [min]: 11283.108 Wall time [min]: 4260.610 + + Iteration 10 CC energy: -75.06590887 Energy decrease: 0.00000416 + ====================================================================== + Norm of residual vector: 0.00005354 + CPU time [min]: 12374.733 Wall time [min]: 4651.251 + + Iteration 11 CC energy: -75.06590807 Energy decrease: 0.00000080 + ====================================================================== + Norm of residual vector: 0.00002226 + CPU time [min]: 13459.650 Wall time [min]: 5042.211 + + Iteration 12 CC energy: -75.06590799 Energy decrease: 0.00000008 + ====================================================================== + Norm of residual vector: 0.00000926 + CPU time [min]: 14565.215 Wall time [min]: 5437.387 + + Iteration 13 CC energy: -75.06590826 Energy decrease: 0.00000027 + ====================================================================== + Norm of residual vector: 0.00000386 + CPU time [min]: 15677.947 Wall time [min]: 5835.830 + + Iteration 14 CC energy: -75.06590831 Energy decrease: 0.00000005 + ====================================================================== + Norm of residual vector: 0.00000147 + CPU time [min]: 16786.496 Wall time [min]: 6233.222 + + Iteration 15 CC energy: -75.06590830 Energy decrease: 0.00000001 + ====================================================================== + Norm of residual vector: 0.00000058 + CPU time [min]: 17878.310 Wall time [min]: 6628.174 + + Iteration 16 CC energy: -75.06590830 Energy decrease: 2.5440E-09 + ====================================================================== + + Iteration has converged in 16 steps. + + Final results: + Total CCSDT energy [au]: -75.065908296323 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 10598650568 diff --git a/O/NR/PySCF-MRCC/AE/aCV8Z/CCSDT/out.pyscf b/O/NR/PySCF-MRCC/AE/aCV8Z/CCSDT/out.pyscf new file mode 100644 index 0000000..1a8d18c --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV8Z/CCSDT/out.pyscf @@ -0,0 +1,22419 @@ +#INFO: **** input file is /lustre06/project/6058907/jaafar1/PySCF-MRCC/Oxygen/Neutral/AE/aCV8Z/CC4/input.py **** +import pyscf +from pyscf import cc, lib, tools, scf, symm, ao2mo +from pyscf.gto.basis import parse_gaussian +from pyscf.cc.mrcc import MRCCInterface +from pyscf.scf import atom_hf + +name = 'out' +mol = pyscf.M( + atom = ''' + O + ''', + unit = 'angstrom', + basis = { + 'O' : parse_gaussian.load('O-aCV8Z-FELLER.gbs', 'O') + }, + charge = 0, + spin = 2, + symmetry = True, + verbose = 9, + symmetry_subgroup = 'D2h', + output = name +'.txt', + max_memory = 1950000, +) + +original_AtomSphAverageRHF = atom_hf.AtomSphAverageRHF + +class CustomAtomSphAverageRHF(original_AtomSphAverageRHF): + def __init__(self, mol): + super().__init__(mol) + self.max_cycle = 9999 + self.direct_scf = False + +atom_hf.AtomSphAverageRHF = CustomAtomSphAverageRHF + +mf = mol.UHF().set( + conv_tol=1e-10, + max_cycle=9999, + ddm_tol=1e-11, + direct_scf=False, + chkfile=name + '.chk', + init_guess='atom', + irrep_nelec={'Ag': 4, 'B3u': 2, 'B2u': 1, 'B1u': 1} +) + +mf.kernel() + +atom_hf.AtomSphAverageRHF = original_AtomSphAverageRHF + +#pyscf.tools.fcidump.from_chkfile_uhf('FCIdump',name+'.chk',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False,orbsym=None) +pyscf.tools.fcidump.from_scf_uhf(mf,'fort.55',tol=1e-18, float_format='% 0.20E',molpro_orbsym=False) + +#MRCCInterface.run_mrcc(mf, fort_file='fort.55', mrcc_input_file='MINP', tol=1e-18, float_format='% 0.20E', molpro_orbsym=False) +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='nl10802.narval.calcul.quebec', release='4.18.0-553.40.1.el8_10.x86_64', version='#1 SMP Thu Feb 13 13:28:49 UTC 2025', machine='x86_64') Threads 4 +Python 3.12.4 (main, Jun 7 2024, 23:47:47) [GCC 13.3.0] +numpy 2.1.1 scipy 1.14.1 h5py 3.12.0 +Date: Wed Mar 26 07:20:00 2025 +PySCF version 2.7.0 +PySCF path /home/jaafar1/projects/def-nike-ab/jaafar1/VENV/MRCCInterface/lib/python3.12/site-packages/pyscf + +[CONFIG] ARGPARSE = False +[CONFIG] DEBUG = False +[CONFIG] MAX_MEMORY = 4000 +[CONFIG] TMPDIR = /tmp +[CONFIG] UNIT = angstrom +[CONFIG] VERBOSE = 3 +[CONFIG] conf_file = None +[INPUT] verbose = 9 +[INPUT] max_memory = 1950000 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 8 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 2 +[INPUT] symmetry True subgroup D2h +[INPUT] Mole.unit = angstrom +[INPUT] Symbol X Y Z unit X Y Z unit Magmom +[INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 +[INPUT] ---------------- BASIS SET ---------------- +[INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... +[INPUT] O +[INPUT] 0 0 [5 /1 ] 4968020 4e-07 + 767184 2.7e-06 + 179922 1.38e-05 + 52168.4 5.68e-05 + 17293.4 0.0002042 +[INPUT] 0 0 [1 /1 ] 6310.47 1 +[INPUT] 0 0 [1 /1 ] 2481.42 1 +[INPUT] 0 0 [1 /1 ] 1036.75 1 +[INPUT] 0 0 [1 /1 ] 454.07 1 +[INPUT] 0 0 [1 /1 ] 205.802 1 +[INPUT] 0 0 [1 /1 ] 95.7597 1 +[INPUT] 0 0 [1 /1 ] 45.6038 1 +[INPUT] 0 0 [1 /1 ] 22.1827 1 +[INPUT] 0 0 [1 /1 ] 11.0045 1 +[INPUT] 0 0 [1 /1 ] 5.53001 1 +[INPUT] 0 0 [1 /1 ] 2.74694 1 +[INPUT] 0 0 [1 /1 ] 1.32605 1 +[INPUT] 0 0 [1 /1 ] 0.626784 1 +[INPUT] 0 0 [1 /1 ] 0.293908 1 +[INPUT] 0 0 [1 /1 ] 0.134983 1 +[INPUT] 0 0 [1 /1 ] 0.05348 1 +[INPUT] 1 0 [1 /1 ] 715.722 1 +[INPUT] 1 0 [1 /1 ] 398.686 1 +[INPUT] 1 0 [1 /1 ] 222.084 1 +[INPUT] 1 0 [1 /1 ] 123.71 1 +[INPUT] 1 0 [1 /1 ] 68.911 1 +[INPUT] 1 0 [1 /1 ] 38.386 1 +[INPUT] 1 0 [1 /1 ] 21.383 1 +[INPUT] 1 0 [1 /1 ] 5.19284 1 +[INPUT] 1 0 [1 /1 ] 2.61534 1 +[INPUT] 1 0 [1 /1 ] 1.32159 1 +[INPUT] 1 0 [1 /1 ] 0.661978 1 +[INPUT] 1 0 [14 /1 ] 4020.41 4.8e-06 + 930.561 4.58e-05 + 295.517 0.0002727 + 113.498 0.0012066 + 48.5521 0.0044153 + 22.1428 0.013709 + 10.5381 0.0367503 + 5.19284 0.0852628 + 2.61534 0.163951 + 1.32159 0.248538 + 0.661978 0.29319 + 0.327398 0.257051 + 0.159348 0.135919 + 0.074582 0.0233347 +[INPUT] 1 0 [1 /1 ] 0.327398 1 +[INPUT] 1 0 [1 /1 ] 0.159348 1 +[INPUT] 1 0 [1 /1 ] 0.074582 1 +[INPUT] 1 0 [1 /1 ] 0.03191 1 +[INPUT] 2 0 [1 /1 ] 546.298 1 +[INPUT] 2 0 [1 /1 ] 299.429 1 +[INPUT] 2 0 [1 /1 ] 164.119 1 +[INPUT] 2 0 [1 /1 ] 89.954 1 +[INPUT] 2 0 [1 /1 ] 49.305 1 +[INPUT] 2 0 [1 /1 ] 27.024 1 +[INPUT] 2 0 [1 /1 ] 12.9767 1 +[INPUT] 2 0 [1 /1 ] 6.65877 1 +[INPUT] 2 0 [1 /1 ] 3.41684 1 +[INPUT] 2 0 [1 /1 ] 1.7533 1 +[INPUT] 2 0 [1 /1 ] 0.89968 1 +[INPUT] 2 0 [1 /1 ] 0.46165 1 +[INPUT] 2 0 [1 /1 ] 0.2369 1 +[INPUT] 2 0 [1 /1 ] 0.09777 1 +[INPUT] 3 0 [1 /1 ] 406.828 1 +[INPUT] 3 0 [1 /1 ] 211 1 +[INPUT] 3 0 [1 /1 ] 109.434 1 +[INPUT] 3 0 [1 /1 ] 56.758 1 +[INPUT] 3 0 [1 /1 ] 29.437 1 +[INPUT] 3 0 [1 /1 ] 12.7941 1 +[INPUT] 3 0 [1 /1 ] 6.48093 1 +[INPUT] 3 0 [1 /1 ] 3.28295 1 +[INPUT] 3 0 [1 /1 ] 1.66299 1 +[INPUT] 3 0 [1 /1 ] 0.8424 1 +[INPUT] 3 0 [1 /1 ] 0.42672 1 +[INPUT] 3 0 [1 /1 ] 0.18007 1 +[INPUT] 4 0 [1 /1 ] 245.619 1 +[INPUT] 4 0 [1 /1 ] 109.132 1 +[INPUT] 4 0 [1 /1 ] 48.489 1 +[INPUT] 4 0 [1 /1 ] 21.544 1 +[INPUT] 4 0 [1 /1 ] 7.22853 1 +[INPUT] 4 0 [1 /1 ] 3.91156 1 +[INPUT] 4 0 [1 /1 ] 2.11666 1 +[INPUT] 4 0 [1 /1 ] 1.14538 1 +[INPUT] 4 0 [1 /1 ] 0.6198 1 +[INPUT] 4 0 [1 /1 ] 0.27223 1 +[INPUT] 5 0 [1 /1 ] 172.241 1 +[INPUT] 5 0 [1 /1 ] 68.182 1 +[INPUT] 5 0 [1 /1 ] 26.99 1 +[INPUT] 5 0 [1 /1 ] 7.81133 1 +[INPUT] 5 0 [1 /1 ] 4.05272 1 +[INPUT] 5 0 [1 /1 ] 2.10265 1 +[INPUT] 5 0 [1 /1 ] 1.09091 1 +[INPUT] 5 0 [1 /1 ] 0.52508 1 +[INPUT] 6 0 [1 /1 ] 157.813 1 +[INPUT] 6 0 [1 /1 ] 60.942 1 +[INPUT] 6 0 [1 /1 ] 6.10477 1 +[INPUT] 6 0 [1 /1 ] 2.95271 1 +[INPUT] 6 0 [1 /1 ] 1.42815 1 +[INPUT] 6 0 [1 /1 ] 0.74042 1 +[INPUT] 7 0 [1 /1 ] 107.188 1 +[INPUT] 7 0 [1 /1 ] 4.75927 1 +[INPUT] 7 0 [1 /1 ] 2.18588 1 +[INPUT] 7 0 [1 /1 ] 1.0942 1 +[INPUT] 8 0 [1 /1 ] 3.22427 1 +[INPUT] 8 0 [1 /1 ] 1.614 1 + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup D2h +symmetry origin: [0. 0. 0.] +symmetry axis x: [1. 0. 0.] +symmetry axis y: [0. 1. 0.] +symmetry axis z: [0. 0. 1.] +num. orbitals of irrep Ag = 109 +num. orbitals of irrep B1g = 60 +num. orbitals of irrep B2g = 60 +num. orbitals of irrep B3g = 60 +num. orbitals of irrep Au = 40 +num. orbitals of irrep B1u = 80 +num. orbitals of irrep B2u = 80 +num. orbitals of irrep B3u = 80 +number of shells = 89 +number of NR pGTOs = 612 +number of NR cGTOs = 569 +basis = {'O': [[0, [4968020.0, 4e-07], [767184.0, 2.7e-06], [179922.0, 1.38e-05], [52168.4, 5.68e-05], [17293.4, 0.0002042]], [0, [6310.47, 1.0]], [0, [2481.42, 1.0]], [0, [1036.75, 1.0]], [0, [454.07, 1.0]], [0, [205.802, 1.0]], [0, [95.7597, 1.0]], [0, [45.6038, 1.0]], [0, [22.1827, 1.0]], [0, [11.0045, 1.0]], [0, [5.53001, 1.0]], [0, [2.74694, 1.0]], [0, [1.32605, 1.0]], [0, [0.626784, 1.0]], [0, [0.293908, 1.0]], [0, [0.134983, 1.0]], [0, [0.05348, 1.0]], [1, [715.722, 1.0]], [1, [398.686, 1.0]], [1, [222.084, 1.0]], [1, [123.71, 1.0]], [1, [68.911, 1.0]], [1, [38.386, 1.0]], [1, [21.383, 1.0]], [1, [5.19284, 1.0]], [1, [2.61534, 1.0]], [1, [1.32159, 1.0]], [1, [0.661978, 1.0]], [1, [4020.41, 4.8e-06], [930.561, 4.58e-05], [295.517, 0.0002727], [113.498, 0.0012066], [48.5521, 0.0044153], [22.1428, 0.013709], [10.5381, 0.0367503], [5.19284, 0.0852628], [2.61534, 0.163951], [1.32159, 0.248538], [0.661978, 0.29319], [0.327398, 0.257051], [0.159348, 0.135919], [0.074582, 0.0233347]], [1, [0.327398, 1.0]], [1, [0.159348, 1.0]], [1, [0.074582, 1.0]], [1, [0.03191, 1.0]], [2, [546.298, 1.0]], [2, [299.429, 1.0]], [2, [164.119, 1.0]], [2, [89.954, 1.0]], [2, [49.305, 1.0]], [2, [27.024, 1.0]], [2, [12.9767, 1.0]], [2, [6.65877, 1.0]], [2, [3.41684, 1.0]], [2, [1.7533, 1.0]], [2, [0.89968, 1.0]], [2, [0.46165, 1.0]], [2, [0.2369, 1.0]], [2, [0.09777, 1.0]], [3, [406.828, 1.0]], [3, [211.0, 1.0]], [3, [109.434, 1.0]], [3, [56.758, 1.0]], [3, [29.437, 1.0]], [3, [12.7941, 1.0]], [3, [6.48093, 1.0]], [3, [3.28295, 1.0]], [3, [1.66299, 1.0]], [3, [0.8424, 1.0]], [3, [0.42672, 1.0]], [3, [0.18007, 1.0]], [4, [245.619, 1.0]], [4, [109.132, 1.0]], [4, [48.489, 1.0]], [4, [21.544, 1.0]], [4, [7.22853, 1.0]], [4, [3.91156, 1.0]], [4, [2.11666, 1.0]], [4, [1.14538, 1.0]], [4, [0.6198, 1.0]], [4, [0.27223, 1.0]], [5, [172.241, 1.0]], [5, [68.182, 1.0]], [5, [26.99, 1.0]], [5, [7.81133, 1.0]], [5, [4.05272, 1.0]], [5, [2.10265, 1.0]], [5, [1.09091, 1.0]], [5, [0.52508, 1.0]], [6, [157.813, 1.0]], [6, [60.942, 1.0]], [6, [6.10477, 1.0]], [6, [2.95271, 1.0]], [6, [1.42815, 1.0]], [6, [0.74042, 1.0]], [7, [107.188, 1.0]], [7, [4.75927, 1.0]], [7, [2.18588, 1.0]], [7, [1.0942, 1.0]], [8, [3.22427, 1.0]], [8, [1.614, 1.0]]]} +ecp = {} +bas 0, expnt(s) = [4968020. 767184. 179922. 52168.4 17293.4] +bas 1, expnt(s) = [6310.47] +bas 2, expnt(s) = [2481.42] +bas 3, expnt(s) = [1036.75] +bas 4, expnt(s) = [454.07] +bas 5, expnt(s) = [205.802] +bas 6, expnt(s) = [95.7597] +bas 7, expnt(s) = [45.6038] +bas 8, expnt(s) = [22.1827] +bas 9, expnt(s) = [11.0045] +bas 10, expnt(s) = [5.53001] +bas 11, expnt(s) = [2.74694] +bas 12, expnt(s) = [1.32605] +bas 13, expnt(s) = [0.626784] +bas 14, expnt(s) = [0.293908] +bas 15, expnt(s) = [0.134983] +bas 16, expnt(s) = [0.05348] +bas 17, expnt(s) = [715.722] +bas 18, expnt(s) = [398.686] +bas 19, expnt(s) = [222.084] +bas 20, expnt(s) = [123.71] +bas 21, expnt(s) = [68.911] +bas 22, expnt(s) = [38.386] +bas 23, expnt(s) = [21.383] +bas 24, expnt(s) = [5.19284] +bas 25, expnt(s) = [2.61534] +bas 26, expnt(s) = [1.32159] +bas 27, expnt(s) = [0.661978] +bas 28, expnt(s) = [4.02041e+03 9.30561e+02 2.95517e+02 1.13498e+02 4.85521e+01 2.21428e+01 + 1.05381e+01 5.19284e+00 2.61534e+00 1.32159e+00 6.61978e-01 3.27398e-01 + 1.59348e-01 7.45820e-02] +bas 29, expnt(s) = [0.327398] +bas 30, expnt(s) = [0.159348] +bas 31, expnt(s) = [0.074582] +bas 32, expnt(s) = [0.03191] +bas 33, expnt(s) = [546.298] +bas 34, expnt(s) = [299.429] +bas 35, expnt(s) = [164.119] +bas 36, expnt(s) = [89.954] +bas 37, expnt(s) = [49.305] +bas 38, expnt(s) = [27.024] +bas 39, expnt(s) = [12.9767] +bas 40, expnt(s) = [6.65877] +bas 41, expnt(s) = [3.41684] +bas 42, expnt(s) = [1.7533] +bas 43, expnt(s) = [0.89968] +bas 44, expnt(s) = [0.46165] +bas 45, expnt(s) = [0.2369] +bas 46, expnt(s) = [0.09777] +bas 47, expnt(s) = [406.828] +bas 48, expnt(s) = [211.] +bas 49, expnt(s) = [109.434] +bas 50, expnt(s) = [56.758] +bas 51, expnt(s) = [29.437] +bas 52, expnt(s) = [12.7941] +bas 53, expnt(s) = [6.48093] +bas 54, expnt(s) = [3.28295] +bas 55, expnt(s) = [1.66299] +bas 56, expnt(s) = [0.8424] +bas 57, expnt(s) = [0.42672] +bas 58, expnt(s) = [0.18007] +bas 59, expnt(s) = [245.619] +bas 60, expnt(s) = [109.132] +bas 61, expnt(s) = [48.489] +bas 62, expnt(s) = [21.544] +bas 63, expnt(s) = [7.22853] +bas 64, expnt(s) = [3.91156] +bas 65, expnt(s) = [2.11666] +bas 66, expnt(s) = [1.14538] +bas 67, expnt(s) = [0.6198] +bas 68, expnt(s) = [0.27223] +bas 69, expnt(s) = [172.241] +bas 70, expnt(s) = [68.182] +bas 71, expnt(s) = [26.99] +bas 72, expnt(s) = [7.81133] +bas 73, expnt(s) = [4.05272] +bas 74, expnt(s) = [2.10265] +bas 75, expnt(s) = [1.09091] +bas 76, expnt(s) = [0.52508] +bas 77, expnt(s) = [157.813] +bas 78, expnt(s) = [60.942] +bas 79, expnt(s) = [6.10477] +bas 80, expnt(s) = [2.95271] +bas 81, expnt(s) = [1.42815] +bas 82, expnt(s) = [0.74042] +bas 83, expnt(s) = [107.188] +bas 84, expnt(s) = [4.75927] +bas 85, expnt(s) = [2.18588] +bas 86, expnt(s) = [1.0942] +bas 87, expnt(s) = [3.22427] +bas 88, expnt(s) = [1.614] +CPU time: 18.88 +arg.atm = [[ 8 20 1 23 0 0]] +arg.bas = [[ 0 0 5 1 0 24 29 0] + [ 0 0 1 1 0 34 35 0] + [ 0 0 1 1 0 36 37 0] + [ 0 0 1 1 0 38 39 0] + [ 0 0 1 1 0 40 41 0] + [ 0 0 1 1 0 42 43 0] + [ 0 0 1 1 0 44 45 0] + [ 0 0 1 1 0 46 47 0] + [ 0 0 1 1 0 48 49 0] + [ 0 0 1 1 0 50 51 0] + [ 0 0 1 1 0 52 53 0] + [ 0 0 1 1 0 54 55 0] + [ 0 0 1 1 0 56 57 0] + [ 0 0 1 1 0 58 59 0] + [ 0 0 1 1 0 60 61 0] + [ 0 0 1 1 0 62 63 0] + [ 0 0 1 1 0 64 65 0] + [ 0 1 1 1 0 66 67 0] + [ 0 1 1 1 0 68 69 0] + [ 0 1 1 1 0 70 71 0] + [ 0 1 1 1 0 72 73 0] + [ 0 1 1 1 0 74 75 0] + [ 0 1 1 1 0 76 77 0] + [ 0 1 1 1 0 78 79 0] + [ 0 1 1 1 0 80 81 0] + [ 0 1 1 1 0 82 83 0] + [ 0 1 1 1 0 84 85 0] + [ 0 1 1 1 0 86 87 0] + [ 0 1 14 1 0 88 102 0] + [ 0 1 1 1 0 116 117 0] + [ 0 1 1 1 0 118 119 0] + [ 0 1 1 1 0 120 121 0] + [ 0 1 1 1 0 122 123 0] + [ 0 2 1 1 0 124 125 0] + [ 0 2 1 1 0 126 127 0] + [ 0 2 1 1 0 128 129 0] + [ 0 2 1 1 0 130 131 0] + [ 0 2 1 1 0 132 133 0] + [ 0 2 1 1 0 134 135 0] + [ 0 2 1 1 0 136 137 0] + [ 0 2 1 1 0 138 139 0] + [ 0 2 1 1 0 140 141 0] + [ 0 2 1 1 0 142 143 0] + [ 0 2 1 1 0 144 145 0] + [ 0 2 1 1 0 146 147 0] + [ 0 2 1 1 0 148 149 0] + [ 0 2 1 1 0 150 151 0] + [ 0 3 1 1 0 152 153 0] + [ 0 3 1 1 0 154 155 0] + [ 0 3 1 1 0 156 157 0] + [ 0 3 1 1 0 158 159 0] + [ 0 3 1 1 0 160 161 0] + [ 0 3 1 1 0 162 163 0] + [ 0 3 1 1 0 164 165 0] + [ 0 3 1 1 0 166 167 0] + [ 0 3 1 1 0 168 169 0] + [ 0 3 1 1 0 170 171 0] + [ 0 3 1 1 0 172 173 0] + [ 0 3 1 1 0 174 175 0] + [ 0 4 1 1 0 176 177 0] + [ 0 4 1 1 0 178 179 0] + [ 0 4 1 1 0 180 181 0] + [ 0 4 1 1 0 182 183 0] + [ 0 4 1 1 0 184 185 0] + [ 0 4 1 1 0 186 187 0] + [ 0 4 1 1 0 188 189 0] + [ 0 4 1 1 0 190 191 0] + [ 0 4 1 1 0 192 193 0] + [ 0 4 1 1 0 194 195 0] + [ 0 5 1 1 0 196 197 0] + [ 0 5 1 1 0 198 199 0] + [ 0 5 1 1 0 200 201 0] + [ 0 5 1 1 0 202 203 0] + [ 0 5 1 1 0 204 205 0] + [ 0 5 1 1 0 206 207 0] + [ 0 5 1 1 0 208 209 0] + [ 0 5 1 1 0 210 211 0] + [ 0 6 1 1 0 212 213 0] + [ 0 6 1 1 0 214 215 0] + [ 0 6 1 1 0 216 217 0] + [ 0 6 1 1 0 218 219 0] + [ 0 6 1 1 0 220 221 0] + [ 0 6 1 1 0 222 223 0] + [ 0 7 1 1 0 224 225 0] + [ 0 7 1 1 0 226 227 0] + [ 0 7 1 1 0 228 229 0] + [ 0 7 1 1 0 230 231 0] + [ 0 8 1 1 0 232 233 0] + [ 0 8 1 1 0 234 235 0]] +arg.env = [0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 + 4.96802000e+06 7.67184000e+05 1.79922000e+05 5.21684000e+04 + 1.72934000e+04 4.08657982e+02 6.79517913e+02 1.17045516e+03 + 1.90355954e+03 2.98970626e+03 6.31047000e+03 1.78879801e+03 + 2.48142000e+03 8.88260261e+02 1.03675000e+03 4.61605056e+02 + 4.54070000e+02 2.48517589e+02 2.05802000e+02 1.37278403e+02 + 9.57597000e+01 7.73396330e+01 4.56038000e+01 4.43369484e+01 + 2.21827000e+01 2.58241377e+01 1.10045000e+01 1.52648577e+01 + 5.53001000e+00 9.11086186e+00 2.74694000e+00 5.39078367e+00 + 1.32605000e+00 3.12201474e+00 6.26784000e-01 1.77972725e+00 + 2.93908000e-01 1.00849461e+00 1.34983000e-01 5.62631873e-01 + 5.34800000e-02 2.80969108e-01 7.15722000e+02 1.07997786e+04 + 3.98686000e+02 5.19724421e+03 2.22084000e+02 2.50109957e+03 + 1.23710000e+02 1.20362279e+03 6.89110000e+01 5.79222045e+02 + 3.83860000e+01 2.78740751e+02 2.13830000e+01 1.34143671e+02 + 5.19284000e+00 2.28686522e+01 2.61534000e+00 9.70274433e+00 + 1.32159000e+00 4.13385579e+00 6.61978000e-01 1.74196265e+00 + 4.02041000e+03 9.30561000e+02 2.95517000e+02 1.13498000e+02 + 4.85521000e+01 2.21428000e+01 1.05381000e+01 5.19284000e+00 + 2.61534000e+00 1.32159000e+00 6.61978000e-01 3.27398000e-01 + 1.59348000e-01 7.45820000e-02 4.48294426e-01 6.86721600e-01 + 9.74759317e-01 1.30401550e+00 1.65083783e+00 1.92101439e+00 + 2.03562583e+00 1.94984432e+00 1.59077382e+00 1.02741973e+00 + 5.10725767e-01 1.85715647e-01 3.99206508e-02 2.65325459e-03 + 3.27398000e-01 7.22485974e-01 1.59348000e-01 2.93709277e-01 + 7.45820000e-02 1.13704309e-01 3.19100000e-02 3.93453033e-02 + 5.46298000e+02 1.61076137e+05 2.99429000e+02 5.62397836e+04 + 1.64119000e+02 1.96361976e+04 8.99540000e+01 6.85591187e+03 + 4.93050000e+01 2.39380391e+03 2.70240000e+01 8.35778591e+02 + 1.29767000e+01 2.31508451e+02 6.65877000e+00 7.20226192e+01 + 3.41684000e+00 2.24064220e+01 1.75330000e+00 6.97072249e+00 + 8.99680000e-01 2.16862022e+00 4.61650000e-01 6.74647408e-01 + 2.36900000e-01 2.09902805e-01 9.77700000e-02 4.46055822e-02 + 4.06828000e+02 1.46617139e+06 2.11000000e+02 3.34692427e+05 + 1.09434000e+02 7.64016922e+04 5.67580000e+01 1.74409967e+04 + 2.94370000e+01 3.98126279e+03 1.27941000e+01 6.10635823e+02 + 6.48093000e+00 1.32188707e+02 3.28295000e+00 2.86157390e+01 + 1.66299000e+00 6.19458257e+00 8.42400000e-01 1.34099348e+00 + 4.26720000e-01 2.90290022e-01 1.80070000e-01 4.16632776e-02 + 2.45619000e+02 4.92197598e+06 1.09132000e+02 5.28795094e+05 + 4.84890000e+01 5.68117253e+04 2.15440000e+01 6.10332559e+03 + 7.22853000e+00 3.02905088e+02 3.91156000e+00 5.59605008e+01 + 2.11666000e+00 1.03385501e+01 1.14538000e+00 1.90998735e+00 + 6.19800000e-01 3.52866903e-01 2.72230000e-01 3.67276428e-02 + 1.72241000e+02 1.46790012e+07 6.81820000e+01 7.22236444e+05 + 2.69900000e+01 3.55354755e+04 7.81133000e+00 6.31842680e+02 + 4.05272000e+00 7.48909267e+01 2.10265000e+00 8.87657578e+00 + 1.09091000e+00 1.05212358e+00 5.25080000e-01 9.77204717e-02 + 1.57813000e+02 7.69744305e+07 6.09420000e+01 2.17144439e+06 + 6.10477000e+00 3.88661009e+02 2.95271000e+00 2.55058062e+01 + 1.42815000e+00 1.67383605e+00 7.40420000e-01 1.42512876e-01 + 1.07188000e+02 9.64754146e+07 4.75927000e+00 1.72124187e+02 + 2.18588000e+00 6.30532224e+00 1.09420000e+00 3.33009376e-01 + 3.22427000e+00 2.86516830e+01 1.61400000e+00 1.07063823e+00] +ecpbas = [] + + +******** ******** +method = SymAdaptedUHF +initial guess = atom +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-10 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-11 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = out.chk +max_memory 1950000 MB (current use 99 MB) +number electrons alpha = 5 beta = 3 +irrep_nelec {'Ag': 4, 'B3u': 2, 'B2u': 1, 'B1u': 1} +Freeze 8 electrons in irreps ['Ag', 'B3u', 'B2u', 'B1u'] + 0 free electrons in irreps B1g B2g B3g Au +cond(S) = 1854043.378537074 +Set gradient conv threshold to 1e-05 +Spherically averaged atomic HF for {'O'} + + +******** ******** +method = CustomAtomSphAverageRHF +initial guess = minao +damping factor = 0 +level_shift factor = 0 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +diis_damp = 0 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF ddm_tol = 1e-10 +SCF max_cycles = 9999 +direct_scf = False +chkfile to save SCF result = /tmp/tmp1mskeoco +max_memory 1950000 MB (current use 108 MB) +atom = O +Set gradient conv threshold to 3.16228e-05 +Initial guess from minao. +Nelec from initial guess = 7.999994825213992 +E1 = -103.08828840617913 E_coul = 28.805808698159073 +init E= -74.2824797080201 +l = 0 e_0 = -20.7014964 +l = 0 e_1 = -1.26312226 +l = 0 e_2 = 0.0885869674 +l = 0 e_3 = 0.469121571 +l = 0 e_4 = 1.53655522 +l = 0 e_5 = 4.217855 +l = 0 e_6 = 10.6637927 +l = 0 e_7 = 25.682334 +l = 0 e_8 = 59.6127178 +l = 0 e_9 = 134.883025 +l = 0 e_10 = 301.441034 +l = 0 e_11 = 673.282172 +l = 0 e_12 = 1518.34373 +l = 0 e_13 = 3495.06655 +l = 0 e_14 = 8347.67832 +l = 0 e_15 = 21422.0032 +l = 0 e_16 = 78599.3351 +l = 1 e_0 = -0.39107629 +l = 1 e_1 = 0.0688444274 +l = 1 e_2 = 0.264812476 +l = 1 e_3 = 0.731226262 +l = 1 e_4 = 1.75000454 +l = 1 e_5 = 3.8922702 +l = 1 e_6 = 8.34864911 +l = 1 e_7 = 17.6256377 +l = 1 e_8 = 36.9999303 +l = 1 e_9 = 76.9484147 +l = 1 e_10 = 155.720396 +l = 1 e_11 = 304.563855 +l = 1 e_12 = 581.648855 +l = 1 e_13 = 1098.58544 +l = 1 e_14 = 2097.9577 +l = 1 e_15 = 4156.29038 +l = 2 e_0 = 0.286726875 +l = 2 e_1 = 0.84139799 +l = 2 e_2 = 1.88883081 +l = 2 e_3 = 3.88730659 +l = 2 e_4 = 7.76694051 +l = 2 e_5 = 15.4003641 +l = 2 e_6 = 30.6168177 +l = 2 e_7 = 61.1919954 +l = 2 e_8 = 123.065457 +l = 2 e_9 = 243.989057 +l = 2 e_10 = 473.065718 +l = 2 e_11 = 905.52093 +l = 2 e_12 = 1744.0296 +l = 2 e_13 = 3490.58602 +l = 3 e_0 = 0.713603798 +l = 3 e_1 = 1.97627776 +l = 3 e_2 = 4.36922033 +l = 3 e_3 = 8.92060919 +l = 3 e_4 = 17.8046242 +l = 3 e_5 = 35.6043696 +l = 3 e_6 = 72.1674409 +l = 3 e_7 = 151.792963 +l = 3 e_8 = 315.77245 +l = 3 e_9 = 642.130405 +l = 3 e_10 = 1301.0848 +l = 3 e_11 = 2727.76499 +l = 4 e_0 = 1.33854026 +l = 4 e_1 = 3.43712145 +l = 4 e_2 = 7.19141836 +l = 4 e_3 = 13.9567289 +l = 4 e_4 = 26.5773839 +l = 4 e_5 = 51.5940797 +l = 4 e_6 = 121.260929 +l = 4 e_7 = 289.87465 +l = 4 e_8 = 680.523899 +l = 4 e_9 = 1633.51905 +l = 5 e_0 = 3.06625869 +l = 5 e_1 = 7.34910725 +l = 5 e_2 = 15.211677 +l = 5 e_3 = 30.2680921 +l = 5 e_4 = 61.2813384 +l = 5 e_5 = 170.762242 +l = 5 e_6 = 458.639921 +l = 5 e_7 = 1221.53743 +l = 6 e_0 = 5.03273575 +l = 6 e_1 = 11.4675405 +l = 6 e_2 = 24.1922777 +l = 6 e_3 = 51.7845734 +l = 6 e_4 = 426.209364 +l = 6 e_5 = 1235.30477 +l = 7 e_0 = 8.64402979 +l = 7 e_1 = 19.7048046 +l = 7 e_2 = 43.9252805 +l = 7 e_3 = 884.553561 + CPU time for initialize scf 2006.92 sec, wall time 520.07 sec +l = 0 e_0 = -20.7014964 +l = 0 e_1 = -1.26312226 +l = 0 e_2 = 0.0885869674 +l = 0 e_3 = 0.469121571 +l = 0 e_4 = 1.53655522 +l = 0 e_5 = 4.217855 +l = 0 e_6 = 10.6637927 +l = 0 e_7 = 25.682334 +l = 0 e_8 = 59.6127178 +l = 0 e_9 = 134.883025 +l = 0 e_10 = 301.441034 +l = 0 e_11 = 673.282172 +l = 0 e_12 = 1518.34373 +l = 0 e_13 = 3495.06655 +l = 0 e_14 = 8347.67832 +l = 0 e_15 = 21422.0032 +l = 0 e_16 = 78599.3351 +l = 1 e_0 = -0.39107629 +l = 1 e_1 = 0.0688444274 +l = 1 e_2 = 0.264812476 +l = 1 e_3 = 0.731226262 +l = 1 e_4 = 1.75000454 +l = 1 e_5 = 3.8922702 +l = 1 e_6 = 8.34864911 +l = 1 e_7 = 17.6256377 +l = 1 e_8 = 36.9999303 +l = 1 e_9 = 76.9484147 +l = 1 e_10 = 155.720396 +l = 1 e_11 = 304.563855 +l = 1 e_12 = 581.648855 +l = 1 e_13 = 1098.58544 +l = 1 e_14 = 2097.9577 +l = 1 e_15 = 4156.29038 +l = 2 e_0 = 0.286726875 +l = 2 e_1 = 0.84139799 +l = 2 e_2 = 1.88883081 +l = 2 e_3 = 3.88730659 +l = 2 e_4 = 7.76694051 +l = 2 e_5 = 15.4003641 +l = 2 e_6 = 30.6168177 +l = 2 e_7 = 61.1919954 +l = 2 e_8 = 123.065457 +l = 2 e_9 = 243.989057 +l = 2 e_10 = 473.065718 +l = 2 e_11 = 905.52093 +l = 2 e_12 = 1744.0296 +l = 2 e_13 = 3490.58602 +l = 3 e_0 = 0.713603798 +l = 3 e_1 = 1.97627776 +l = 3 e_2 = 4.36922033 +l = 3 e_3 = 8.92060919 +l = 3 e_4 = 17.8046242 +l = 3 e_5 = 35.6043696 +l = 3 e_6 = 72.1674409 +l = 3 e_7 = 151.792963 +l = 3 e_8 = 315.77245 +l = 3 e_9 = 642.130405 +l = 3 e_10 = 1301.0848 +l = 3 e_11 = 2727.76499 +l = 4 e_0 = 1.33854026 +l = 4 e_1 = 3.43712145 +l = 4 e_2 = 7.19141836 +l = 4 e_3 = 13.9567289 +l = 4 e_4 = 26.5773839 +l = 4 e_5 = 51.5940797 +l = 4 e_6 = 121.260929 +l = 4 e_7 = 289.87465 +l = 4 e_8 = 680.523899 +l = 4 e_9 = 1633.51905 +l = 5 e_0 = 3.06625869 +l = 5 e_1 = 7.34910725 +l = 5 e_2 = 15.211677 +l = 5 e_3 = 30.2680921 +l = 5 e_4 = 61.2813384 +l = 5 e_5 = 170.762242 +l = 5 e_6 = 458.639921 +l = 5 e_7 = 1221.53743 +l = 6 e_0 = 5.03273575 +l = 6 e_1 = 11.4675405 +l = 6 e_2 = 24.1922777 +l = 6 e_3 = 51.7845734 +l = 6 e_4 = 426.209364 +l = 6 e_5 = 1235.30477 +l = 7 e_0 = 8.64402979 +l = 7 e_1 = 19.7048046 +l = 7 e_2 = 43.9252805 +l = 7 e_3 = 884.553561 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.38803554959141 E_coul = 28.092143329971513 +cycle= 1 E= -74.2958922196199 delta_E= -0.0134 |g|= 0 |ddm|= 0.0445 + CPU time for cycle= 1 59.47 sec, wall time 14.94 sec +diis-norm(errvec)=0.135708 +diis-c [-0.01841673 1. ] +l = 0 e_0 = -20.87618 +l = 0 e_1 = -1.33249652 +l = 0 e_2 = 0.0858071606 +l = 0 e_3 = 0.458231465 +l = 0 e_4 = 1.5112476 +l = 0 e_5 = 4.16817496 +l = 0 e_6 = 10.5804186 +l = 0 e_7 = 25.5630858 +l = 0 e_8 = 59.4639154 +l = 0 e_9 = 134.713934 +l = 0 e_10 = 301.258558 +l = 0 e_11 = 673.089747 +l = 0 e_12 = 1518.14267 +l = 0 e_13 = 3494.85762 +l = 0 e_14 = 8347.46248 +l = 0 e_15 = 21421.7816 +l = 0 e_16 = 78599.1091 +l = 1 e_0 = -0.44718016 +l = 1 e_1 = 0.0682700027 +l = 1 e_2 = 0.260957322 +l = 1 e_3 = 0.719251784 +l = 1 e_4 = 1.72381575 +l = 1 e_5 = 3.84561369 +l = 1 e_6 = 8.27557185 +l = 1 e_7 = 17.5224312 +l = 1 e_8 = 36.867995 +l = 1 e_9 = 76.7941229 +l = 1 e_10 = 155.551026 +l = 1 e_11 = 304.384302 +l = 1 e_12 = 581.461588 +l = 1 e_13 = 1098.39142 +l = 1 e_14 = 2097.75687 +l = 1 e_15 = 4156.08113 +l = 2 e_0 = 0.285240831 +l = 2 e_1 = 0.83173114 +l = 2 e_2 = 1.86627919 +l = 2 e_3 = 3.84807388 +l = 2 e_4 = 7.70501597 +l = 2 e_5 = 15.3106425 +l = 2 e_6 = 30.4982054 +l = 2 e_7 = 61.0481943 +l = 2 e_8 = 122.902951 +l = 2 e_9 = 243.814271 +l = 2 e_10 = 472.88235 +l = 2 e_11 = 905.330441 +l = 2 e_12 = 1743.83211 +l = 2 e_13 = 3490.3799 +l = 3 e_0 = 0.711795882 +l = 3 e_1 = 1.96535062 +l = 3 e_2 = 4.34023839 +l = 3 e_3 = 8.86551358 +l = 3 e_4 = 17.7181894 +l = 3 e_5 = 35.4861041 +l = 3 e_6 = 72.0218951 +l = 3 e_7 = 151.627529 +l = 3 e_8 = 315.595162 +l = 3 e_9 = 641.944832 +l = 3 e_10 = 1300.89172 +l = 3 e_11 = 2727.56303 +l = 4 e_0 = 1.33632002 +l = 4 e_1 = 3.42499132 +l = 4 e_2 = 7.16022643 +l = 4 e_3 = 13.8983747 +l = 4 e_4 = 26.4864576 +l = 4 e_5 = 51.4682537 +l = 4 e_6 = 121.101457 +l = 4 e_7 = 289.698959 +l = 4 e_8 = 680.338304 +l = 4 e_9 = 1633.32383 +l = 5 e_0 = 3.06027464 +l = 5 e_1 = 7.32585714 +l = 5 e_2 = 15.1598805 +l = 5 e_3 = 30.1802239 +l = 5 e_4 = 61.1549936 +l = 5 e_5 = 170.597324 +l = 5 e_6 = 458.460081 +l = 5 e_7 = 1221.34731 +l = 6 e_0 = 5.02413729 +l = 6 e_1 = 11.437985 +l = 6 e_2 = 24.1271942 +l = 6 e_3 = 51.6744656 +l = 6 e_4 = 426.031224 +l = 6 e_5 = 1235.11669 +l = 7 e_0 = 8.62933066 +l = 7 e_1 = 19.6609201 +l = 7 e_2 = 43.8354131 +l = 7 e_3 = 884.370233 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.75731655896922 E_coul = 28.460173077725475 +cycle= 2 E= -74.2971434812438 delta_E= -0.00125 |g|= 0 |ddm|= 0.0602 + CPU time for cycle= 2 60.24 sec, wall time 15.13 sec +diis-norm(errvec)=0.0589258 +diis-c [-3.13916736e-04 2.94628229e-01 7.05371771e-01] +l = 0 e_0 = -20.8114035 +l = 0 e_1 = -1.31011215 +l = 0 e_2 = 0.0867431846 +l = 0 e_3 = 0.461563963 +l = 0 e_4 = 1.51951654 +l = 0 e_5 = 4.18545732 +l = 0 e_6 = 10.6105035 +l = 0 e_7 = 25.6069149 +l = 0 e_8 = 59.5190091 +l = 0 e_9 = 134.776714 +l = 0 e_10 = 301.326355 +l = 0 e_11 = 673.160986 +l = 0 e_12 = 1518.21635 +l = 0 e_13 = 3494.93295 +l = 0 e_14 = 8347.53885 +l = 0 e_15 = 21421.8586 +l = 0 e_16 = 78599.1864 +l = 1 e_0 = -0.425743505 +l = 1 e_1 = 0.0685057357 +l = 1 e_2 = 0.262506923 +l = 1 e_3 = 0.723895488 +l = 1 e_4 = 1.73368791 +l = 1 e_5 = 3.86292354 +l = 1 e_6 = 8.30245705 +l = 1 e_7 = 17.5603936 +l = 1 e_8 = 36.916663 +l = 1 e_9 = 76.8511845 +l = 1 e_10 = 155.613787 +l = 1 e_11 = 304.450934 +l = 1 e_12 = 581.531085 +l = 1 e_13 = 1098.4632 +l = 1 e_14 = 2097.83056 +l = 1 e_15 = 4156.15648 +l = 2 e_0 = 0.285831173 +l = 2 e_1 = 0.83516728 +l = 2 e_2 = 1.87453097 +l = 2 e_3 = 3.8624658 +l = 2 e_4 = 7.72771776 +l = 2 e_5 = 15.343704 +l = 2 e_6 = 30.5420843 +l = 2 e_7 = 61.1014652 +l = 2 e_8 = 122.963219 +l = 2 e_9 = 243.879227 +l = 2 e_10 = 472.950616 +l = 2 e_11 = 905.401293 +l = 2 e_12 = 1743.90511 +l = 2 e_13 = 3490.45481 +l = 3 e_0 = 0.712504897 +l = 3 e_1 = 1.96925963 +l = 3 e_2 = 4.35068676 +l = 3 e_3 = 8.88558068 +l = 3 e_4 = 17.7499821 +l = 3 e_5 = 35.5298478 +l = 3 e_6 = 72.0757902 +l = 3 e_7 = 151.688872 +l = 3 e_8 = 315.661147 +l = 3 e_9 = 642.014104 +l = 3 e_10 = 1300.96363 +l = 3 e_11 = 2727.63724 +l = 4 e_0 = 1.33718756 +l = 4 e_1 = 3.42931694 +l = 4 e_2 = 7.17139039 +l = 4 e_3 = 13.9195887 +l = 4 e_4 = 26.5199436 +l = 4 e_5 = 51.514826 +l = 4 e_6 = 121.160479 +l = 4 e_7 = 289.764258 +l = 4 e_8 = 680.407688 +l = 4 e_9 = 1633.39651 +l = 5 e_0 = 3.06246202 +l = 5 e_1 = 7.33408796 +l = 5 e_2 = 15.1785747 +l = 5 e_3 = 30.21255 +l = 5 e_4 = 61.2017903 +l = 5 e_5 = 170.658339 +l = 5 e_6 = 458.527055 +l = 5 e_7 = 1221.41846 +l = 6 e_0 = 5.02722519 +l = 6 e_1 = 11.4484479 +l = 6 e_2 = 24.1508479 +l = 6 e_3 = 51.7152086 +l = 6 e_4 = 426.097367 +l = 6 e_5 = 1235.18712 +l = 7 e_0 = 8.63451701 +l = 7 e_1 = 19.676593 +l = 7 e_2 = 43.8684744 +l = 7 e_3 = 884.438654 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.62522467813521 E_coul = 28.327697501280433 +cycle= 3 E= -74.2975271768548 delta_E= -0.000384 |g|= 0 |ddm|= 0.0256 + CPU time for cycle= 3 59.55 sec, wall time 14.96 sec +diis-norm(errvec)=0.00673112 +diis-c [-2.32237777e-06 -9.42529571e-02 -1.00406917e-01 1.19465987e+00] +l = 0 e_0 = -20.8148284 +l = 0 e_1 = -1.31226601 +l = 0 e_2 = 0.086653659 +l = 0 e_3 = 0.461187797 +l = 0 e_4 = 1.51879058 +l = 0 e_5 = 4.18426093 +l = 0 e_6 = 10.6087151 +l = 0 e_7 = 25.6044847 +l = 0 e_8 = 59.5160342 +l = 0 e_9 = 134.773442 +l = 0 e_10 = 301.323068 +l = 0 e_11 = 673.157872 +l = 0 e_12 = 1518.21346 +l = 0 e_13 = 3494.93026 +l = 0 e_14 = 8347.53631 +l = 0 e_15 = 21421.8562 +l = 0 e_16 = 78599.184 +l = 1 e_0 = -0.4266732 +l = 1 e_1 = 0.0684998492 +l = 1 e_2 = 0.262448363 +l = 1 e_3 = 0.723685569 +l = 1 e_4 = 1.73321171 +l = 1 e_5 = 3.86203046 +l = 1 e_6 = 8.30100792 +l = 1 e_7 = 17.5583299 +l = 1 e_8 = 36.9140195 +l = 1 e_9 = 76.8481052 +l = 1 e_10 = 155.610476 +l = 1 e_11 = 304.447573 +l = 1 e_12 = 581.52781 +l = 1 e_13 = 1098.46009 +l = 1 e_14 = 2097.82766 +l = 1 e_15 = 4156.15379 +l = 2 e_0 = 0.285801895 +l = 2 e_1 = 0.83494427 +l = 2 e_2 = 1.87407862 +l = 2 e_3 = 3.86167772 +l = 2 e_4 = 7.72647848 +l = 2 e_5 = 15.3419205 +l = 2 e_6 = 30.5397068 +l = 2 e_7 = 61.0985449 +l = 2 e_8 = 122.959929 +l = 2 e_9 = 243.8758 +l = 2 e_10 = 472.947238 +l = 2 e_11 = 905.398078 +l = 2 e_12 = 1743.90212 +l = 2 e_13 = 3490.45206 +l = 3 e_0 = 0.712467662 +l = 3 e_1 = 1.96901206 +l = 3 e_2 = 4.35008015 +l = 3 e_3 = 8.88447568 +l = 3 e_4 = 17.7482768 +l = 3 e_5 = 35.5274794 +l = 3 e_6 = 72.0727961 +l = 3 e_7 = 151.685459 +l = 3 e_8 = 315.657641 +l = 3 e_9 = 642.010725 +l = 3 e_10 = 1300.96049 +l = 3 e_11 = 2727.63439 +l = 4 e_0 = 1.33714116 +l = 4 e_1 = 3.42903748 +l = 4 e_2 = 7.17072731 +l = 4 e_3 = 13.9184249 +l = 4 e_4 = 26.5181665 +l = 4 e_5 = 51.5122938 +l = 4 e_6 = 121.157136 +l = 4 e_7 = 289.760674 +l = 4 e_8 = 680.404266 +l = 4 e_9 = 1633.39344 +l = 5 e_0 = 3.06232097 +l = 5 e_1 = 7.3335671 +l = 5 e_2 = 15.1775269 +l = 5 e_3 = 30.2108484 +l = 5 e_4 = 61.1992639 +l = 5 e_5 = 170.654855 +l = 5 e_6 = 458.523445 +l = 5 e_7 = 1221.41518 +l = 6 e_0 = 5.02701842 +l = 6 e_1 = 11.4477978 +l = 6 e_2 = 24.1495658 +l = 6 e_3 = 51.7130647 +l = 6 e_4 = 426.093673 +l = 6 e_5 = 1235.18373 +l = 7 e_0 = 8.63416579 +l = 7 e_1 = 19.6756763 +l = 7 e_2 = 43.866745 +l = 7 e_3 = 884.435053 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63311432432083 E_coul = 28.335582727460007 +cycle= 4 E= -74.2975315968608 delta_E= -4.42e-06 |g|= 0 |ddm|= 0.00123 + CPU time for cycle= 4 59.20 sec, wall time 14.87 sec +diis-norm(errvec)=0.000286803 +diis-c [-4.30247046e-09 1.19722057e-03 1.53936114e-03 -5.65244481e-02 + 1.05378787e+00] +l = 0 e_0 = -20.8149737 +l = 0 e_1 = -1.31237103 +l = 0 e_2 = 0.0866412978 +l = 0 e_3 = 0.461158451 +l = 0 e_4 = 1.51873949 +l = 0 e_5 = 4.18418315 +l = 0 e_6 = 10.6086125 +l = 0 e_7 = 25.6043616 +l = 0 e_8 = 59.5158972 +l = 0 e_9 = 134.773302 +l = 0 e_10 = 301.322938 +l = 0 e_11 = 673.157761 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.42672851 +l = 1 e_1 = 0.0684982693 +l = 1 e_2 = 0.262439537 +l = 1 e_3 = 0.723663369 +l = 1 e_4 = 1.73317151 +l = 1 e_5 = 3.86196715 +l = 1 e_6 = 8.30091994 +l = 1 e_7 = 17.5582197 +l = 1 e_8 = 36.9138914 +l = 1 e_9 = 76.847966 +l = 1 e_10 = 155.610334 +l = 1 e_11 = 304.447437 +l = 1 e_12 = 581.527685 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82757 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.285794336 +l = 2 e_1 = 0.834921667 +l = 2 e_2 = 1.87403931 +l = 2 e_3 = 3.86161695 +l = 2 e_4 = 7.72639644 +l = 2 e_5 = 15.3418176 +l = 2 e_6 = 30.5395845 +l = 2 e_7 = 61.0984068 +l = 2 e_8 = 122.959782 +l = 2 e_9 = 243.875656 +l = 2 e_10 = 472.947103 +l = 2 e_11 = 905.397959 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712457917 +l = 3 e_1 = 1.96898202 +l = 3 e_2 = 4.35002568 +l = 3 e_3 = 8.88439684 +l = 3 e_4 = 17.7481752 +l = 3 e_5 = 35.5273563 +l = 3 e_6 = 72.0726543 +l = 3 e_7 = 151.685307 +l = 3 e_8 = 315.657493 +l = 3 e_9 = 642.010591 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712899 +l = 4 e_1 = 3.42900224 +l = 4 e_2 = 7.17066745 +l = 4 e_3 = 13.9183421 +l = 4 e_4 = 26.5180619 +l = 4 e_5 = 51.5121652 +l = 4 e_6 = 121.156984 +l = 4 e_7 = 289.76052 +l = 4 e_8 = 680.40413 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.0622962 +l = 5 e_1 = 7.33351347 +l = 5 e_2 = 15.1774474 +l = 5 e_3 = 30.2107455 +l = 5 e_4 = 61.1991353 +l = 5 e_5 = 170.654698 +l = 5 e_6 = 458.523293 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698644 +l = 6 e_1 = 11.447736 +l = 6 e_2 = 24.1494766 +l = 6 e_3 = 51.7129475 +l = 6 e_4 = 426.093515 +l = 6 e_5 = 1235.1836 +l = 7 e_0 = 8.63412148 +l = 7 e_1 = 19.6756009 +l = 7 e_2 = 43.8666404 +l = 7 e_3 = 884.434904 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63344326450245 E_coul = 28.335911658056816 +cycle= 5 E= -74.2975316064456 delta_E= -9.58e-09 |g|= 0 |ddm|= 9e-05 + CPU time for cycle= 5 60.00 sec, wall time 15.07 sec +diis-norm(errvec)=1.16598e-05 +diis-c [-1.39913952e-11 -7.58049599e-05 -1.49433594e-04 8.55959431e-03 + -2.02555623e-01 1.19422127e+00] +l = 0 e_0 = -20.8149756 +l = 0 e_1 = -1.31237457 +l = 0 e_2 = 0.0866400072 +l = 0 e_3 = 0.461156958 +l = 0 e_4 = 1.51873713 +l = 0 e_5 = 4.18417999 +l = 0 e_6 = 10.6086096 +l = 0 e_7 = 25.6043593 +l = 0 e_8 = 59.5158952 +l = 0 e_9 = 134.7733 +l = 0 e_10 = 301.322936 +l = 0 e_11 = 673.157758 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426730814 +l = 1 e_1 = 0.0684981329 +l = 1 e_2 = 0.262438809 +l = 1 e_3 = 0.723661828 +l = 1 e_4 = 1.73316917 +l = 1 e_5 = 3.86196409 +l = 1 e_6 = 8.30091682 +l = 1 e_7 = 17.5582171 +l = 1 e_8 = 36.9138892 +l = 1 e_9 = 76.8479641 +l = 1 e_10 = 155.610332 +l = 1 e_11 = 304.447434 +l = 1 e_12 = 581.527683 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.285793264 +l = 2 e_1 = 0.834919898 +l = 2 e_2 = 1.87403675 +l = 2 e_3 = 3.86161366 +l = 2 e_4 = 7.72639324 +l = 2 e_5 = 15.3418148 +l = 2 e_6 = 30.5395822 +l = 2 e_7 = 61.0984049 +l = 2 e_8 = 122.959781 +l = 2 e_9 = 243.875654 +l = 2 e_10 = 472.947101 +l = 2 e_11 = 905.397957 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456579 +l = 3 e_1 = 1.96897928 +l = 3 e_2 = 4.35002213 +l = 3 e_3 = 8.88439342 +l = 3 e_4 = 17.7481725 +l = 3 e_5 = 35.5273541 +l = 3 e_6 = 72.0726524 +l = 3 e_7 = 151.685305 +l = 3 e_8 = 315.657491 +l = 3 e_9 = 642.010589 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712733 +l = 4 e_1 = 3.42899894 +l = 4 e_2 = 7.17066361 +l = 4 e_3 = 13.9183387 +l = 4 e_4 = 26.5180592 +l = 4 e_5 = 51.5121632 +l = 4 e_6 = 121.156982 +l = 4 e_7 = 289.760518 +l = 4 e_8 = 680.404128 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229332 +l = 5 e_1 = 7.33350942 +l = 5 e_2 = 15.1774438 +l = 5 e_3 = 30.2107428 +l = 5 e_4 = 61.1991333 +l = 5 e_5 = 170.654696 +l = 5 e_6 = 458.523291 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698299 +l = 6 e_1 = 11.4477318 +l = 6 e_2 = 24.1494733 +l = 6 e_3 = 51.7129453 +l = 6 e_4 = 426.093513 +l = 6 e_5 = 1235.1836 +l = 7 e_0 = 8.63411736 +l = 7 e_1 = 19.6755969 +l = 7 e_2 = 43.8666378 +l = 7 e_3 = 884.434901 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343164201297 E_coul = 28.33590003549932 +cycle= 6 E= -74.2975316065136 delta_E= -6.8e-11 |g|= 0 |ddm|= 7.3e-06 + CPU time for cycle= 6 60.18 sec, wall time 15.11 sec +diis-norm(errvec)=1.37812e-06 +diis-c [-1.05359144e-13 -1.92684490e-06 1.66203669e-05 -2.77857433e-04 + 6.27648902e-03 -7.10200978e-02 1.06500677e+00] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399265 +l = 0 e_3 = 0.461156805 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417943 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731382 +l = 1 e_1 = 0.0684981208 +l = 1 e_2 = 0.262438742 +l = 1 e_3 = 0.723661656 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.285793201 +l = 2 e_1 = 0.834919726 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161317 +l = 2 e_4 = 7.72639257 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456502 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.3500217 +l = 3 e_3 = 8.88439277 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712724 +l = 4 e_1 = 3.42899868 +l = 4 e_2 = 7.17066314 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343362520392 E_coul = 28.33590201868989 +cycle= 7 E= -74.297531606514 delta_E= -3.84e-13 |g|= 0 |ddm|= 3.38e-07 + CPU time for cycle= 7 60.17 sec, wall time 15.11 sec +diis-norm(errvec)=3.82168e-08 +diis-c [-2.86835882e-16 5.18930027e-07 -7.65947995e-07 -6.50288867e-06 + 2.29878582e-04 1.93186131e-03 -1.03013923e-01 1.10085893e+00] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399252 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360390499 E_coul = 28.335901997390955 +cycle= 8 E= -74.297531606514 delta_E= -1.42e-14 |g|= 0 |ddm|= 2.24e-08 + CPU time for cycle= 8 60.29 sec, wall time 15.14 sec +diis-norm(errvec)=1.64847e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.00430275e-15 2.29658129e-07 -2.12335301e-07 -5.55643948e-06 + 1.63757975e-04 3.06770398e-04 -3.93479804e-02 4.91736118e-01 + 5.47146873e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.6334336044763 E_coul = 28.33590199796228 +cycle= 9 E= -74.297531606514 delta_E= 2.84e-14 |g|= 0 |ddm|= 4.41e-10 + CPU time for cycle= 9 60.80 sec, wall time 15.27 sec +diis-norm(errvec)=1.02483e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.14965847e-16 3.55606101e-01 -4.22314645e-07 1.89296588e-06 + 1.63349988e-05 8.47638111e-04 -3.10868238e-02 3.19249421e-01 + 3.55365858e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360353709 E_coul = 28.335901997023065 +cycle= 10 E= -74.297531606514 delta_E= 0 |g|= 0 |ddm|= 2.54e-10 + CPU time for cycle= 10 59.46 sec, wall time 14.93 sec +diis-norm(errvec)=8.28796e-10 +Linear dependence found in DIIS error vectors. +diis-c [ 1.01350634e-16 2.54976403e-01 2.55031393e-01 -5.69142405e-06 + 1.82171925e-04 -8.20065270e-04 -8.71119252e-03 2.44499243e-01 + 2.54847738e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.633433603695 E_coul = 28.335901997180947 +cycle= 11 E= -74.297531606514 delta_E= -2.84e-14 |g|= 0 |ddm|= 1.97e-10 + CPU time for cycle= 11 59.21 sec, wall time 14.87 sec +diis-norm(errvec)=1.03736e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.53405025e-16 2.02842955e-01 2.02870259e-01 2.02840423e-01 + 3.24689639e-05 -5.16035573e-05 -7.02980161e-03 1.95750234e-01 + 2.02745065e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156805 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360179312 E_coul = 28.335901995279052 +cycle= 12 E= -74.2975316065141 delta_E= -2.84e-14 |g|= 0 |ddm|= 2.64e-10 + CPU time for cycle= 12 60.18 sec, wall time 15.11 sec +diis-norm(errvec)=1.92227e-09 +Linear dependence found in DIIS error vectors. +diis-c [-8.72371017e-16 1.67146874e-01 1.67102470e-01 1.67091097e-01 + 1.66953736e-01 2.17421195e-05 -1.64322189e-03 1.66223864e-01 + 1.67103439e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156805 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360257758 E_coul = 28.33590199606354 +cycle= 13 E= -74.297531606514 delta_E= 2.84e-14 |g|= 0 |ddm|= 3.03e-10 + CPU time for cycle= 13 59.89 sec, wall time 15.04 sec +diis-norm(errvec)=1.60445e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.50291621e-16 1.43212505e-01 1.43174950e-01 1.43166766e-01 + 1.43054862e-01 1.43113853e-01 -1.30001202e-03 1.42395518e-01 + 1.43181559e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360317447 E_coul = 28.335901996660432 +cycle= 14 E= -74.297531606514 delta_E= 0 |g|= 0 |ddm|= 1.14e-10 + CPU time for cycle= 14 59.91 sec, wall time 15.06 sec +diis-norm(errvec)=1.28742e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360485251 E_coul = 28.335901998338446 +cycle= 15 E= -74.2975316065141 delta_E= -2.84e-14 |g|= 0 |ddm|= 3.23e-10 + CPU time for cycle= 15 60.19 sec, wall time 15.13 sec +diis-norm(errvec)=9.4773e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.633433605233 E_coul = 28.33590199871893 +cycle= 16 E= -74.2975316065141 delta_E= 0 |g|= 0 |ddm|= 4.75e-10 + CPU time for cycle= 16 60.36 sec, wall time 15.16 sec +diis-norm(errvec)=3.52192e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360513774 E_coul = 28.335901998623658 +cycle= 17 E= -74.2975316065141 delta_E= -1.42e-14 |g|= 0 |ddm|= 1.42e-11 + CPU time for cycle= 17 59.28 sec, wall time 14.89 sec +l = 0 e_0 = -20.8149768 +l = 0 e_1 = -1.31237526 +l = 0 e_2 = 0.0866399253 +l = 0 e_3 = 0.461156804 +l = 0 e_4 = 1.5187368 +l = 0 e_5 = 4.18417942 +l = 0 e_6 = 10.6086088 +l = 0 e_7 = 25.6043583 +l = 0 e_8 = 59.5158941 +l = 0 e_9 = 134.773299 +l = 0 e_10 = 301.322934 +l = 0 e_11 = 673.157757 +l = 0 e_12 = 1518.21337 +l = 0 e_13 = 3494.93019 +l = 0 e_14 = 8347.53625 +l = 0 e_15 = 21421.8561 +l = 0 e_16 = 78599.1839 +l = 1 e_0 = -0.426731387 +l = 1 e_1 = 0.0684981205 +l = 1 e_2 = 0.262438741 +l = 1 e_3 = 0.723661655 +l = 1 e_4 = 1.73316884 +l = 1 e_5 = 3.86196357 +l = 1 e_6 = 8.3009161 +l = 1 e_7 = 17.5582162 +l = 1 e_8 = 36.9138882 +l = 1 e_9 = 76.847963 +l = 1 e_10 = 155.610331 +l = 1 e_11 = 304.447433 +l = 1 e_12 = 581.527682 +l = 1 e_13 = 1098.45998 +l = 1 e_14 = 2097.82756 +l = 1 e_15 = 4156.15372 +l = 2 e_0 = 0.2857932 +l = 2 e_1 = 0.834919724 +l = 2 e_2 = 1.87403642 +l = 2 e_3 = 3.86161316 +l = 2 e_4 = 7.72639256 +l = 2 e_5 = 15.341814 +l = 2 e_6 = 30.5395812 +l = 2 e_7 = 61.0984038 +l = 2 e_8 = 122.959779 +l = 2 e_9 = 243.875652 +l = 2 e_10 = 472.9471 +l = 2 e_11 = 905.397956 +l = 2 e_12 = 1743.90202 +l = 2 e_13 = 3490.45198 +l = 3 e_0 = 0.712456501 +l = 3 e_1 = 1.96897905 +l = 3 e_2 = 4.35002169 +l = 3 e_3 = 8.88439276 +l = 3 e_4 = 17.7481716 +l = 3 e_5 = 35.5273531 +l = 3 e_6 = 72.0726513 +l = 3 e_7 = 151.685304 +l = 3 e_8 = 315.65749 +l = 3 e_9 = 642.010588 +l = 3 e_10 = 1300.96038 +l = 3 e_11 = 2727.6343 +l = 4 e_0 = 1.33712723 +l = 4 e_1 = 3.42899867 +l = 4 e_2 = 7.17066313 +l = 4 e_3 = 13.918338 +l = 4 e_4 = 26.5180583 +l = 4 e_5 = 51.5121622 +l = 4 e_6 = 121.156981 +l = 4 e_7 = 289.760517 +l = 4 e_8 = 680.404126 +l = 4 e_9 = 1633.39333 +l = 5 e_0 = 3.06229314 +l = 5 e_1 = 7.33350901 +l = 5 e_2 = 15.1774431 +l = 5 e_3 = 30.2107419 +l = 5 e_4 = 61.1991323 +l = 5 e_5 = 170.654695 +l = 5 e_6 = 458.523289 +l = 5 e_7 = 1221.41505 +l = 6 e_0 = 5.02698275 +l = 6 e_1 = 11.4477313 +l = 6 e_2 = 24.1494725 +l = 6 e_3 = 51.7129443 +l = 6 e_4 = 426.093512 +l = 6 e_5 = 1235.18359 +l = 7 e_0 = 8.63411703 +l = 7 e_1 = 19.6755963 +l = 7 e_2 = 43.8666369 +l = 7 e_3 = 884.4349 +l = 0 occ = 2 + 0 +l = 1 occ = 0 + 1.333 +l = 2 occ = 0 + 0 +l = 3 occ = 0 + 0 +E1 = -102.63343360427682 E_coul = 28.335901997762793 +Extra cycle E= -74.297531606514 delta_E= 5.68e-14 |g|= 0 |ddm|= 1.42e-11 + CPU time for scf_cycle 3084.56 sec, wall time 790.74 sec + CPU time for SCF 3084.56 sec, wall time 790.74 sec +Atomic HF for atom O converged. SCF energy = -74.297531606514 + +Atom O, E = -74.2975316065 +Nelec from initial guess = (np.float64(4.0), np.float64(4.0)) +E1 = -102.63343360427682 Ecoul = 28.335901997762786 +init E= -74.297531606514 + CPU time for initialize scf 5155.50 sec, wall time 1324.92 sec +alpha HOMO (B3u) = -0.426731387288369 LUMO (B2u) = 0.0684981204820859 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.31237526288633 LUMO = 0.0866399252551436 + mo_energy = [-2.08149768e+01 -1.31237526e+00 8.66399253e-02 2.85793200e-01 + 2.85793200e-01 4.61156804e-01 8.34919724e-01 8.34919724e-01 + 1.33712723e+00 1.33712723e+00 1.33712723e+00 1.51873680e+00 + 1.87403642e+00 1.87403642e+00 3.42899867e+00 3.42899867e+00 + 3.42899867e+00 3.86161316e+00 3.86161316e+00 4.18417942e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 5.02698275e+00 + 7.17066313e+00 7.17066313e+00 7.17066313e+00 7.72639256e+00 + 7.72639256e+00 1.06086088e+01 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.14477313e+01 1.39183380e+01 1.39183380e+01 + 1.39183380e+01 1.44612955e+01 1.44612955e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.53418140e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.41494725e+01 + 2.56043583e+01 2.65180583e+01 2.65180583e+01 2.65180583e+01 + 3.05395812e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 3.29579042e+01 5.15121622e+01 + 5.15121622e+01 5.15121622e+01 5.17129443e+01 5.17129443e+01 + 5.17129443e+01 5.17129443e+01 5.95158941e+01 6.10984038e+01 + 6.10984038e+01 1.21156981e+02 1.21156981e+02 1.21156981e+02 + 1.22959779e+02 1.22959779e+02 1.34773299e+02 2.43875652e+02 + 2.43875652e+02 2.89760517e+02 2.89760517e+02 2.89760517e+02 + 3.01322934e+02 4.26093512e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 4.72947100e+02 6.73157757e+02 + 6.80404126e+02 6.80404126e+02 6.80404126e+02 9.05397956e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.23518359e+03 1.51821337e+03 1.63339333e+03 1.63339333e+03 + 1.63339333e+03 1.74390202e+03 1.74390202e+03 3.49045198e+03 + 3.49045198e+03 3.49493019e+03 8.34753625e+03 2.14218561e+04 + 7.85991839e+04] +alpha-B1g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +alpha-B2g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +alpha-B3g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +alpha-Au nocc = 0 + mo_energy = [7.12456501e-01 1.96897905e+00 3.06229314e+00 3.06229314e+00 + 4.35002169e+00 7.33350901e+00 7.33350901e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.88439276e+00 1.51774431e+01 + 1.51774431e+01 1.77481716e+01 1.96755963e+01 1.96755963e+01 + 1.96755963e+01 3.02107419e+01 3.02107419e+01 3.55273531e+01 + 4.38666369e+01 4.38666369e+01 4.38666369e+01 6.11991323e+01 + 6.11991323e+01 7.20726513e+01 1.51685304e+02 1.70654695e+02 + 1.70654695e+02 3.15657490e+02 4.58523289e+02 4.58523289e+02 + 6.42010588e+02 8.84434900e+02 8.84434900e+02 8.84434900e+02 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 2.72763430e+03] +alpha-B1u nocc = 1 HOMO = -0.426731387289102 LUMO = 0.0684981204822017 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +alpha-B2u nocc = 1 HOMO = -0.426731387288923 LUMO = 0.0684981204820859 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +alpha-B3u nocc = 1 HOMO = -0.426731387288369 LUMO = 0.0684981204823779 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +beta-Ag nocc = 2 HOMO = -1.31237526288633 LUMO = 0.0866399252551436 + mo_energy = [-2.08149768e+01 -1.31237526e+00 8.66399253e-02 2.85793200e-01 + 2.85793200e-01 4.61156804e-01 8.34919724e-01 8.34919724e-01 + 1.33712723e+00 1.33712723e+00 1.33712723e+00 1.51873680e+00 + 1.87403642e+00 1.87403642e+00 3.42899867e+00 3.42899867e+00 + 3.42899867e+00 3.86161316e+00 3.86161316e+00 4.18417942e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 5.02698275e+00 + 7.17066313e+00 7.17066313e+00 7.17066313e+00 7.72639256e+00 + 7.72639256e+00 1.06086088e+01 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.14477313e+01 1.39183380e+01 1.39183380e+01 + 1.39183380e+01 1.44612955e+01 1.44612955e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.53418140e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.41494725e+01 + 2.56043583e+01 2.65180583e+01 2.65180583e+01 2.65180583e+01 + 3.05395812e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 3.29579042e+01 5.15121622e+01 + 5.15121622e+01 5.15121622e+01 5.17129443e+01 5.17129443e+01 + 5.17129443e+01 5.17129443e+01 5.95158941e+01 6.10984038e+01 + 6.10984038e+01 1.21156981e+02 1.21156981e+02 1.21156981e+02 + 1.22959779e+02 1.22959779e+02 1.34773299e+02 2.43875652e+02 + 2.43875652e+02 2.89760517e+02 2.89760517e+02 2.89760517e+02 + 3.01322934e+02 4.26093512e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 4.72947100e+02 6.73157757e+02 + 6.80404126e+02 6.80404126e+02 6.80404126e+02 9.05397956e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.23518359e+03 1.51821337e+03 1.63339333e+03 1.63339333e+03 + 1.63339333e+03 1.74390202e+03 1.74390202e+03 3.49045198e+03 + 3.49045198e+03 3.49493019e+03 8.34753625e+03 2.14218561e+04 + 7.85991839e+04] +beta-B1g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +beta-B2g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +beta-B3g nocc = 0 + mo_energy = [2.85793200e-01 8.34919724e-01 1.33712723e+00 1.33712723e+00 + 1.87403642e+00 3.42899867e+00 3.42899867e+00 3.86161316e+00 + 5.02698275e+00 5.02698275e+00 5.02698275e+00 7.17066313e+00 + 7.17066313e+00 7.72639256e+00 1.14477313e+01 1.14477313e+01 + 1.14477313e+01 1.39183380e+01 1.39183380e+01 1.44612955e+01 + 1.44612955e+01 1.44612955e+01 1.44612955e+01 1.53418140e+01 + 2.41494725e+01 2.41494725e+01 2.41494725e+01 2.65180583e+01 + 2.65180583e+01 3.05395812e+01 3.29579042e+01 3.29579042e+01 + 3.29579042e+01 3.29579042e+01 5.15121622e+01 5.15121622e+01 + 5.17129443e+01 5.17129443e+01 5.17129443e+01 6.10984038e+01 + 1.21156981e+02 1.21156981e+02 1.22959779e+02 2.43875652e+02 + 2.89760517e+02 2.89760517e+02 4.26093512e+02 4.26093512e+02 + 4.26093512e+02 4.72947100e+02 6.80404126e+02 6.80404126e+02 + 9.05397956e+02 1.23518359e+03 1.23518359e+03 1.23518359e+03 + 1.63339333e+03 1.63339333e+03 1.74390202e+03 3.49045198e+03] +beta-Au nocc = 0 + mo_energy = [7.12456501e-01 1.96897905e+00 3.06229314e+00 3.06229314e+00 + 4.35002169e+00 7.33350901e+00 7.33350901e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.88439276e+00 1.51774431e+01 + 1.51774431e+01 1.77481716e+01 1.96755963e+01 1.96755963e+01 + 1.96755963e+01 3.02107419e+01 3.02107419e+01 3.55273531e+01 + 4.38666369e+01 4.38666369e+01 4.38666369e+01 6.11991323e+01 + 6.11991323e+01 7.20726513e+01 1.51685304e+02 1.70654695e+02 + 1.70654695e+02 3.15657490e+02 4.58523289e+02 4.58523289e+02 + 6.42010588e+02 8.84434900e+02 8.84434900e+02 8.84434900e+02 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 2.72763430e+03] +beta-B1u nocc = 0 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +beta-B2u nocc = 0 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +beta-B3u nocc = 1 HOMO = -0.426731387288369 LUMO = 0.0684981204823779 + mo_energy = [-4.26731387e-01 6.84981205e-02 2.62438741e-01 7.12456501e-01 + 7.12456501e-01 7.23661655e-01 1.73316884e+00 1.96897905e+00 + 1.96897905e+00 3.06229314e+00 3.06229314e+00 3.06229314e+00 + 3.86196357e+00 4.35002169e+00 4.35002169e+00 7.33350901e+00 + 7.33350901e+00 7.33350901e+00 8.30091610e+00 8.63411703e+00 + 8.63411703e+00 8.63411703e+00 8.63411703e+00 8.88439276e+00 + 8.88439276e+00 1.51774431e+01 1.51774431e+01 1.51774431e+01 + 1.75582162e+01 1.77481716e+01 1.77481716e+01 1.96755963e+01 + 1.96755963e+01 1.96755963e+01 1.96755963e+01 3.02107419e+01 + 3.02107419e+01 3.02107419e+01 3.55273531e+01 3.55273531e+01 + 3.69138882e+01 4.38666369e+01 4.38666369e+01 4.38666369e+01 + 4.38666369e+01 6.11991323e+01 6.11991323e+01 6.11991323e+01 + 7.20726513e+01 7.20726513e+01 7.68479630e+01 1.51685304e+02 + 1.51685304e+02 1.55610331e+02 1.70654695e+02 1.70654695e+02 + 1.70654695e+02 3.04447433e+02 3.15657490e+02 3.15657490e+02 + 4.58523289e+02 4.58523289e+02 4.58523289e+02 5.81527682e+02 + 6.42010588e+02 6.42010588e+02 8.84434900e+02 8.84434900e+02 + 8.84434900e+02 8.84434900e+02 1.09845998e+03 1.22141505e+03 + 1.22141505e+03 1.22141505e+03 1.30096038e+03 1.30096038e+03 + 2.09782756e+03 2.72763430e+03 2.72763430e+03 4.15615372e+03] +multiplicity = 2 2S+1 = 3 +E1 = -102.63343360469739 Ecoul = 27.837985174342563 +cycle= 1 E= -74.7954484303548 delta_E= -0.498 |g|= 0.208 |ddm|= 0.609 + CPU time for cycle= 1 118.81 sec, wall time 30.02 sec +diis-norm(errvec)=0.29433 +diis-c [-0.0866299 1. ] +alpha HOMO (B3u) = -0.660277002156508 LUMO (B2u) = 0.0661873774860037 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.46612939450455 LUMO = 0.0825737090964487 + mo_energy = [-2.08473753e+01 -1.46612939e+00 8.25737091e-02 2.79260008e-01 + 2.86868213e-01 4.48180717e-01 8.06012209e-01 8.30071856e-01 + 1.32624863e+00 1.33794509e+00 1.34192081e+00 1.49604750e+00 + 1.82006813e+00 1.86279748e+00 3.39986446e+00 3.42800774e+00 + 3.43749581e+00 3.79492016e+00 3.85277156e+00 4.15675611e+00 + 5.00221619e+00 5.02198802e+00 5.03395258e+00 5.03795823e+00 + 7.12119444e+00 7.16778797e+00 7.18337389e+00 7.65648804e+00 + 7.72802714e+00 1.05828216e+01 1.14002045e+01 1.14369315e+01 + 1.14590659e+01 1.14664608e+01 1.38526737e+01 1.39155092e+01 + 1.39364486e+01 1.44183538e+01 1.44456456e+01 1.44652467e+01 + 1.44770509e+01 1.44809929e+01 1.52746372e+01 1.53546923e+01 + 2.40805139e+01 2.41335598e+01 2.41654672e+01 2.41761165e+01 + 2.55854084e+01 2.64446899e+01 2.65174126e+01 2.65416432e+01 + 3.04800935e+01 3.05604649e+01 3.28902018e+01 3.29327883e+01 + 3.29633060e+01 3.29816564e+01 3.29877799e+01 5.14425839e+01 + 5.15133093e+01 5.15367664e+01 5.16357973e+01 5.16959524e+01 + 5.17326145e+01 5.17449722e+01 5.95035324e+01 6.10503631e+01 + 6.11228900e+01 1.21106026e+02 1.21160679e+02 1.21178843e+02 + 1.22924363e+02 1.22981194e+02 1.34767800e+02 2.43850964e+02 + 2.43893058e+02 2.89729393e+02 2.89764746e+02 2.89776533e+02 + 3.01320437e+02 4.26061141e+02 4.26088045e+02 4.26104189e+02 + 4.26109571e+02 4.72930688e+02 4.72959979e+02 6.73156748e+02 + 6.80387151e+02 6.80407272e+02 6.80413979e+02 9.05387629e+02 + 9.05406662e+02 1.23516867e+03 1.23518159e+03 1.23518934e+03 + 1.23519192e+03 1.51821299e+03 1.63338538e+03 1.63339508e+03 + 1.63339831e+03 1.74389601e+03 1.74390733e+03 3.49044901e+03 + 3.49045468e+03 3.49493005e+03 8.34753620e+03 2.14218561e+04 + 7.85991839e+04] +alpha-B1g nocc = 0 + mo_energy = [2.84955962e-01 8.23858259e-01 1.33303374e+00 1.34092272e+00 + 1.85161136e+00 3.41623360e+00 3.43511739e+00 3.83815884e+00 + 5.01306502e+00 5.02895788e+00 5.03695599e+00 7.14836703e+00 + 7.17947190e+00 7.70969616e+00 1.14203793e+01 1.14498342e+01 + 1.14646113e+01 1.38893407e+01 1.39312126e+01 1.44329529e+01 + 1.44564150e+01 1.44721284e+01 1.44800071e+01 1.53342144e+01 + 2.41096687e+01 2.41521651e+01 2.41734536e+01 2.64871192e+01 + 2.65355856e+01 3.05399159e+01 3.29129960e+01 3.29495628e+01 + 3.29740068e+01 3.29862487e+01 5.14838977e+01 5.15309088e+01 + 5.16687646e+01 5.17172713e+01 5.17418752e+01 6.11037194e+01 + 1.21137937e+02 1.21174304e+02 1.22967059e+02 2.43882540e+02 + 2.89750015e+02 2.89773586e+02 4.26075938e+02 4.26097463e+02 + 4.26108226e+02 4.72952656e+02 6.80398888e+02 6.80412302e+02 + 9.05401904e+02 1.23517577e+03 1.23518611e+03 1.23519128e+03 + 1.63339104e+03 1.63339750e+03 1.74390450e+03 3.49045326e+03] +alpha-B2g nocc = 0 + mo_energy = [2.84955962e-01 8.23858259e-01 1.33303374e+00 1.34092272e+00 + 1.85161136e+00 3.41623360e+00 3.43511739e+00 3.83815884e+00 + 5.01306502e+00 5.02895788e+00 5.03695599e+00 7.14836703e+00 + 7.17947190e+00 7.70969616e+00 1.14203793e+01 1.14498342e+01 + 1.14646113e+01 1.38893407e+01 1.39312126e+01 1.44329529e+01 + 1.44564150e+01 1.44721284e+01 1.44800071e+01 1.53342144e+01 + 2.41096687e+01 2.41521651e+01 2.41734536e+01 2.64871192e+01 + 2.65355856e+01 3.05399159e+01 3.29129960e+01 3.29495628e+01 + 3.29740068e+01 3.29862487e+01 5.14838977e+01 5.15309088e+01 + 5.16687646e+01 5.17172713e+01 5.17418752e+01 6.11037194e+01 + 1.21137937e+02 1.21174304e+02 1.22967059e+02 2.43882540e+02 + 2.89750015e+02 2.89773586e+02 4.26075938e+02 4.26097463e+02 + 4.26108226e+02 4.72952656e+02 6.80398888e+02 6.80412302e+02 + 9.05401904e+02 1.23517577e+03 1.23518611e+03 1.23519128e+03 + 1.63339104e+03 1.63339750e+03 1.74390450e+03 3.49045326e+03] +alpha-B3g nocc = 0 + mo_energy = [2.79260008e-01 8.06012209e-01 1.32624863e+00 1.33794509e+00 + 1.82006813e+00 3.39986446e+00 3.42800774e+00 3.79492016e+00 + 5.00221619e+00 5.02198802e+00 5.03395258e+00 7.12119444e+00 + 7.16778797e+00 7.65648804e+00 1.14002045e+01 1.14369315e+01 + 1.14590659e+01 1.38526737e+01 1.39155092e+01 1.44183538e+01 + 1.44456456e+01 1.44652467e+01 1.44770509e+01 1.52746372e+01 + 2.40805139e+01 2.41335598e+01 2.41654672e+01 2.64446899e+01 + 2.65174126e+01 3.04800935e+01 3.28902018e+01 3.29327883e+01 + 3.29633060e+01 3.29816564e+01 5.14425839e+01 5.15133093e+01 + 5.16357973e+01 5.16959524e+01 5.17326145e+01 6.10503631e+01 + 1.21106026e+02 1.21160679e+02 1.22924363e+02 2.43850964e+02 + 2.89729393e+02 2.89764746e+02 4.26061141e+02 4.26088045e+02 + 4.26104189e+02 4.72930688e+02 6.80387151e+02 6.80407272e+02 + 9.05387629e+02 1.23516867e+03 1.23518159e+03 1.23518934e+03 + 1.63338538e+03 1.63339508e+03 1.74389601e+03 3.49044901e+03] +alpha-Au nocc = 0 + mo_energy = [7.10316874e-01 1.95850021e+00 3.05246464e+00 3.06609427e+00 + 4.32984693e+00 7.31173376e+00 7.33894510e+00 8.61356071e+00 + 8.63331918e+00 8.64527075e+00 8.85938230e+00 1.51449035e+01 + 1.51852853e+01 1.77245587e+01 1.96394126e+01 1.96731861e+01 + 1.96935392e+01 3.01725680e+01 3.02214702e+01 3.55090984e+01 + 4.38188986e+01 4.38631937e+01 4.38898274e+01 6.11630238e+01 + 6.12115516e+01 7.20608137e+01 1.51678900e+02 1.70631063e+02 + 1.70665326e+02 3.15654458e+02 4.58511149e+02 4.58530770e+02 + 6.42009260e+02 8.84421412e+02 8.84435616e+02 8.84444138e+02 + 1.22140973e+03 1.22141905e+03 1.30095984e+03 2.72763411e+03] +alpha-B1u nocc = 1 HOMO = -0.73824321599781 LUMO = 0.0661873774863874 + mo_energy = [-7.38243216e-01 6.61873775e-02 2.50786523e-01 6.95268121e-01 + 7.03777234e-01 7.15325405e-01 1.69083177e+00 1.94085326e+00 + 1.96963697e+00 3.04234922e+00 3.06039473e+00 3.06952861e+00 + 3.81140829e+00 4.29889662e+00 4.34925938e+00 7.29144240e+00 + 7.32758464e+00 7.34577721e+00 8.24832647e+00 8.60082088e+00 + 8.62440350e+00 8.64028190e+00 8.64827035e+00 8.81678701e+00 + 8.88624346e+00 1.51147322e+01 1.51684376e+01 1.51954093e+01 + 1.75059697e+01 1.76749019e+01 1.77587798e+01 1.96175576e+01 + 1.96579652e+01 1.96850505e+01 1.96986380e+01 3.01359644e+01 + 3.02010805e+01 3.02337135e+01 3.54589714e+01 3.55383565e+01 + 3.68745457e+01 4.37901697e+01 4.38432464e+01 4.38787249e+01 + 4.38964925e+01 6.11266789e+01 6.11913222e+01 6.12236957e+01 + 7.20171135e+01 7.20868657e+01 7.68175185e+01 1.51645965e+02 + 1.51698536e+02 1.55588545e+02 1.70605373e+02 1.70651048e+02 + 1.70673894e+02 3.04432377e+02 3.15631685e+02 3.15668144e+02 + 4.58496434e+02 4.58522594e+02 4.58535676e+02 5.81517819e+02 + 6.41994598e+02 6.42018059e+02 8.84412180e+02 8.84429224e+02 + 8.84440587e+02 8.84446269e+02 1.09845385e+03 1.22140273e+03 + 1.22141517e+03 1.22142138e+03 1.30095121e+03 1.30096502e+03 + 2.09782405e+03 2.72762980e+03 2.72763670e+03 4.15615200e+03] +alpha-B2u nocc = 1 HOMO = -0.738243215997592 LUMO = 0.0661873774860037 + mo_energy = [-7.38243216e-01 6.61873775e-02 2.50786523e-01 6.95268121e-01 + 7.03777234e-01 7.15325405e-01 1.69083177e+00 1.94085326e+00 + 1.96963697e+00 3.04234922e+00 3.06039473e+00 3.06952861e+00 + 3.81140829e+00 4.29889662e+00 4.34925938e+00 7.29144240e+00 + 7.32758464e+00 7.34577721e+00 8.24832647e+00 8.60082088e+00 + 8.62440350e+00 8.64028190e+00 8.64827035e+00 8.81678701e+00 + 8.88624346e+00 1.51147322e+01 1.51684376e+01 1.51954093e+01 + 1.75059697e+01 1.76749019e+01 1.77587798e+01 1.96175576e+01 + 1.96579652e+01 1.96850505e+01 1.96986380e+01 3.01359644e+01 + 3.02010805e+01 3.02337135e+01 3.54589714e+01 3.55383565e+01 + 3.68745457e+01 4.37901697e+01 4.38432464e+01 4.38787249e+01 + 4.38964925e+01 6.11266789e+01 6.11913222e+01 6.12236957e+01 + 7.20171135e+01 7.20868657e+01 7.68175185e+01 1.51645965e+02 + 1.51698536e+02 1.55588545e+02 1.70605373e+02 1.70651048e+02 + 1.70673894e+02 3.04432377e+02 3.15631685e+02 3.15668144e+02 + 4.58496434e+02 4.58522594e+02 4.58535676e+02 5.81517819e+02 + 6.41994598e+02 6.42018059e+02 8.84412180e+02 8.84429224e+02 + 8.84440587e+02 8.84446269e+02 1.09845385e+03 1.22140273e+03 + 1.22141517e+03 1.22142138e+03 1.30095121e+03 1.30096502e+03 + 2.09782405e+03 2.72762980e+03 2.72763670e+03 4.15615200e+03] +alpha-B3u nocc = 1 HOMO = -0.660277002156508 LUMO = 0.0688960568155204 + mo_energy = [-6.60277002e-01 6.88960568e-02 2.60264238e-01 7.10316874e-01 + 7.11086931e-01 7.22338981e-01 1.72807087e+00 1.95850021e+00 + 1.97354319e+00 3.05246464e+00 3.06609427e+00 3.07067587e+00 + 3.86560378e+00 4.32984693e+00 4.35598049e+00 7.31173376e+00 + 7.33894510e+00 7.34805727e+00 8.31673321e+00 8.61356071e+00 + 8.63331918e+00 8.64527075e+00 8.64927127e+00 8.85938230e+00 + 8.89560366e+00 1.51449035e+01 1.51852853e+01 1.51987866e+01 + 1.75784301e+01 1.77245587e+01 1.77731317e+01 1.96394126e+01 + 1.96731861e+01 1.96935392e+01 1.97003386e+01 3.01725680e+01 + 3.02214702e+01 3.02377963e+01 3.55090984e+01 3.55480311e+01 + 3.69493999e+01 4.38188986e+01 4.38631937e+01 4.38898274e+01 + 4.38987148e+01 6.11630238e+01 6.12115516e+01 6.12277449e+01 + 7.20608137e+01 7.20955247e+01 7.68815546e+01 1.51678900e+02 + 1.51705063e+02 1.55638970e+02 1.70631063e+02 1.70665326e+02 + 1.70676751e+02 3.04469508e+02 3.15654458e+02 3.15672710e+02 + 4.58511149e+02 4.58530770e+02 4.58537311e+02 5.81543488e+02 + 6.42009260e+02 6.42020992e+02 8.84421412e+02 8.84435616e+02 + 8.84444138e+02 8.84446979e+02 1.09847041e+03 1.22140973e+03 + 1.22141905e+03 1.22142216e+03 1.30095984e+03 1.30096675e+03 + 2.09783380e+03 2.72763411e+03 2.72763757e+03 4.15615686e+03] +beta-Ag nocc = 2 HOMO = -1.16154262622617 LUMO = 0.0902735112790944 + mo_energy = [-2.07827995e+01 -1.16154263e+00 9.02735113e-02 2.86650176e-01 + 2.90042209e-01 4.73812915e-01 8.50098176e-01 8.52040250e-01 + 1.33140040e+00 1.34112302e+00 1.34439670e+00 1.54103697e+00 + 1.90280282e+00 1.91123146e+00 3.42006412e+00 3.44060966e+00 + 3.44744503e+00 3.89904391e+00 3.90037799e+00 4.21250943e+00 + 5.01093443e+00 5.02832730e+00 5.03883539e+00 5.04235039e+00 + 7.15790547e+00 7.19085199e+00 7.20174191e+00 7.75178956e+00 + 7.77093155e+00 1.06339251e+01 1.14201779e+01 1.14515115e+01 + 1.14703716e+01 1.14766683e+01 1.38993221e+01 1.39449455e+01 + 1.39600708e+01 1.44298809e+01 1.44547112e+01 1.44725321e+01 + 1.44832590e+01 1.44868404e+01 1.53499163e+01 1.53894909e+01 + 2.41104014e+01 2.41553891e+01 2.41824311e+01 2.41914533e+01 + 2.56225217e+01 2.64915295e+01 2.65470423e+01 2.65655079e+01 + 3.05332946e+01 3.05857336e+01 3.29100714e+01 3.29484252e+01 + 3.29758976e+01 3.29924120e+01 3.29979220e+01 5.14815703e+01 + 5.15382684e+01 5.15570964e+01 5.16677029e+01 5.17191594e+01 + 5.17503732e+01 5.17608531e+01 5.95260875e+01 6.10838671e+01 + 6.11388571e+01 1.21129538e+02 1.21175585e+02 1.21190890e+02 + 1.22943116e+02 1.22990655e+02 1.34778984e+02 2.43860579e+02 + 2.43897995e+02 2.89739512e+02 2.89771181e+02 2.89781739e+02 + 3.01325450e+02 4.26069055e+02 4.26093814e+02 4.26108670e+02 + 4.26113623e+02 4.72935334e+02 4.72962398e+02 6.73158768e+02 + 6.80390843e+02 6.80409627e+02 6.80415888e+02 9.05389754e+02 + 9.05407779e+02 1.23517070e+03 1.23518307e+03 1.23519050e+03 + 1.23519297e+03 1.51821375e+03 1.63338650e+03 1.63339580e+03 + 1.63339889e+03 1.74389692e+03 1.74390781e+03 3.49044935e+03 + 3.49045486e+03 3.49493033e+03 8.34753630e+03 2.14218561e+04 + 7.85991839e+04] +beta-B1g nocc = 0 + mo_energy = [2.89126102e-01 8.50283455e-01 1.33705220e+00 1.34357694e+00 + 1.90426722e+00 3.43205044e+00 3.44573754e+00 3.89961392e+00 + 5.02048207e+00 5.03445032e+00 5.04147106e+00 7.17717213e+00 + 7.19902404e+00 7.76606640e+00 1.14373960e+01 1.14625077e+01 + 1.14750937e+01 1.39259817e+01 1.39562932e+01 1.44431658e+01 + 1.44645039e+01 1.44787863e+01 1.44859448e+01 1.53794676e+01 + 2.41351320e+01 2.41711591e+01 2.41891974e+01 2.65239336e+01 + 2.65608932e+01 3.05724208e+01 3.29306025e+01 3.29635271e+01 + 3.29855282e+01 3.29965443e+01 5.15146801e+01 5.15523932e+01 + 5.16959298e+01 5.17373295e+01 5.17582291e+01 6.11244943e+01 + 1.21156424e+02 1.21187066e+02 1.22978821e+02 2.43888645e+02 + 2.89757985e+02 2.89779100e+02 4.26082672e+02 4.26102480e+02 + 4.26112385e+02 4.72955632e+02 6.80401800e+02 6.80414323e+02 + 9.05403273e+02 1.23517751e+03 1.23518740e+03 1.23519235e+03 + 1.63339192e+03 1.63339812e+03 1.74390508e+03 3.49045348e+03] +beta-B2g nocc = 0 + mo_energy = [2.89126102e-01 8.50283455e-01 1.33705220e+00 1.34357694e+00 + 1.90426722e+00 3.43205044e+00 3.44573754e+00 3.89961392e+00 + 5.02048207e+00 5.03445032e+00 5.04147106e+00 7.17717213e+00 + 7.19902404e+00 7.76606640e+00 1.14373960e+01 1.14625077e+01 + 1.14750937e+01 1.39259817e+01 1.39562932e+01 1.44431658e+01 + 1.44645039e+01 1.44787863e+01 1.44859448e+01 1.53794676e+01 + 2.41351320e+01 2.41711591e+01 2.41891974e+01 2.65239336e+01 + 2.65608932e+01 3.05724208e+01 3.29306025e+01 3.29635271e+01 + 3.29855282e+01 3.29965443e+01 5.15146801e+01 5.15523932e+01 + 5.16959298e+01 5.17373295e+01 5.17582291e+01 6.11244943e+01 + 1.21156424e+02 1.21187066e+02 1.22978821e+02 2.43888645e+02 + 2.89757985e+02 2.89779100e+02 4.26082672e+02 4.26102480e+02 + 4.26112385e+02 4.72955632e+02 6.80401800e+02 6.80414323e+02 + 9.05403273e+02 1.23517751e+03 1.23518740e+03 1.23519235e+03 + 1.63339192e+03 1.63339812e+03 1.74390508e+03 3.49045348e+03] +beta-B3g nocc = 0 + mo_energy = [2.86650176e-01 8.52040250e-01 1.33140040e+00 1.34112302e+00 + 1.91123146e+00 3.42006412e+00 3.44060966e+00 3.90037799e+00 + 5.01093443e+00 5.02832730e+00 5.03883539e+00 7.15790547e+00 + 7.19085199e+00 7.75178956e+00 1.14201779e+01 1.14515115e+01 + 1.14703716e+01 1.38993221e+01 1.39449455e+01 1.44298809e+01 + 1.44547112e+01 1.44725321e+01 1.44832590e+01 1.53499163e+01 + 2.41104014e+01 2.41553891e+01 2.41824311e+01 2.64915295e+01 + 2.65470423e+01 3.05332946e+01 3.29100714e+01 3.29484252e+01 + 3.29758976e+01 3.29924120e+01 5.14815703e+01 5.15382684e+01 + 5.16677029e+01 5.17191594e+01 5.17503732e+01 6.10838671e+01 + 1.21129538e+02 1.21175585e+02 1.22943116e+02 2.43860579e+02 + 2.89739512e+02 2.89771181e+02 4.26069055e+02 4.26093814e+02 + 4.26108670e+02 4.72935334e+02 6.80390843e+02 6.80409627e+02 + 9.05389754e+02 1.23517070e+03 1.23518307e+03 1.23519050e+03 + 1.63338650e+03 1.63339580e+03 1.74389692e+03 3.49044935e+03] +beta-Au nocc = 0 + mo_energy = [7.14547321e-01 1.97911701e+00 3.05962239e+00 3.07114246e+00 + 4.36984209e+00 7.33048029e+00 7.35229518e+00 8.62246362e+00 + 8.64014993e+00 8.65083323e+00 8.90914179e+00 1.51734445e+01 + 1.52056669e+01 1.77716337e+01 1.96569608e+01 1.96866981e+01 + 1.97046046e+01 3.02044001e+01 3.02442544e+01 3.55455565e+01 + 4.38424021e+01 4.38813197e+01 4.39047117e+01 6.11907005e+01 + 6.12313637e+01 7.20844932e+01 1.51691706e+02 1.70646226e+02 + 1.70676185e+02 3.15660521e+02 4.58516575e+02 4.58534664e+02 + 6.42011916e+02 8.84424351e+02 8.84437884e+02 8.84446004e+02 + 1.22141126e+03 1.22142015e+03 1.30096091e+03 2.72763449e+03] +beta-B1u nocc = 0 + mo_energy = [2.46708902e-02 8.51690495e-02 2.91929775e-01 7.09747623e-01 + 7.17229321e-01 7.64372642e-01 1.77569589e+00 1.96972570e+00 + 1.98500833e+00 3.05104843e+00 3.06633003e+00 3.07403854e+00 + 3.89698196e+00 4.35464054e+00 4.37927433e+00 7.31416775e+00 + 7.34319661e+00 7.35776052e+00 8.32270649e+00 8.61104492e+00 + 8.63217292e+00 8.64637521e+00 8.65351264e+00 8.88591748e+00 + 8.92364574e+00 1.51493200e+01 1.51922330e+01 1.52137327e+01 + 1.75645777e+01 1.77401128e+01 1.77931106e+01 1.96377022e+01 + 1.96732999e+01 1.96971377e+01 1.97090888e+01 3.01745390e+01 + 3.02276429e+01 3.02542251e+01 3.55093105e+01 3.55667941e+01 + 3.69128656e+01 4.38171518e+01 4.38637961e+01 4.38949613e+01 + 4.39105646e+01 6.11602338e+01 6.12144150e+01 6.12415369e+01 + 7.20497017e+01 7.21052493e+01 7.68406458e+01 1.51663530e+02 + 1.51708516e+02 1.55601178e+02 1.70623764e+02 1.70663701e+02 + 1.70683676e+02 3.04438896e+02 3.15639969e+02 3.15672872e+02 + 4.58503010e+02 4.58527127e+02 4.58539186e+02 5.81521007e+02 + 6.41998216e+02 6.42020138e+02 8.84415555e+02 8.84431794e+02 + 8.84442621e+02 8.84448034e+02 1.09845533e+03 1.22140459e+03 + 1.22141645e+03 1.22142238e+03 1.30095266e+03 1.30096586e+03 + 2.09782469e+03 2.72763031e+03 2.72763700e+03 4.15615225e+03] +beta-B2u nocc = 0 + mo_energy = [2.46708902e-02 8.51690495e-02 2.91929775e-01 7.09747623e-01 + 7.17229321e-01 7.64372642e-01 1.77569589e+00 1.96972570e+00 + 1.98500833e+00 3.05104843e+00 3.06633003e+00 3.07403854e+00 + 3.89698196e+00 4.35464054e+00 4.37927433e+00 7.31416775e+00 + 7.34319661e+00 7.35776052e+00 8.32270649e+00 8.61104492e+00 + 8.63217292e+00 8.64637521e+00 8.65351264e+00 8.88591748e+00 + 8.92364574e+00 1.51493200e+01 1.51922330e+01 1.52137327e+01 + 1.75645777e+01 1.77401128e+01 1.77931106e+01 1.96377022e+01 + 1.96732999e+01 1.96971377e+01 1.97090888e+01 3.01745390e+01 + 3.02276429e+01 3.02542251e+01 3.55093105e+01 3.55667941e+01 + 3.69128656e+01 4.38171518e+01 4.38637961e+01 4.38949613e+01 + 4.39105646e+01 6.11602338e+01 6.12144150e+01 6.12415369e+01 + 7.20497017e+01 7.21052493e+01 7.68406458e+01 1.51663530e+02 + 1.51708516e+02 1.55601178e+02 1.70623764e+02 1.70663701e+02 + 1.70683676e+02 3.04438896e+02 3.15639969e+02 3.15672872e+02 + 4.58503010e+02 4.58527127e+02 4.58539186e+02 5.81521007e+02 + 6.41998216e+02 6.42020138e+02 8.84415555e+02 8.84431794e+02 + 8.84442621e+02 8.84448034e+02 1.09845533e+03 1.22140459e+03 + 1.22141645e+03 1.22142238e+03 1.30095266e+03 1.30096586e+03 + 2.09782469e+03 2.72763031e+03 2.72763700e+03 4.15615225e+03] +beta-B3u nocc = 1 HOMO = -0.582573310060134 LUMO = 0.0695103976805595 + mo_energy = [-5.82573310e-01 6.95103977e-02 2.64385537e-01 7.14547321e-01 + 7.17281135e-01 7.30071681e-01 1.74708002e+00 1.97911701e+00 + 1.98695031e+00 3.05962239e+00 3.07114246e+00 3.07500534e+00 + 3.88916617e+00 4.36984209e+00 4.38245772e+00 7.33048029e+00 + 7.35229518e+00 7.35958334e+00 8.34098735e+00 8.62246362e+00 + 8.64014993e+00 8.65083323e+00 8.65440655e+00 8.90914179e+00 + 8.92859850e+00 1.51734445e+01 1.52056669e+01 1.52164222e+01 + 1.76027948e+01 1.77716337e+01 1.78013390e+01 1.96569608e+01 + 1.96866981e+01 1.97046046e+01 1.97105842e+01 3.02044001e+01 + 3.02442544e+01 3.02575494e+01 3.55455565e+01 3.55738120e+01 + 3.69638393e+01 4.38424021e+01 4.38813197e+01 4.39047117e+01 + 4.39125160e+01 6.11907005e+01 6.12313637e+01 6.12449286e+01 + 7.20844932e+01 7.21121498e+01 7.68909924e+01 1.51691706e+02 + 1.51714105e+02 1.55644380e+02 1.70646226e+02 1.70676185e+02 + 1.70686173e+02 3.04472415e+02 3.15660521e+02 3.15676992e+02 + 4.58516575e+02 4.58534664e+02 4.58540694e+02 5.81544941e+02 + 6.42011916e+02 6.42022879e+02 8.84424351e+02 8.84437884e+02 + 8.84446004e+02 8.84448711e+02 1.09847110e+03 1.22141126e+03 + 1.22142015e+03 1.22142312e+03 1.30096091e+03 1.30096751e+03 + 2.09783410e+03 2.72763449e+03 2.72763783e+03 4.15615697e+03] +multiplicity = 2.0025085 2S+1 = 3.0016719 +E1 = -103.37693264939918 Ecoul = 28.56091961805136 +cycle= 2 E= -74.8160130313478 delta_E= -0.0206 |g|= 0.0787 |ddm|= 0.108 + CPU time for cycle= 2 117.15 sec, wall time 29.88 sec +diis-norm(errvec)=0.111362 +diis-c [-0.01205228 0.06403829 0.93596171] +alpha HOMO (B3u) = -0.603041334104019 LUMO (B1u) = 0.0667643269178071 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.40695487233878 LUMO = 0.086690792640371 + mo_energy = [-2.06825744e+01 -1.40695487e+00 8.66907926e-02 2.82471627e-01 + 2.89419878e-01 4.60294451e-01 8.19825125e-01 8.43002875e-01 + 1.33028877e+00 1.34134981e+00 1.34511398e+00 1.52091650e+00 + 1.84357301e+00 1.88767911e+00 3.41550284e+00 3.44278569e+00 + 3.45200499e+00 3.83194631e+00 3.89252283e+00 4.20503729e+00 + 5.01408275e+00 5.03305853e+00 5.04454566e+00 5.04839217e+00 + 7.15558725e+00 7.20169664e+00 7.21715919e+00 7.71586529e+00 + 7.78948984e+00 1.06645966e+01 1.14340088e+01 1.14698524e+01 + 1.14914674e+01 1.14986909e+01 1.39128749e+01 1.39756548e+01 + 1.39966050e+01 1.44465178e+01 1.44729490e+01 1.44919409e+01 + 1.45033817e+01 1.45072030e+01 1.53622133e+01 1.54436377e+01 + 2.41487994e+01 2.42012661e+01 2.42328434e+01 2.42433856e+01 + 2.57022420e+01 2.65359216e+01 2.66089166e+01 2.66332561e+01 + 3.05962849e+01 3.06777045e+01 3.29561725e+01 3.29980164e+01 + 3.30280191e+01 3.30460668e+01 3.30520903e+01 5.15668339e+01 + 5.16380988e+01 5.16617231e+01 5.17463576e+01 5.18065993e+01 + 5.18434118e+01 5.18558470e+01 5.96481808e+01 6.11907114e+01 + 6.12642221e+01 1.21261632e+02 1.21317154e+02 1.21335613e+02 + 1.23081790e+02 1.23139467e+02 1.34929970e+02 2.44018426e+02 + 2.44061199e+02 2.89898940e+02 2.89934934e+02 2.89946937e+02 + 3.01491775e+02 4.26233321e+02 4.26260748e+02 4.26277208e+02 + 4.26282695e+02 4.73103617e+02 4.73133392e+02 6.73332291e+02 + 6.80562444e+02 6.80582920e+02 6.80589746e+02 9.05563436e+02 + 9.05582775e+02 1.23534547e+03 1.23535861e+03 1.23536650e+03 + 1.23536913e+03 1.51839028e+03 1.63356287e+03 1.63357272e+03 + 1.63357600e+03 1.74407326e+03 1.74408475e+03 3.49062694e+03 + 3.49063268e+03 3.49510801e+03 8.34771440e+03 2.14220344e+04 + 7.85993622e+04] +alpha-B1g nocc = 0 + mo_energy = [2.87656894e-01 8.36971927e-01 1.33670271e+00 1.34416877e+00 + 1.87607402e+00 3.43135827e+00 3.44969309e+00 3.87703140e+00 + 5.02449368e+00 5.03974988e+00 5.04742972e+00 7.18245306e+00 + 7.21328665e+00 7.77057006e+00 1.14536950e+01 1.14824511e+01 + 1.14968842e+01 1.39494930e+01 1.39913650e+01 1.44606548e+01 + 1.44833828e+01 1.44986105e+01 1.45062473e+01 1.54227853e+01 + 2.41776312e+01 2.42196773e+01 2.42407492e+01 2.65784998e+01 + 2.66271705e+01 3.06568697e+01 3.29785658e+01 3.30145061e+01 + 3.30385427e+01 3.30505841e+01 5.16084671e+01 5.16558246e+01 + 5.17793538e+01 5.18279930e+01 5.18527289e+01 6.12447673e+01 + 1.21294048e+02 1.21331000e+02 1.23125117e+02 2.44050508e+02 + 2.89919934e+02 2.89943936e+02 4.26248405e+02 4.26270349e+02 + 4.26281323e+02 4.73125946e+02 6.80574388e+02 6.80588040e+02 + 9.05577939e+02 1.23535270e+03 1.23536321e+03 1.23536847e+03 + 1.63356861e+03 1.63357518e+03 1.74408188e+03 3.49063125e+03] +alpha-B2g nocc = 0 + mo_energy = [2.87656894e-01 8.36971927e-01 1.33670271e+00 1.34416877e+00 + 1.87607402e+00 3.43135827e+00 3.44969309e+00 3.87703140e+00 + 5.02449368e+00 5.03974988e+00 5.04742972e+00 7.18245306e+00 + 7.21328665e+00 7.77057006e+00 1.14536950e+01 1.14824511e+01 + 1.14968842e+01 1.39494930e+01 1.39913650e+01 1.44606548e+01 + 1.44833828e+01 1.44986105e+01 1.45062473e+01 1.54227853e+01 + 2.41776312e+01 2.42196773e+01 2.42407492e+01 2.65784998e+01 + 2.66271705e+01 3.06568697e+01 3.29785658e+01 3.30145061e+01 + 3.30385427e+01 3.30505841e+01 5.16084671e+01 5.16558246e+01 + 5.17793538e+01 5.18279930e+01 5.18527289e+01 6.12447673e+01 + 1.21294048e+02 1.21331000e+02 1.23125117e+02 2.44050508e+02 + 2.89919934e+02 2.89943936e+02 4.26248405e+02 4.26270349e+02 + 4.26281323e+02 4.73125946e+02 6.80574388e+02 6.80588040e+02 + 9.05577939e+02 1.23535270e+03 1.23536321e+03 1.23536847e+03 + 1.63356861e+03 1.63357518e+03 1.74408188e+03 3.49063125e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82471627e-01 8.19825125e-01 1.33028877e+00 1.34134981e+00 + 1.84357301e+00 3.41550284e+00 3.44278569e+00 3.83194631e+00 + 5.01408275e+00 5.03305853e+00 5.04454566e+00 7.15558725e+00 + 7.20169664e+00 7.71586529e+00 1.14340088e+01 1.14698524e+01 + 1.14914674e+01 1.39128749e+01 1.39756548e+01 1.44465178e+01 + 1.44729490e+01 1.44919409e+01 1.45033817e+01 1.53622133e+01 + 2.41487994e+01 2.42012661e+01 2.42328434e+01 2.65359216e+01 + 2.66089166e+01 3.05962849e+01 3.29561725e+01 3.29980164e+01 + 3.30280191e+01 3.30460668e+01 5.15668339e+01 5.16380988e+01 + 5.17463576e+01 5.18065993e+01 5.18434118e+01 6.11907114e+01 + 1.21261632e+02 1.21317154e+02 1.23081790e+02 2.44018426e+02 + 2.89898940e+02 2.89934934e+02 4.26233321e+02 4.26260748e+02 + 4.26277208e+02 4.73103617e+02 6.80562444e+02 6.80582920e+02 + 9.05563436e+02 1.23534547e+03 1.23535861e+03 1.23536650e+03 + 1.63356287e+03 1.63357272e+03 1.74407326e+03 3.49062694e+03] +alpha-Au nocc = 0 + mo_energy = [7.13438261e-01 1.97243595e+00 3.06087966e+00 3.07391468e+00 + 4.36121967e+00 7.33848546e+00 7.36506047e+00 8.63174094e+00 + 8.65080305e+00 8.66233749e+00 8.91527295e+00 1.51995609e+01 + 1.52395493e+01 1.78106358e+01 1.96872160e+01 1.97202869e+01 + 1.97402262e+01 3.02617023e+01 3.03105577e+01 3.56260668e+01 + 4.39108567e+01 4.39548576e+01 4.39813260e+01 6.12885283e+01 + 6.13374025e+01 7.22038503e+01 1.51840049e+02 1.70792310e+02 + 1.70827152e+02 3.15824921e+02 4.58684284e+02 4.58704270e+02 + 6.42184193e+02 8.84596973e+02 8.84611440e+02 8.84620120e+02 + 1.22158681e+03 1.22159630e+03 1.30113685e+03 2.72781201e+03] +alpha-B1u nocc = 1 HOMO = -0.694786108603203 LUMO = 0.0667643269178071 + mo_energy = [-6.94786109e-01 6.67643269e-02 2.54375934e-01 7.05566735e-01 + 7.07310006e-01 7.18657306e-01 1.71487236e+00 1.95532304e+00 + 1.98325556e+00 3.05121005e+00 3.06846297e+00 3.07720022e+00 + 3.85578276e+00 4.33020695e+00 4.38069981e+00 7.31868271e+00 + 7.35396306e+00 7.37173618e+00 8.31912737e+00 8.61945458e+00 + 8.64220055e+00 8.65752238e+00 8.66523288e+00 8.87215785e+00 + 8.94249885e+00 1.51697041e+01 1.52228620e+01 1.52495797e+01 + 1.76062367e+01 1.77604168e+01 1.78454972e+01 1.96658264e+01 + 1.97053802e+01 1.97319092e+01 1.97452226e+01 3.02251541e+01 + 3.02901837e+01 3.03227943e+01 3.55753963e+01 3.56556633e+01 + 3.70028928e+01 4.38823315e+01 4.39350397e+01 4.39702913e+01 + 4.39879511e+01 6.12519388e+01 6.13170260e+01 6.13496369e+01 + 7.21595806e+01 7.22302508e+01 7.69667933e+01 1.51806591e+02 + 1.51860002e+02 1.55750925e+02 1.70766192e+02 1.70812632e+02 + 1.70835866e+02 3.04602285e+02 3.15801759e+02 3.15838843e+02 + 4.58669297e+02 4.58695942e+02 4.58709267e+02 5.81691918e+02 + 6.42169284e+02 6.42193142e+02 8.84587571e+02 8.84604930e+02 + 8.84616503e+02 8.84622290e+02 1.09863017e+03 1.22157970e+03 + 1.22159234e+03 1.22159867e+03 1.30112808e+03 1.30114211e+03 + 2.09800150e+03 2.72780764e+03 2.72781464e+03 4.15632998e+03] +alpha-B2u nocc = 1 HOMO = -0.694786108603032 LUMO = 0.0667643269179863 + mo_energy = [-6.94786109e-01 6.67643269e-02 2.54375934e-01 7.05566735e-01 + 7.07310006e-01 7.18657306e-01 1.71487236e+00 1.95532304e+00 + 1.98325556e+00 3.05121005e+00 3.06846297e+00 3.07720022e+00 + 3.85578276e+00 4.33020695e+00 4.38069981e+00 7.31868271e+00 + 7.35396306e+00 7.37173618e+00 8.31912737e+00 8.61945458e+00 + 8.64220055e+00 8.65752238e+00 8.66523288e+00 8.87215785e+00 + 8.94249885e+00 1.51697041e+01 1.52228620e+01 1.52495797e+01 + 1.76062367e+01 1.77604168e+01 1.78454972e+01 1.96658264e+01 + 1.97053802e+01 1.97319092e+01 1.97452226e+01 3.02251541e+01 + 3.02901837e+01 3.03227943e+01 3.55753963e+01 3.56556633e+01 + 3.70028928e+01 4.38823315e+01 4.39350397e+01 4.39702913e+01 + 4.39879511e+01 6.12519388e+01 6.13170260e+01 6.13496369e+01 + 7.21595806e+01 7.22302508e+01 7.69667933e+01 1.51806591e+02 + 1.51860002e+02 1.55750925e+02 1.70766192e+02 1.70812632e+02 + 1.70835866e+02 3.04602285e+02 3.15801759e+02 3.15838843e+02 + 4.58669297e+02 4.58695942e+02 4.58709267e+02 5.81691918e+02 + 6.42169284e+02 6.42193142e+02 8.84587571e+02 8.84604930e+02 + 8.84616503e+02 8.84622290e+02 1.09863017e+03 1.22157970e+03 + 1.22159234e+03 1.22159867e+03 1.30112808e+03 1.30114211e+03 + 2.09800150e+03 2.72780764e+03 2.72781464e+03 4.15632998e+03] +alpha-B3u nocc = 1 HOMO = -0.603041334104019 LUMO = 0.069355325394277 + mo_energy = [-6.03041334e-01 6.93553254e-02 2.63873341e-01 7.13438261e-01 + 7.16399183e-01 7.31484606e-01 1.75400519e+00 1.97243595e+00 + 1.98705775e+00 3.06087966e+00 3.07391468e+00 3.07829787e+00 + 3.91209612e+00 4.36121967e+00 4.38745501e+00 7.33848546e+00 + 7.36506047e+00 7.37396434e+00 8.38928036e+00 8.63174094e+00 + 8.65080305e+00 8.66233749e+00 8.66619907e+00 8.91527295e+00 + 8.95200532e+00 1.51995609e+01 1.52395493e+01 1.52529261e+01 + 1.76795057e+01 1.78106358e+01 1.78604890e+01 1.96872160e+01 + 1.97202869e+01 1.97402262e+01 1.97468891e+01 3.02617023e+01 + 3.03105577e+01 3.03268752e+01 3.56260668e+01 3.56654525e+01 + 3.70787889e+01 4.39108567e+01 4.39548576e+01 4.39813260e+01 + 4.39901602e+01 6.12885283e+01 6.13374025e+01 6.13537165e+01 + 7.22038503e+01 7.22390270e+01 7.70317181e+01 1.51840049e+02 + 1.51866634e+02 1.55802104e+02 1.70792310e+02 1.70827152e+02 + 1.70838771e+02 3.04640005e+02 3.15824921e+02 3.15843489e+02 + 4.58684284e+02 4.58704270e+02 4.58710933e+02 5.81718002e+02 + 6.42184193e+02 6.42196126e+02 8.84596973e+02 8.84611440e+02 + 8.84620120e+02 8.84623014e+02 1.09864700e+03 1.22158681e+03 + 1.22159630e+03 1.22159946e+03 1.30113685e+03 1.30114386e+03 + 2.09801139e+03 2.72781201e+03 2.72781551e+03 4.15633490e+03] +beta-Ag nocc = 2 HOMO = -1.08324453477952 LUMO = 0.0926755973888084 + mo_energy = [-2.06113956e+01 -1.08324453e+00 9.26755974e-02 2.87674802e-01 + 2.91179471e-01 4.84636524e-01 8.58388634e-01 8.60205694e-01 + 1.33404580e+00 1.34337269e+00 1.34650891e+00 1.56882733e+00 + 1.92571962e+00 1.93659002e+00 3.43404540e+00 3.45343328e+00 + 3.45987543e+00 3.94117413e+00 3.94776959e+00 4.26702384e+00 + 5.02158723e+00 5.03819095e+00 5.04821874e+00 5.05157252e+00 + 7.19364290e+00 7.22437672e+00 7.23453683e+00 7.82284955e+00 + 7.83658058e+00 1.07218536e+01 1.14542749e+01 1.14840803e+01 + 1.15020279e+01 1.15080213e+01 1.39641606e+01 1.40070056e+01 + 1.40212232e+01 1.44577891e+01 1.44815243e+01 1.44985640e+01 + 1.45088226e+01 1.45122481e+01 1.54469670e+01 1.54822756e+01 + 2.41816308e+01 2.42247010e+01 2.42506104e+01 2.42592581e+01 + 2.57439093e+01 2.65886248e+01 2.66416857e+01 2.66593524e+01 + 3.06562497e+01 3.07059580e+01 3.29778335e+01 3.30147425e+01 + 3.30411974e+01 3.30571070e+01 3.30624164e+01 5.16109337e+01 + 5.16661916e+01 5.16845462e+01 5.17824241e+01 5.18325600e+01 + 5.18630238e+01 5.18732634e+01 5.96734112e+01 6.12285008e+01 + 6.12821642e+01 1.21288157e+02 1.21333994e+02 1.21349236e+02 + 1.23102890e+02 1.23150092e+02 1.34942324e+02 2.44029168e+02 + 2.44066684e+02 2.89910305e+02 2.89942176e+02 2.89952804e+02 + 3.01497173e+02 4.26242207e+02 4.26267244e+02 4.26282269e+02 + 4.26287278e+02 4.73108736e+02 4.73136013e+02 6.73334360e+02 + 6.80566535e+02 6.80585516e+02 6.80591844e+02 9.05565717e+02 + 9.05583926e+02 1.23534772e+03 1.23536025e+03 1.23536777e+03 + 1.23537027e+03 1.51839098e+03 1.63356405e+03 1.63357345e+03 + 1.63357658e+03 1.74407419e+03 1.74408519e+03 3.49062724e+03 + 3.49063281e+03 3.49510822e+03 8.34771445e+03 2.14220344e+04 + 7.85993622e+04] +beta-B1g nocc = 0 + mo_energy = [2.90218077e-01 8.58406064e-01 1.33946982e+00 1.34572374e+00 + 1.92752027e+00 3.44536037e+00 3.45826656e+00 3.94298153e+00 + 5.03070259e+00 5.04403442e+00 5.05073354e+00 7.21161361e+00 + 7.23200117e+00 7.83303459e+00 1.14706514e+01 1.14945438e+01 + 1.15065224e+01 1.39891890e+01 1.40176717e+01 1.44704871e+01 + 1.44908872e+01 1.45045450e+01 1.45113914e+01 1.54733233e+01 + 2.42053021e+01 2.42398086e+01 2.42570956e+01 2.66195883e+01 + 2.66549366e+01 3.06933344e+01 3.29975877e+01 3.30292832e+01 + 3.30504746e+01 3.30610888e+01 5.16431993e+01 5.16799611e+01 + 5.18099155e+01 5.18502877e+01 5.18706989e+01 6.12681508e+01 + 1.21314917e+02 1.21345427e+02 1.23138334e+02 2.44057306e+02 + 2.89928894e+02 2.89950147e+02 4.26255976e+02 4.26276008e+02 + 4.26286025e+02 4.73129192e+02 6.80577606e+02 6.80590262e+02 + 9.05579373e+02 1.23535461e+03 1.23536463e+03 1.23536965e+03 + 1.63356954e+03 1.63357580e+03 1.74408244e+03 3.49063142e+03] +beta-B2g nocc = 0 + mo_energy = [2.90218077e-01 8.58406064e-01 1.33946982e+00 1.34572374e+00 + 1.92752027e+00 3.44536037e+00 3.45826656e+00 3.94298153e+00 + 5.03070259e+00 5.04403442e+00 5.05073354e+00 7.21161361e+00 + 7.23200117e+00 7.83303459e+00 1.14706514e+01 1.14945438e+01 + 1.15065224e+01 1.39891890e+01 1.40176717e+01 1.44704871e+01 + 1.44908872e+01 1.45045450e+01 1.45113914e+01 1.54733233e+01 + 2.42053021e+01 2.42398086e+01 2.42570956e+01 2.66195883e+01 + 2.66549366e+01 3.06933344e+01 3.29975877e+01 3.30292832e+01 + 3.30504746e+01 3.30610888e+01 5.16431993e+01 5.16799611e+01 + 5.18099155e+01 5.18502877e+01 5.18706989e+01 6.12681508e+01 + 1.21314917e+02 1.21345427e+02 1.23138334e+02 2.44057306e+02 + 2.89928894e+02 2.89950147e+02 4.26255976e+02 4.26276008e+02 + 4.26286025e+02 4.73129192e+02 6.80577606e+02 6.80590262e+02 + 9.05579373e+02 1.23535461e+03 1.23536463e+03 1.23536965e+03 + 1.63356954e+03 1.63357580e+03 1.74408244e+03 3.49063142e+03] +beta-B3g nocc = 0 + mo_energy = [2.87674802e-01 8.60205694e-01 1.33404580e+00 1.34337269e+00 + 1.93659002e+00 3.43404540e+00 3.45343328e+00 3.94776959e+00 + 5.02158723e+00 5.03819095e+00 5.04821874e+00 7.19364290e+00 + 7.22437672e+00 7.82284955e+00 1.14542749e+01 1.14840803e+01 + 1.15020279e+01 1.39641606e+01 1.40070056e+01 1.44577891e+01 + 1.44815243e+01 1.44985640e+01 1.45088226e+01 1.54469670e+01 + 2.41816308e+01 2.42247010e+01 2.42506104e+01 2.65886248e+01 + 2.66416857e+01 3.06562497e+01 3.29778335e+01 3.30147425e+01 + 3.30411974e+01 3.30571070e+01 5.16109337e+01 5.16661916e+01 + 5.17824241e+01 5.18325600e+01 5.18630238e+01 6.12285008e+01 + 1.21288157e+02 1.21333994e+02 1.23102890e+02 2.44029168e+02 + 2.89910305e+02 2.89942176e+02 4.26242207e+02 4.26267244e+02 + 4.26282269e+02 4.73108736e+02 6.80566535e+02 6.80585516e+02 + 9.05565717e+02 1.23534772e+03 1.23536025e+03 1.23536777e+03 + 1.63356405e+03 1.63357345e+03 1.74407419e+03 3.49062724e+03] +beta-Au nocc = 0 + mo_energy = [7.16211105e-01 1.99018577e+00 3.06654871e+00 3.07754696e+00 + 4.40136378e+00 7.35660474e+00 7.37724609e+00 8.63977828e+00 + 8.65666110e+00 8.66685834e+00 8.96911191e+00 1.52299714e+01 + 1.52605293e+01 1.78630794e+01 1.97055113e+01 1.97339487e+01 + 1.97510800e+01 3.02971298e+01 3.03354508e+01 3.56670659e+01 + 4.39370240e+01 4.39747361e+01 4.39974160e+01 6.13197684e+01 + 6.13596136e+01 7.22305554e+01 1.51854478e+02 1.70809429e+02 + 1.70839434e+02 3.15831702e+02 4.58690370e+02 4.58708645e+02 + 6.42187106e+02 8.84600258e+02 8.84613977e+02 8.84622210e+02 + 1.22158848e+03 1.22159748e+03 1.30113797e+03 2.72781236e+03] +beta-B1u nocc = 0 + mo_energy = [4.83303520e-02 1.10422062e-01 3.10469304e-01 7.11562231e-01 + 7.18857077e-01 7.88173158e-01 1.81163975e+00 1.98144610e+00 + 1.99569562e+00 3.05835732e+00 3.07295361e+00 3.08031045e+00 + 3.95189449e+00 4.38787976e+00 4.40972597e+00 7.34117005e+00 + 7.36863692e+00 7.38241751e+00 8.40263608e+00 8.62887756e+00 + 8.64904667e+00 8.66260321e+00 8.66941577e+00 8.94827220e+00 + 8.98211785e+00 1.52071063e+01 1.52477869e+01 1.52681816e+01 + 1.76724595e+01 1.78337357e+01 1.78831398e+01 1.96871030e+01 + 1.97211342e+01 1.97439356e+01 1.97553710e+01 3.02684382e+01 + 3.03194746e+01 3.03450428e+01 3.56322353e+01 3.56875137e+01 + 3.70461172e+01 4.39125697e+01 4.39577521e+01 4.39879612e+01 + 4.40030922e+01 6.12899309e+01 6.13430029e+01 6.13695860e+01 + 7.21963637e+01 7.22509673e+01 7.69927799e+01 1.51826370e+02 + 1.51871254e+02 1.55765004e+02 1.70786937e+02 1.70826930e+02 + 1.70846938e+02 3.04609457e+02 3.15811030e+02 3.15844127e+02 + 4.58676666e+02 4.58701030e+02 4.58713214e+02 5.81695352e+02 + 6.42173274e+02 6.42195409e+02 8.84591340e+02 8.84607803e+02 + 8.84618779e+02 8.84624268e+02 1.09863171e+03 1.22158173e+03 + 1.22159373e+03 1.22159973e+03 1.30112963e+03 1.30114297e+03 + 2.09800212e+03 2.72780813e+03 2.72781489e+03 4.15633018e+03] +beta-B2u nocc = 0 + mo_energy = [4.83303520e-02 1.10422062e-01 3.10469304e-01 7.11562231e-01 + 7.18857077e-01 7.88173158e-01 1.81163975e+00 1.98144610e+00 + 1.99569562e+00 3.05835732e+00 3.07295361e+00 3.08031045e+00 + 3.95189449e+00 4.38787976e+00 4.40972597e+00 7.34117005e+00 + 7.36863692e+00 7.38241751e+00 8.40263608e+00 8.62887756e+00 + 8.64904667e+00 8.66260321e+00 8.66941577e+00 8.94827220e+00 + 8.98211785e+00 1.52071063e+01 1.52477869e+01 1.52681816e+01 + 1.76724595e+01 1.78337357e+01 1.78831398e+01 1.96871030e+01 + 1.97211342e+01 1.97439356e+01 1.97553710e+01 3.02684382e+01 + 3.03194746e+01 3.03450428e+01 3.56322353e+01 3.56875137e+01 + 3.70461172e+01 4.39125697e+01 4.39577521e+01 4.39879612e+01 + 4.40030922e+01 6.12899309e+01 6.13430029e+01 6.13695860e+01 + 7.21963637e+01 7.22509673e+01 7.69927799e+01 1.51826370e+02 + 1.51871254e+02 1.55765004e+02 1.70786937e+02 1.70826930e+02 + 1.70846938e+02 3.04609457e+02 3.15811030e+02 3.15844127e+02 + 4.58676666e+02 4.58701030e+02 4.58713214e+02 5.81695352e+02 + 6.42173274e+02 6.42195409e+02 8.84591340e+02 8.84607803e+02 + 8.84618779e+02 8.84624268e+02 1.09863171e+03 1.22158173e+03 + 1.22159373e+03 1.22159973e+03 1.30112963e+03 1.30114297e+03 + 2.09800212e+03 2.72780813e+03 2.72781489e+03 4.15633018e+03] +beta-B3u nocc = 1 HOMO = -0.526407116954606 LUMO = 0.0699436419265211 + mo_energy = [-5.26407117e-01 6.99436419e-02 2.67912544e-01 7.16211105e-01 + 7.19323014e-01 7.41288516e-01 1.77335321e+00 1.99018577e+00 + 1.99747276e+00 3.06654871e+00 3.07754696e+00 3.08123286e+00 + 3.93656800e+00 4.40136378e+00 4.41253532e+00 7.35660474e+00 + 7.37724609e+00 7.38414230e+00 8.41521409e+00 8.63977828e+00 + 8.65666110e+00 8.66685834e+00 8.67026898e+00 8.96911191e+00 + 8.98655024e+00 1.52299714e+01 1.52605293e+01 1.52707335e+01 + 1.77067634e+01 1.78630794e+01 1.78908277e+01 1.97055113e+01 + 1.97339487e+01 1.97510800e+01 1.97568020e+01 3.02971298e+01 + 3.03354508e+01 3.03482412e+01 3.56670659e+01 3.56942743e+01 + 3.70947740e+01 4.39370240e+01 4.39747361e+01 4.39974160e+01 + 4.40049848e+01 6.13197684e+01 6.13596136e+01 6.13729111e+01 + 7.22305554e+01 7.22577554e+01 7.70421847e+01 1.51854478e+02 + 1.51876832e+02 1.55808036e+02 1.70809429e+02 1.70839434e+02 + 1.70849440e+02 3.04643117e+02 3.15831702e+02 3.15848273e+02 + 4.58690370e+02 4.58708645e+02 4.58714737e+02 5.81719488e+02 + 6.42187106e+02 6.42198177e+02 8.84600258e+02 8.84613977e+02 + 8.84622210e+02 8.84624954e+02 1.09864764e+03 1.22158848e+03 + 1.22159748e+03 1.22160048e+03 1.30113797e+03 1.30114464e+03 + 2.09801163e+03 2.72781236e+03 2.72781574e+03 4.15633495e+03] +multiplicity = 2.0052126 2S+1 = 3.003473 +E1 = -103.21344173527044 Ecoul = 28.395054179511817 +cycle= 3 E= -74.8183875557586 delta_E= -0.00237 |g|= 0.0242 |ddm|= 0.0466 + CPU time for cycle= 3 122.78 sec, wall time 31.14 sec +diis-norm(errvec)=0.0341847 +diis-c [-6.66424979e-04 -8.25693378e-02 -1.71448234e-02 1.09971416e+00] +alpha HOMO (B3u) = -0.607915253350252 LUMO (B1u) = 0.0667138265840247 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41452264901672 LUMO = 0.0872329578847683 + mo_energy = [-2.07056896e+01 -1.41452265e+00 8.72329579e-02 2.82945403e-01 + 2.90059338e-01 4.60889629e-01 8.20757277e-01 8.44426742e-01 + 1.33057655e+00 1.34205418e+00 1.34597248e+00 1.52013612e+00 + 1.84216471e+00 1.88765487e+00 3.41615517e+00 3.44402667e+00 + 3.45347829e+00 3.82837369e+00 3.89021623e+00 4.20180728e+00 + 5.01469534e+00 5.03415357e+00 5.04596250e+00 5.04992185e+00 + 7.15526658e+00 7.20167637e+00 7.21728591e+00 7.71062535e+00 + 7.78442136e+00 1.06573524e+01 1.14344282e+01 1.14703857e+01 + 1.14921310e+01 1.14994085e+01 1.39101655e+01 1.39723740e+01 + 1.39931882e+01 1.44473309e+01 1.44739355e+01 1.44930972e+01 + 1.45046588e+01 1.45085235e+01 1.53545087e+01 1.54347809e+01 + 2.41464249e+01 2.41980041e+01 2.42291290e+01 2.42395339e+01 + 2.56898914e+01 2.65296461e+01 2.66009437e+01 2.66247734e+01 + 3.05852716e+01 3.06644982e+01 3.29545889e+01 3.29956821e+01 + 3.30252147e+01 3.30430070e+01 3.30489499e+01 5.15560917e+01 + 5.16249425e+01 5.16478225e+01 5.17384592e+01 5.17967081e+01 + 5.18323242e+01 5.18443527e+01 5.96310295e+01 6.11761421e+01 + 6.12469494e+01 1.21245611e+02 1.21298681e+02 1.21316345e+02 + 1.23063817e+02 1.23119029e+02 1.34908618e+02 2.43997353e+02 + 2.44038100e+02 2.89878720e+02 2.89912929e+02 2.89924344e+02 + 3.01466801e+02 4.26213147e+02 4.26239150e+02 4.26254761e+02 + 4.26259966e+02 4.73079564e+02 4.73107833e+02 6.73303979e+02 + 6.80537859e+02 6.80557247e+02 6.80563713e+02 9.05536456e+02 + 9.05554772e+02 1.23531991e+03 1.23533233e+03 1.23533978e+03 + 1.23534226e+03 1.51835911e+03 1.63353380e+03 1.63354311e+03 + 1.63354621e+03 1.74404347e+03 1.74405432e+03 3.49059442e+03 + 3.49059984e+03 3.49507468e+03 8.34767962e+03 2.14219987e+04 + 7.85993261e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88236908e-01 8.38207894e-01 1.33722590e+00 1.34498790e+00 + 1.87560971e+00 3.43233548e+00 3.45110642e+00 3.87433090e+00 + 5.02536344e+00 5.04102961e+00 5.04893092e+00 7.18228283e+00 + 7.21337427e+00 7.76540287e+00 1.14541613e+01 1.14830547e+01 + 1.14975878e+01 1.39464200e+01 1.39879797e+01 1.44615515e+01 + 1.44844579e+01 1.44998355e+01 1.45075568e+01 1.54141740e+01 + 2.41747480e+01 2.42161440e+01 2.42369313e+01 2.65712031e+01 + 2.66188127e+01 3.06441858e+01 3.29765667e+01 3.30119063e+01 + 3.30355869e+01 3.30474636e+01 5.15962851e+01 5.16421071e+01 + 5.17703546e+01 5.18174068e+01 5.18413369e+01 6.12282097e+01 + 1.21276584e+02 1.21311930e+02 1.23105266e+02 2.44027903e+02 + 2.89898669e+02 2.89921490e+02 4.26227446e+02 4.26248255e+02 + 4.26258664e+02 4.73100758e+02 6.80549167e+02 6.80562096e+02 + 9.05550189e+02 1.23532674e+03 1.23533667e+03 1.23534164e+03 + 1.63353923e+03 1.63354543e+03 1.74405161e+03 3.49059849e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88236908e-01 8.38207894e-01 1.33722590e+00 1.34498790e+00 + 1.87560971e+00 3.43233548e+00 3.45110642e+00 3.87433090e+00 + 5.02536344e+00 5.04102961e+00 5.04893092e+00 7.18228283e+00 + 7.21337427e+00 7.76540287e+00 1.14541613e+01 1.14830547e+01 + 1.14975878e+01 1.39464200e+01 1.39879797e+01 1.44615515e+01 + 1.44844579e+01 1.44998355e+01 1.45075568e+01 1.54141740e+01 + 2.41747480e+01 2.42161440e+01 2.42369313e+01 2.65712031e+01 + 2.66188127e+01 3.06441858e+01 3.29765667e+01 3.30119063e+01 + 3.30355869e+01 3.30474636e+01 5.15962851e+01 5.16421071e+01 + 5.17703546e+01 5.18174068e+01 5.18413369e+01 6.12282097e+01 + 1.21276584e+02 1.21311930e+02 1.23105266e+02 2.44027903e+02 + 2.89898669e+02 2.89921490e+02 4.26227446e+02 4.26248255e+02 + 4.26258664e+02 4.73100758e+02 6.80549167e+02 6.80562096e+02 + 9.05550189e+02 1.23532674e+03 1.23533667e+03 1.23534164e+03 + 1.63353923e+03 1.63354543e+03 1.74405161e+03 3.49059849e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82945403e-01 8.20757277e-01 1.33057655e+00 1.34205418e+00 + 1.84216471e+00 3.41615517e+00 3.44402667e+00 3.82837369e+00 + 5.01469534e+00 5.03415357e+00 5.04596250e+00 7.15526658e+00 + 7.20167637e+00 7.71062535e+00 1.14344282e+01 1.14703857e+01 + 1.14921310e+01 1.39101655e+01 1.39723740e+01 1.44473309e+01 + 1.44739355e+01 1.44930972e+01 1.45046588e+01 1.53545087e+01 + 2.41464249e+01 2.41980041e+01 2.42291290e+01 2.65296461e+01 + 2.66009437e+01 3.05852716e+01 3.29545889e+01 3.29956821e+01 + 3.30252147e+01 3.30430070e+01 5.15560917e+01 5.16249425e+01 + 5.17384592e+01 5.17967081e+01 5.18323242e+01 6.11761421e+01 + 1.21245611e+02 1.21298681e+02 1.23063817e+02 2.43997353e+02 + 2.89878720e+02 2.89912929e+02 4.26213147e+02 4.26239150e+02 + 4.26254761e+02 4.73079564e+02 6.80537859e+02 6.80557247e+02 + 9.05536456e+02 1.23531991e+03 1.23533233e+03 1.23533978e+03 + 1.63353380e+03 1.63354311e+03 1.74404347e+03 3.49059442e+03] +alpha-Au nocc = 0 + mo_energy = [7.14011542e-01 1.97351237e+00 3.06169278e+00 3.07513886e+00 + 4.36083827e+00 7.33917597e+00 7.36605936e+00 8.63271652e+00 + 8.65212055e+00 8.66388506e+00 8.91184409e+00 1.51978157e+01 + 1.52375270e+01 1.78031993e+01 1.96868118e+01 1.97196775e+01 + 1.97395342e+01 3.02554152e+01 3.03031520e+01 3.56142512e+01 + 4.39051037e+01 4.39479330e+01 4.39737405e+01 6.12767471e+01 + 6.13238933e+01 7.21879912e+01 1.51820645e+02 1.70774399e+02 + 1.70807626e+02 3.15802430e+02 4.58662043e+02 4.58680997e+02 + 6.42158646e+02 8.84573757e+02 8.84587439e+02 8.84595651e+02 + 1.22155970e+03 1.22156866e+03 1.30110823e+03 2.72778035e+03] +alpha-B1u nocc = 1 HOMO = -0.707225694008909 LUMO = 0.0667138265840247 + mo_energy = [-7.07225694e-01 6.67138266e-02 2.54049891e-01 7.04519860e-01 + 7.07675256e-01 7.19235992e-01 1.71228813e+00 1.95602088e+00 + 1.98461880e+00 3.05174251e+00 3.06951058e+00 3.07853411e+00 + 3.85143576e+00 4.32942731e+00 4.38063715e+00 7.31919642e+00 + 7.35482317e+00 7.37282554e+00 8.31247146e+00 8.62023469e+00 + 8.64335789e+00 8.65897177e+00 8.66684098e+00 8.86882886e+00 + 8.93907465e+00 1.51682387e+01 1.52209417e+01 1.52475055e+01 + 1.75965481e+01 1.77538828e+01 1.78374245e+01 1.96656000e+01 + 1.97048528e+01 1.97312479e+01 1.97445147e+01 3.02197782e+01 + 3.02832307e+01 3.03151262e+01 3.55651231e+01 3.56430213e+01 + 3.69892515e+01 4.38773867e+01 4.39286316e+01 4.39629773e+01 + 4.39802053e+01 6.12415044e+01 6.13042274e+01 6.13357078e+01 + 7.21454611e+01 7.22133971e+01 7.69495918e+01 1.51788710e+02 + 1.51839714e+02 1.55730620e+02 1.70749510e+02 1.70793775e+02 + 1.70815940e+02 3.04579198e+02 3.15780418e+02 3.15815670e+02 + 4.58647836e+02 4.58673098e+02 4.58685738e+02 5.81666133e+02 + 6.42144520e+02 6.42167129e+02 8.84564866e+02 8.84581282e+02 + 8.84592229e+02 8.84597704e+02 1.09860177e+03 1.22155298e+03 + 1.22156492e+03 1.22157090e+03 1.30109994e+03 1.30111321e+03 + 2.09797061e+03 2.72777622e+03 2.72778283e+03 4.15629674e+03] +alpha-B2u nocc = 1 HOMO = -0.707225694008523 LUMO = 0.0667138265841633 + mo_energy = [-7.07225694e-01 6.67138266e-02 2.54049891e-01 7.04519860e-01 + 7.07675256e-01 7.19235992e-01 1.71228813e+00 1.95602088e+00 + 1.98461880e+00 3.05174251e+00 3.06951058e+00 3.07853411e+00 + 3.85143576e+00 4.32942731e+00 4.38063715e+00 7.31919642e+00 + 7.35482317e+00 7.37282554e+00 8.31247146e+00 8.62023469e+00 + 8.64335789e+00 8.65897177e+00 8.66684098e+00 8.86882886e+00 + 8.93907465e+00 1.51682387e+01 1.52209417e+01 1.52475055e+01 + 1.75965481e+01 1.77538828e+01 1.78374245e+01 1.96656000e+01 + 1.97048528e+01 1.97312479e+01 1.97445147e+01 3.02197782e+01 + 3.02832307e+01 3.03151262e+01 3.55651231e+01 3.56430213e+01 + 3.69892515e+01 4.38773867e+01 4.39286316e+01 4.39629773e+01 + 4.39802053e+01 6.12415044e+01 6.13042274e+01 6.13357078e+01 + 7.21454611e+01 7.22133971e+01 7.69495918e+01 1.51788710e+02 + 1.51839714e+02 1.55730620e+02 1.70749510e+02 1.70793775e+02 + 1.70815940e+02 3.04579198e+02 3.15780418e+02 3.15815670e+02 + 4.58647836e+02 4.58673098e+02 4.58685738e+02 5.81666133e+02 + 6.42144520e+02 6.42167129e+02 8.84564866e+02 8.84581282e+02 + 8.84592229e+02 8.84597704e+02 1.09860177e+03 1.22155298e+03 + 1.22156492e+03 1.22157090e+03 1.30109994e+03 1.30111321e+03 + 2.09797061e+03 2.72777622e+03 2.72778283e+03 4.15629674e+03] +alpha-B3u nocc = 1 HOMO = -0.607915253350252 LUMO = 0.0694323147483104 + mo_energy = [-6.07915253e-01 6.94323147e-02 2.64015554e-01 7.14011542e-01 + 7.16949819e-01 7.31594092e-01 1.75284683e+00 1.97351237e+00 + 1.98853542e+00 3.06169278e+00 3.07513886e+00 3.07966898e+00 + 3.90879241e+00 4.36083827e+00 4.38752147e+00 7.33917597e+00 + 7.36605936e+00 7.37508507e+00 8.38263477e+00 8.63271652e+00 + 8.65212055e+00 8.66388506e+00 8.66782763e+00 8.91184409e+00 + 8.94860010e+00 1.51978157e+01 1.52375270e+01 1.52508363e+01 + 1.76687600e+01 1.78031993e+01 1.78520570e+01 1.96868118e+01 + 1.97196775e+01 1.97395342e+01 1.97461764e+01 3.02554152e+01 + 3.03031520e+01 3.03191212e+01 3.56142512e+01 3.56525438e+01 + 3.70629270e+01 4.39051037e+01 4.39479330e+01 4.39737405e+01 + 4.39823614e+01 6.12767471e+01 6.13238933e+01 6.13396485e+01 + 7.21879912e+01 7.22218492e+01 7.70120215e+01 1.51820645e+02 + 1.51846057e+02 1.55779524e+02 1.70774399e+02 1.70807626e+02 + 1.70818712e+02 3.04615093e+02 3.15802430e+02 3.15820089e+02 + 4.58662043e+02 4.58680997e+02 4.58687318e+02 5.81690881e+02 + 6.42158646e+02 6.42169958e+02 8.84573757e+02 8.84587439e+02 + 8.84595651e+02 8.84598389e+02 1.09861769e+03 1.22155970e+03 + 1.22156866e+03 1.22157165e+03 1.30110823e+03 1.30111487e+03 + 2.09797996e+03 2.72778035e+03 2.72778365e+03 4.15630139e+03] +beta-Ag nocc = 2 HOMO = -1.07923254772748 LUMO = 0.092859392142868 + mo_energy = [-2.06316430e+01 -1.07923255e+00 9.28593921e-02 2.87523722e-01 + 2.91139176e-01 4.85453860e-01 8.57588946e-01 8.59964891e-01 + 1.33389741e+00 1.34357079e+00 1.34682108e+00 1.57001323e+00 + 1.92472017e+00 1.93665984e+00 3.43434642e+00 3.45383829e+00 + 3.46030181e+00 3.94016889e+00 3.94769219e+00 4.26669757e+00 + 5.02187049e+00 5.03881418e+00 5.04905874e+00 5.05248699e+00 + 7.19412660e+00 7.22426929e+00 7.23422549e+00 7.82093071e+00 + 7.83360279e+00 1.07173531e+01 1.14550073e+01 1.14845414e+01 + 1.15023580e+01 1.15083131e+01 1.39632400e+01 1.40046314e+01 + 1.40183825e+01 1.44586445e+01 1.44823751e+01 1.44994420e+01 + 1.45097296e+01 1.45131667e+01 1.54417212e+01 1.54752854e+01 + 2.41804424e+01 2.42221634e+01 2.42473151e+01 2.42557190e+01 + 2.57335775e+01 2.65842580e+01 2.66350569e+01 2.66520029e+01 + 3.06468893e+01 3.06941585e+01 3.29770049e+01 3.30129032e+01 + 3.30386866e+01 3.30542138e+01 3.30593991e+01 5.16015540e+01 + 5.16541735e+01 5.16716905e+01 5.17758499e+01 5.18237351e+01 + 5.18528486e+01 5.18626337e+01 5.96574913e+01 6.12149366e+01 + 6.12658503e+01 1.21272738e+02 1.21316137e+02 1.21330585e+02 + 1.23085488e+02 1.23130229e+02 1.34921696e+02 2.44008431e+02 + 2.44043940e+02 2.89890315e+02 2.89920430e+02 2.89930479e+02 + 3.01472630e+02 4.26222177e+02 4.26245815e+02 4.26260006e+02 + 4.26264738e+02 4.73084902e+02 4.73110687e+02 6.73306319e+02 + 6.80542076e+02 6.80559983e+02 6.80565955e+02 9.05538892e+02 + 9.05556085e+02 1.23532223e+03 1.23533404e+03 1.23534113e+03 + 1.23534349e+03 1.51835998e+03 1.63353509e+03 1.63354394e+03 + 1.63354689e+03 1.74404450e+03 1.74405488e+03 3.49059481e+03 + 3.49060005e+03 3.49507499e+03 8.34767973e+03 2.14219988e+04 + 7.85993261e+04] +beta-B1g nocc = 0 + mo_energy = [2.90142916e-01 8.57739194e-01 1.33952375e+00 1.34600753e+00 + 1.92682129e+00 3.44572782e+00 3.45868842e+00 3.94228574e+00 + 5.03116962e+00 5.04478290e+00 5.05162929e+00 7.21175499e+00 + 7.23174130e+00 7.83035842e+00 1.14712265e+01 1.14949256e+01 + 1.15068235e+01 1.39874098e+01 1.40149469e+01 1.44713339e+01 + 1.44917498e+01 1.45054387e+01 1.45123071e+01 1.54667686e+01 + 2.42033583e+01 2.42368243e+01 2.42536171e+01 2.66138835e+01 + 2.66477658e+01 3.06821341e+01 3.29962074e+01 3.30270694e+01 + 3.30477389e+01 3.30581023e+01 5.16322582e+01 5.16673128e+01 + 5.18021005e+01 5.18406767e+01 5.18601832e+01 6.12525561e+01 + 1.21298065e+02 1.21326974e+02 1.23119064e+02 2.44035053e+02 + 2.89907876e+02 2.89927966e+02 4.26235175e+02 4.26254092e+02 + 4.26263555e+02 4.73104234e+02 6.80552520e+02 6.80564462e+02 + 9.05551784e+02 1.23532872e+03 1.23533817e+03 1.23534290e+03 + 1.63354025e+03 1.63354615e+03 1.74405229e+03 3.49059874e+03] +beta-B2g nocc = 0 + mo_energy = [2.90142916e-01 8.57739194e-01 1.33952375e+00 1.34600753e+00 + 1.92682129e+00 3.44572782e+00 3.45868842e+00 3.94228574e+00 + 5.03116962e+00 5.04478290e+00 5.05162929e+00 7.21175499e+00 + 7.23174130e+00 7.83035842e+00 1.14712265e+01 1.14949256e+01 + 1.15068235e+01 1.39874098e+01 1.40149469e+01 1.44713339e+01 + 1.44917498e+01 1.45054387e+01 1.45123071e+01 1.54667686e+01 + 2.42033583e+01 2.42368243e+01 2.42536171e+01 2.66138835e+01 + 2.66477658e+01 3.06821341e+01 3.29962074e+01 3.30270694e+01 + 3.30477389e+01 3.30581023e+01 5.16322582e+01 5.16673128e+01 + 5.18021005e+01 5.18406767e+01 5.18601832e+01 6.12525561e+01 + 1.21298065e+02 1.21326974e+02 1.23119064e+02 2.44035053e+02 + 2.89907876e+02 2.89927966e+02 4.26235175e+02 4.26254092e+02 + 4.26263555e+02 4.73104234e+02 6.80552520e+02 6.80564462e+02 + 9.05551784e+02 1.23532872e+03 1.23533817e+03 1.23534290e+03 + 1.63354025e+03 1.63354615e+03 1.74405229e+03 3.49059874e+03] +beta-B3g nocc = 0 + mo_energy = [2.87523722e-01 8.59964891e-01 1.33389741e+00 1.34357079e+00 + 1.93665984e+00 3.43434642e+00 3.45383829e+00 3.94769219e+00 + 5.02187049e+00 5.03881418e+00 5.04905874e+00 7.19412660e+00 + 7.22426929e+00 7.82093071e+00 1.14550073e+01 1.14845414e+01 + 1.15023580e+01 1.39632400e+01 1.40046314e+01 1.44586445e+01 + 1.44823751e+01 1.44994420e+01 1.45097296e+01 1.54417212e+01 + 2.41804424e+01 2.42221634e+01 2.42473151e+01 2.65842580e+01 + 2.66350569e+01 3.06468893e+01 3.29770049e+01 3.30129032e+01 + 3.30386866e+01 3.30542138e+01 5.16015540e+01 5.16541735e+01 + 5.17758499e+01 5.18237351e+01 5.18528486e+01 6.12149366e+01 + 1.21272738e+02 1.21316137e+02 1.23085488e+02 2.44008431e+02 + 2.89890315e+02 2.89920430e+02 4.26222177e+02 4.26245815e+02 + 4.26260006e+02 4.73084902e+02 6.80542076e+02 6.80559983e+02 + 9.05538892e+02 1.23532223e+03 1.23533404e+03 1.23534113e+03 + 1.63353509e+03 1.63354394e+03 1.74404450e+03 3.49059481e+03] +beta-Au nocc = 0 + mo_energy = [7.16213388e-01 1.99021973e+00 3.06683507e+00 3.07811468e+00 + 4.40125131e+00 7.35719208e+00 7.37773189e+00 8.64050443e+00 + 8.65757686e+00 8.66790084e+00 8.96741777e+00 1.52290847e+01 + 1.52588375e+01 1.78576772e+01 1.97055129e+01 1.97334533e+01 + 1.97503128e+01 3.02922126e+01 3.03290269e+01 3.56567973e+01 + 4.39322839e+01 4.39685724e+01 4.39904299e+01 6.13091312e+01 + 6.13470978e+01 7.22156118e+01 1.51835540e+02 1.70791976e+02 + 1.70820379e+02 3.15809463e+02 4.58668284e+02 4.58685542e+02 + 6.42161720e+02 8.84577114e+02 8.84590059e+02 8.84597828e+02 + 1.22156146e+03 1.22156994e+03 1.30110947e+03 2.72778078e+03] +beta-B1u nocc = 0 + mo_energy = [4.78557502e-02 1.09723033e-01 3.10329568e-01 7.11393361e-01 + 7.18946896e-01 7.87917576e-01 1.81045112e+00 1.98152757e+00 + 1.99566690e+00 3.05843781e+00 3.07340313e+00 3.08094974e+00 + 3.94936312e+00 4.38825375e+00 4.40926214e+00 7.34184713e+00 + 7.36916253e+00 7.38288112e+00 8.39815627e+00 8.62949444e+00 + 8.64987382e+00 8.66359170e+00 8.67049151e+00 8.94751103e+00 + 8.97981065e+00 1.52068564e+01 1.52464244e+01 1.52662963e+01 + 1.76648550e+01 1.78297147e+01 1.78767126e+01 1.96874567e+01 + 1.97208557e+01 1.97432793e+01 1.97545390e+01 3.02646972e+01 + 3.03136700e+01 3.03382533e+01 3.56236892e+01 3.56762860e+01 + 3.70339878e+01 4.39087904e+01 4.39522208e+01 4.39813149e+01 + 4.39959042e+01 6.12807403e+01 6.13312628e+01 6.13566096e+01 + 7.21831877e+01 7.22350013e+01 7.69765354e+01 1.51808937e+02 + 1.51851437e+02 1.55745276e+02 1.70770700e+02 1.70808540e+02 + 1.70827487e+02 3.04586728e+02 3.15789924e+02 3.15821213e+02 + 4.58655348e+02 4.58678350e+02 4.58689858e+02 5.81669804e+02 + 6.42148662e+02 6.42169561e+02 8.84568702e+02 8.84584233e+02 + 8.84594591e+02 8.84599771e+02 1.09860347e+03 1.22155509e+03 + 1.22156640e+03 1.22157206e+03 1.30110161e+03 1.30111419e+03 + 2.09797134e+03 2.72777680e+03 2.72778317e+03 4.15629703e+03] +beta-B2u nocc = 0 + mo_energy = [4.78557502e-02 1.09723033e-01 3.10329568e-01 7.11393361e-01 + 7.18946896e-01 7.87917576e-01 1.81045112e+00 1.98152757e+00 + 1.99566690e+00 3.05843781e+00 3.07340313e+00 3.08094974e+00 + 3.94936312e+00 4.38825375e+00 4.40926214e+00 7.34184713e+00 + 7.36916253e+00 7.38288112e+00 8.39815627e+00 8.62949444e+00 + 8.64987382e+00 8.66359170e+00 8.67049151e+00 8.94751103e+00 + 8.97981065e+00 1.52068564e+01 1.52464244e+01 1.52662963e+01 + 1.76648550e+01 1.78297147e+01 1.78767126e+01 1.96874567e+01 + 1.97208557e+01 1.97432793e+01 1.97545390e+01 3.02646972e+01 + 3.03136700e+01 3.03382533e+01 3.56236892e+01 3.56762860e+01 + 3.70339878e+01 4.39087904e+01 4.39522208e+01 4.39813149e+01 + 4.39959042e+01 6.12807403e+01 6.13312628e+01 6.13566096e+01 + 7.21831877e+01 7.22350013e+01 7.69765354e+01 1.51808937e+02 + 1.51851437e+02 1.55745276e+02 1.70770700e+02 1.70808540e+02 + 1.70827487e+02 3.04586728e+02 3.15789924e+02 3.15821213e+02 + 4.58655348e+02 4.58678350e+02 4.58689858e+02 5.81669804e+02 + 6.42148662e+02 6.42169561e+02 8.84568702e+02 8.84584233e+02 + 8.84594591e+02 8.84599771e+02 1.09860347e+03 1.22155509e+03 + 1.22156640e+03 1.22157206e+03 1.30110161e+03 1.30111419e+03 + 2.09797134e+03 2.72777680e+03 2.72778317e+03 4.15629703e+03] +beta-B3u nocc = 1 HOMO = -0.527618852624954 LUMO = 0.0700574427448939 + mo_energy = [-5.27618853e-01 7.00574427e-02 2.68335846e-01 7.16213388e-01 + 7.19444892e-01 7.41933176e-01 1.77323926e+00 1.99021973e+00 + 1.99741651e+00 3.06683507e+00 3.07811468e+00 3.08189613e+00 + 3.93451241e+00 4.40125131e+00 4.41194572e+00 7.35719208e+00 + 7.37773189e+00 7.38459880e+00 8.41007629e+00 8.64050443e+00 + 8.65757686e+00 8.66790084e+00 8.67135594e+00 8.96741777e+00 + 8.98402893e+00 1.52290847e+01 1.52588375e+01 1.52687844e+01 + 1.76975659e+01 1.78576772e+01 1.78839503e+01 1.97055129e+01 + 1.97334533e+01 1.97503128e+01 1.97559487e+01 3.02922126e+01 + 3.03290269e+01 3.03413307e+01 3.56567973e+01 3.56827350e+01 + 3.70801943e+01 4.39322839e+01 4.39685724e+01 4.39904299e+01 + 4.39977299e+01 6.13091312e+01 6.13470978e+01 6.13597819e+01 + 7.22156118e+01 7.22414545e+01 7.70233927e+01 1.51835540e+02 + 1.51856727e+02 1.55786040e+02 1.70791976e+02 1.70820379e+02 + 1.70829856e+02 3.04618578e+02 3.15809463e+02 3.15825135e+02 + 4.58668284e+02 4.58685542e+02 4.58691297e+02 5.81692615e+02 + 6.42161720e+02 6.42172176e+02 8.84577114e+02 8.84590059e+02 + 8.84597828e+02 8.84600418e+02 1.09861851e+03 1.22156146e+03 + 1.22156994e+03 1.22157277e+03 1.30110947e+03 1.30111576e+03 + 2.09798031e+03 2.72778078e+03 2.72778397e+03 4.15630153e+03] +multiplicity = 2.0074026 2S+1 = 3.004931 +E1 = -103.25058439774327 Ecoul = 28.43169691395761 +cycle= 4 E= -74.8188874837857 delta_E= -0.0005 |g|= 0.00844 |ddm|= 0.0182 + CPU time for cycle= 4 120.74 sec, wall time 30.44 sec +diis-norm(errvec)=0.0119372 +diis-c [-5.85665581e-05 3.13537040e-02 -9.74113445e-03 -5.70714842e-01 + 1.54910227e+00] +alpha HOMO (B3u) = -0.610006052281165 LUMO (B2u) = 0.0666375121592283 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41733909051997 LUMO = 0.0872501233790348 + mo_energy = [-2.07073897e+01 -1.41733909e+00 8.72501234e-02 2.82944761e-01 + 2.90254634e-01 4.60799698e-01 8.20915652e-01 8.44894484e-01 + 1.33034036e+00 1.34216250e+00 1.34620890e+00 1.51952593e+00 + 1.84168675e+00 1.88759390e+00 3.41570739e+00 3.44404118e+00 + 3.45367502e+00 3.82710130e+00 3.88920234e+00 4.20061060e+00 + 5.01412429e+00 5.03398884e+00 5.04607091e+00 5.05012643e+00 + 7.15448150e+00 7.20115673e+00 7.21688883e+00 7.70912327e+00 + 7.78283889e+00 1.06558473e+01 1.14335773e+01 1.14697721e+01 + 1.14917089e+01 1.14990585e+01 1.39091701e+01 1.39711906e+01 + 1.39919808e+01 1.44464498e+01 1.44733128e+01 1.44926969e+01 + 1.45044074e+01 1.45083245e+01 1.53532568e+01 1.54329764e+01 + 2.41455441e+01 2.41968514e+01 2.42278691e+01 2.42382476e+01 + 2.56885621e+01 2.65288133e+01 2.65993901e+01 2.66230167e+01 + 3.05845229e+01 3.06627696e+01 3.29537311e+01 3.29946307e+01 + 3.30240715e+01 3.30418275e+01 3.30477616e+01 5.15558072e+01 + 5.16235911e+01 5.16461487e+01 5.17380764e+01 5.17954854e+01 + 5.18306105e+01 5.18424746e+01 5.96301947e+01 6.11759199e+01 + 6.12455237e+01 1.21245991e+02 1.21297960e+02 1.21315269e+02 + 1.23063969e+02 1.23118086e+02 1.34908204e+02 2.43997693e+02 + 2.44037550e+02 2.89879318e+02 2.89912739e+02 2.89923895e+02 + 3.01466716e+02 4.26213912e+02 4.26239286e+02 4.26254523e+02 + 4.26259604e+02 4.73079964e+02 4.73107584e+02 6.73304087e+02 + 6.80538405e+02 6.80557330e+02 6.80563643e+02 9.05536858e+02 + 9.05554742e+02 1.23532051e+03 1.23533262e+03 1.23533989e+03 + 1.23534231e+03 1.51835933e+03 1.63353425e+03 1.63354333e+03 + 1.63354635e+03 1.74404385e+03 1.74405445e+03 3.49059479e+03 + 3.49060009e+03 3.49507498e+03 8.34767997e+03 2.14219991e+04 + 7.85993265e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88371976e-01 8.38561488e-01 1.33718410e+00 1.34519157e+00 + 1.87540466e+00 3.43214318e+00 3.45125609e+00 3.87323547e+00 + 5.02500851e+00 5.04102144e+00 5.04911121e+00 7.18163478e+00 + 7.21294481e+00 7.76380761e+00 1.14534285e+01 1.14825482e+01 + 1.14972193e+01 1.39452936e+01 1.39867765e+01 1.44608013e+01 + 1.44839536e+01 1.44995207e+01 1.45073446e+01 1.54124757e+01 + 2.41737034e+01 2.42149236e+01 2.42356511e+01 2.65699295e+01 + 2.66171050e+01 3.06426806e+01 3.29755958e+01 3.30107996e+01 + 3.30344208e+01 3.30462774e+01 5.15953606e+01 5.16405122e+01 + 5.17695046e+01 5.18158976e+01 5.18395000e+01 6.12270952e+01 + 1.21276314e+02 1.21310942e+02 1.23104582e+02 2.44027569e+02 + 2.89898805e+02 2.89921106e+02 4.26227864e+02 4.26248173e+02 + 4.26258334e+02 4.73100668e+02 6.80549442e+02 6.80562064e+02 + 9.05550266e+02 1.23532717e+03 1.23533686e+03 1.23534170e+03 + 1.63353954e+03 1.63354560e+03 1.74405180e+03 3.49059876e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88371976e-01 8.38561488e-01 1.33718410e+00 1.34519157e+00 + 1.87540466e+00 3.43214318e+00 3.45125609e+00 3.87323547e+00 + 5.02500851e+00 5.04102144e+00 5.04911121e+00 7.18163478e+00 + 7.21294481e+00 7.76380761e+00 1.14534285e+01 1.14825482e+01 + 1.14972193e+01 1.39452936e+01 1.39867765e+01 1.44608013e+01 + 1.44839536e+01 1.44995207e+01 1.45073446e+01 1.54124757e+01 + 2.41737034e+01 2.42149236e+01 2.42356511e+01 2.65699295e+01 + 2.66171050e+01 3.06426806e+01 3.29755958e+01 3.30107996e+01 + 3.30344208e+01 3.30462774e+01 5.15953606e+01 5.16405122e+01 + 5.17695046e+01 5.18158976e+01 5.18395000e+01 6.12270952e+01 + 1.21276314e+02 1.21310942e+02 1.23104582e+02 2.44027569e+02 + 2.89898805e+02 2.89921106e+02 4.26227864e+02 4.26248173e+02 + 4.26258334e+02 4.73100668e+02 6.80549442e+02 6.80562064e+02 + 9.05550266e+02 1.23532717e+03 1.23533686e+03 1.23534170e+03 + 1.63353954e+03 1.63354560e+03 1.74405180e+03 3.49059876e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82944761e-01 8.20915652e-01 1.33034036e+00 1.34216250e+00 + 1.84168675e+00 3.41570739e+00 3.44404118e+00 3.82710130e+00 + 5.01412429e+00 5.03398884e+00 5.04607091e+00 7.15448150e+00 + 7.20115673e+00 7.70912327e+00 1.14335773e+01 1.14697721e+01 + 1.14917089e+01 1.39091701e+01 1.39711906e+01 1.44464498e+01 + 1.44733128e+01 1.44926969e+01 1.45044074e+01 1.53532568e+01 + 2.41455441e+01 2.41968514e+01 2.42278691e+01 2.65288133e+01 + 2.65993901e+01 3.05845229e+01 3.29537311e+01 3.29946307e+01 + 3.30240715e+01 3.30418275e+01 5.15558072e+01 5.16235911e+01 + 5.17380764e+01 5.17954854e+01 5.18306105e+01 6.11759199e+01 + 1.21245991e+02 1.21297960e+02 1.23063969e+02 2.43997693e+02 + 2.89879318e+02 2.89912739e+02 4.26213912e+02 4.26239286e+02 + 4.26254523e+02 4.73079964e+02 6.80538405e+02 6.80557330e+02 + 9.05536858e+02 1.23532051e+03 1.23533262e+03 1.23533989e+03 + 1.63353425e+03 1.63354333e+03 1.74404385e+03 3.49059479e+03] +alpha-Au nocc = 0 + mo_energy = [7.14068708e-01 1.97355614e+00 3.06149208e+00 3.07527777e+00 + 4.36032648e+00 7.33862120e+00 7.36580359e+00 8.63216198e+00 + 8.65188846e+00 8.66386836e+00 8.91061638e+00 1.51968200e+01 + 1.52365215e+01 1.78016724e+01 1.96858933e+01 1.97188211e+01 + 1.97387459e+01 3.02542778e+01 3.03015801e+01 3.56129408e+01 + 4.39041757e+01 4.39465695e+01 4.39721435e+01 6.12759818e+01 + 6.13223798e+01 7.21871874e+01 1.51820341e+02 1.70774427e+02 + 1.70806930e+02 3.15802427e+02 4.58662375e+02 4.58680879e+02 + 6.42158801e+02 8.84574263e+02 8.84587609e+02 8.84595620e+02 + 1.22156006e+03 1.22156881e+03 1.30110847e+03 2.72778065e+03] +alpha-B1u nocc = 1 HOMO = -0.710502089949545 LUMO = 0.0666375121593692 + mo_energy = [-7.10502090e-01 6.66375122e-02 2.53714996e-01 7.03830782e-01 + 7.07547385e-01 7.19394452e-01 1.71120843e+00 1.95579361e+00 + 1.98487134e+00 3.05131202e+00 3.06950317e+00 3.07876426e+00 + 3.85014719e+00 4.32872921e+00 4.38029281e+00 7.31846138e+00 + 7.35443443e+00 7.37265546e+00 8.31118419e+00 8.61949385e+00 + 8.64297518e+00 8.65886326e+00 8.66688081e+00 8.86769184e+00 + 8.93784157e+00 1.51673032e+01 1.52199303e+01 1.52465105e+01 + 1.75955046e+01 1.77527889e+01 1.78356394e+01 1.96646744e+01 + 1.97039607e+01 1.97304284e+01 1.97437471e+01 3.02190146e+01 + 3.02818309e+01 3.03134573e+01 3.55645099e+01 3.56413471e+01 + 3.69885205e+01 4.38767722e+01 4.39274570e+01 4.39614751e+01 + 4.39785532e+01 6.12413315e+01 6.13030198e+01 6.13340147e+01 + 7.21454377e+01 7.22121524e+01 7.69492834e+01 1.51789086e+02 + 1.51839018e+02 1.55730621e+02 1.70750091e+02 1.70793379e+02 + 1.70815066e+02 3.04579387e+02 3.15780920e+02 3.15815369e+02 + 4.58648508e+02 4.58673167e+02 4.58685508e+02 5.81666413e+02 + 6.42145009e+02 6.42167085e+02 8.84565590e+02 8.84581602e+02 + 8.84592282e+02 8.84597623e+02 1.09860209e+03 1.22155351e+03 + 1.22156516e+03 1.22157099e+03 1.30110038e+03 1.30111333e+03 + 2.09797094e+03 2.72777662e+03 2.72778307e+03 4.15629709e+03] +alpha-B2u nocc = 1 HOMO = -0.710502089949444 LUMO = 0.0666375121592283 + mo_energy = [-7.10502090e-01 6.66375122e-02 2.53714996e-01 7.03830782e-01 + 7.07547385e-01 7.19394452e-01 1.71120843e+00 1.95579361e+00 + 1.98487134e+00 3.05131202e+00 3.06950317e+00 3.07876426e+00 + 3.85014719e+00 4.32872921e+00 4.38029281e+00 7.31846138e+00 + 7.35443443e+00 7.37265546e+00 8.31118419e+00 8.61949385e+00 + 8.64297518e+00 8.65886326e+00 8.66688081e+00 8.86769184e+00 + 8.93784157e+00 1.51673032e+01 1.52199303e+01 1.52465105e+01 + 1.75955046e+01 1.77527889e+01 1.78356394e+01 1.96646744e+01 + 1.97039607e+01 1.97304284e+01 1.97437471e+01 3.02190146e+01 + 3.02818309e+01 3.03134573e+01 3.55645099e+01 3.56413471e+01 + 3.69885205e+01 4.38767722e+01 4.39274570e+01 4.39614751e+01 + 4.39785532e+01 6.12413315e+01 6.13030198e+01 6.13340147e+01 + 7.21454377e+01 7.22121524e+01 7.69492834e+01 1.51789086e+02 + 1.51839018e+02 1.55730621e+02 1.70750091e+02 1.70793379e+02 + 1.70815066e+02 3.04579387e+02 3.15780920e+02 3.15815369e+02 + 4.58648508e+02 4.58673167e+02 4.58685508e+02 5.81666413e+02 + 6.42145009e+02 6.42167085e+02 8.84565590e+02 8.84581602e+02 + 8.84592282e+02 8.84597623e+02 1.09860209e+03 1.22155351e+03 + 1.22156516e+03 1.22157099e+03 1.30110038e+03 1.30111333e+03 + 2.09797094e+03 2.72777662e+03 2.72778307e+03 4.15629709e+03] +alpha-B3u nocc = 1 HOMO = -0.610006052281165 LUMO = 0.069460043919056 + mo_energy = [-6.10006052e-01 6.94600439e-02 2.63990699e-01 7.14068708e-01 + 7.17003670e-01 7.31571976e-01 1.75233576e+00 1.97355614e+00 + 1.98887397e+00 3.06149208e+00 3.07527777e+00 3.07993013e+00 + 3.90788051e+00 4.36032648e+00 4.38724982e+00 7.33862120e+00 + 7.36580359e+00 7.37494456e+00 8.38126503e+00 8.63216198e+00 + 8.65188846e+00 8.66386836e+00 8.66788654e+00 8.91061638e+00 + 8.94737968e+00 1.51968200e+01 1.52365215e+01 1.52498459e+01 + 1.76671289e+01 1.78016724e+01 1.78501665e+01 1.96858933e+01 + 1.97188211e+01 1.97387459e+01 1.97454160e+01 3.02542778e+01 + 3.03015801e+01 3.03174210e+01 3.56129408e+01 3.56507535e+01 + 3.70611758e+01 4.39041757e+01 4.39465695e+01 4.39721435e+01 + 4.39806912e+01 6.12759818e+01 6.13223798e+01 6.13378962e+01 + 7.21871874e+01 7.22204616e+01 7.70105947e+01 1.51820341e+02 + 1.51845232e+02 1.55778517e+02 1.70774427e+02 1.70806930e+02 + 1.70817779e+02 3.04614485e+02 3.15802427e+02 3.15819689e+02 + 4.58662375e+02 4.58680879e+02 4.58687051e+02 5.81690589e+02 + 6.42158801e+02 6.42169848e+02 8.84574263e+02 8.84587609e+02 + 8.84595620e+02 8.84598291e+02 1.09861764e+03 1.22156006e+03 + 1.22156881e+03 1.22157172e+03 1.30110847e+03 1.30111495e+03 + 2.09798008e+03 2.72778065e+03 2.72778387e+03 4.15630163e+03] +beta-Ag nocc = 2 HOMO = -1.07637370108806 LUMO = 0.0928219677806583 + mo_energy = [-2.06299433e+01 -1.07637370e+00 9.28219678e-02 2.87330178e-01 + 2.91001650e-01 4.85523095e-01 8.56800476e-01 8.59351700e-01 + 1.33350272e+00 1.34345091e+00 1.34679266e+00 1.57034154e+00 + 1.92418089e+00 1.93600770e+00 3.43355033e+00 3.45337450e+00 + 3.45994108e+00 3.94038446e+00 3.94739332e+00 4.26707043e+00 + 5.02109453e+00 5.03839194e+00 5.04886122e+00 5.05236653e+00 + 7.19327427e+00 7.22363061e+00 7.23365381e+00 7.82081968e+00 + 7.83388522e+00 1.07175884e+01 1.14540394e+01 1.14837769e+01 + 1.15017389e+01 1.15077465e+01 1.39626653e+01 1.40039611e+01 + 1.40176901e+01 1.44576354e+01 1.44816002e+01 1.44988591e+01 + 1.45092720e+01 1.45127527e+01 1.54417166e+01 1.54751796e+01 + 2.41798002e+01 2.42212925e+01 2.42463398e+01 2.42547143e+01 + 2.57337377e+01 2.65841344e+01 2.66343972e+01 2.66511832e+01 + 3.06470716e+01 3.06937150e+01 3.29762661e+01 3.30119896e+01 + 3.30376816e+01 3.30531676e+01 3.30583414e+01 5.16019443e+01 + 5.16536763e+01 5.16709185e+01 5.17759704e+01 5.18231255e+01 + 5.18518122e+01 5.18614556e+01 5.96577388e+01 6.12153483e+01 + 6.12653110e+01 1.21273513e+02 1.21315940e+02 1.21330074e+02 + 1.23086072e+02 1.23129855e+02 1.34922040e+02 2.44009085e+02 + 2.44043778e+02 2.89891107e+02 2.89920494e+02 2.89930303e+02 + 3.01473064e+02 4.26223071e+02 4.26246116e+02 4.26259954e+02 + 4.26264568e+02 4.73085548e+02 4.73110719e+02 6.73306785e+02 + 6.80542765e+02 6.80560231e+02 6.80566058e+02 9.05539490e+02 + 9.05556269e+02 1.23532291e+03 1.23533442e+03 1.23534133e+03 + 1.23534364e+03 1.51836044e+03 1.63353566e+03 1.63354429e+03 + 1.63354717e+03 1.74404504e+03 1.74405517e+03 3.49059530e+03 + 3.49060042e+03 3.49507543e+03 8.34768016e+03 2.14219992e+04 + 7.85993265e+04] +beta-B1g nocc = 0 + mo_energy = [2.89997543e-01 8.57062515e-01 1.33928890e+00 1.34595633e+00 + 1.92638268e+00 3.44512845e+00 3.45830250e+00 3.94246769e+00 + 5.03058504e+00 5.04449057e+00 5.05148946e+00 7.21102847e+00 + 7.23115324e+00 7.83057182e+00 1.14703644e+01 1.14942437e+01 + 1.15062436e+01 1.39867734e+01 1.40142596e+01 1.44704453e+01 + 1.44910779e+01 1.45049280e+01 1.45118821e+01 1.54666824e+01 + 2.42025819e+01 2.42358895e+01 2.42526195e+01 2.66134367e+01 + 2.66469852e+01 3.06818347e+01 3.29953682e+01 3.30261020e+01 + 3.30467086e+01 3.30570474e+01 5.16321196e+01 5.16666084e+01 + 5.18018156e+01 5.18398177e+01 5.18590406e+01 6.12522587e+01 + 1.21298268e+02 1.21326541e+02 1.23118917e+02 2.44035089e+02 + 2.89908242e+02 2.89927850e+02 4.26235743e+02 4.26254187e+02 + 4.26263415e+02 4.73104416e+02 6.80552951e+02 6.80564601e+02 + 9.05552069e+02 1.23532924e+03 1.23533845e+03 1.23534306e+03 + 1.63354069e+03 1.63354645e+03 1.74405264e+03 3.49059914e+03] +beta-B2g nocc = 0 + mo_energy = [2.89997543e-01 8.57062515e-01 1.33928890e+00 1.34595633e+00 + 1.92638268e+00 3.44512845e+00 3.45830250e+00 3.94246769e+00 + 5.03058504e+00 5.04449057e+00 5.05148946e+00 7.21102847e+00 + 7.23115324e+00 7.83057182e+00 1.14703644e+01 1.14942437e+01 + 1.15062436e+01 1.39867734e+01 1.40142596e+01 1.44704453e+01 + 1.44910779e+01 1.45049280e+01 1.45118821e+01 1.54666824e+01 + 2.42025819e+01 2.42358895e+01 2.42526195e+01 2.66134367e+01 + 2.66469852e+01 3.06818347e+01 3.29953682e+01 3.30261020e+01 + 3.30467086e+01 3.30570474e+01 5.16321196e+01 5.16666084e+01 + 5.18018156e+01 5.18398177e+01 5.18590406e+01 6.12522587e+01 + 1.21298268e+02 1.21326541e+02 1.23118917e+02 2.44035089e+02 + 2.89908242e+02 2.89927850e+02 4.26235743e+02 4.26254187e+02 + 4.26263415e+02 4.73104416e+02 6.80552951e+02 6.80564601e+02 + 9.05552069e+02 1.23532924e+03 1.23533845e+03 1.23534306e+03 + 1.63354069e+03 1.63354645e+03 1.74405264e+03 3.49059914e+03] +beta-B3g nocc = 0 + mo_energy = [2.87330178e-01 8.59351700e-01 1.33350272e+00 1.34345091e+00 + 1.93600770e+00 3.43355033e+00 3.45337450e+00 3.94739332e+00 + 5.02109453e+00 5.03839194e+00 5.04886122e+00 7.19327427e+00 + 7.22363061e+00 7.82081968e+00 1.14540394e+01 1.14837769e+01 + 1.15017389e+01 1.39626653e+01 1.40039611e+01 1.44576354e+01 + 1.44816002e+01 1.44988591e+01 1.45092720e+01 1.54417166e+01 + 2.41798002e+01 2.42212925e+01 2.42463398e+01 2.65841344e+01 + 2.66343972e+01 3.06470716e+01 3.29762661e+01 3.30119896e+01 + 3.30376816e+01 3.30531676e+01 5.16019443e+01 5.16536763e+01 + 5.17759704e+01 5.18231255e+01 5.18518122e+01 6.12153483e+01 + 1.21273513e+02 1.21315940e+02 1.23086072e+02 2.44009085e+02 + 2.89891107e+02 2.89920494e+02 4.26223071e+02 4.26246116e+02 + 4.26259954e+02 4.73085548e+02 6.80542765e+02 6.80560231e+02 + 9.05539490e+02 1.23532291e+03 1.23533442e+03 1.23534133e+03 + 1.63353566e+03 1.63354429e+03 1.74404504e+03 3.49059530e+03] +beta-Au nocc = 0 + mo_energy = [7.16037665e-01 1.98964109e+00 3.06636998e+00 3.07791806e+00 + 4.40064056e+00 7.35640468e+00 7.37716401e+00 8.63975183e+00 + 8.65710350e+00 8.66760706e+00 8.96701168e+00 1.52282905e+01 + 1.52580259e+01 1.78573719e+01 1.97046015e+01 1.97325882e+01 + 1.97494946e+01 3.02916769e+01 3.03281280e+01 3.56565508e+01 + 4.39317333e+01 4.39676299e+01 4.39892718e+01 6.13090278e+01 + 6.13463446e+01 7.22155071e+01 1.51835637e+02 1.70792357e+02 + 1.70820101e+02 3.15809714e+02 4.58668768e+02 4.58685601e+02 + 6.42162066e+02 8.84577701e+02 8.84590321e+02 8.84597897e+02 + 1.22156193e+03 1.22157021e+03 1.30110987e+03 2.72778120e+03] +beta-B1u nocc = 0 + mo_energy = [4.76123823e-02 1.09524634e-01 3.10457141e-01 7.11086436e-01 + 7.18840081e-01 7.88038722e-01 1.81033307e+00 1.98079108e+00 + 1.99516205e+00 3.05777749e+00 3.07309353e+00 3.08082166e+00 + 3.94913673e+00 4.38747551e+00 4.40872281e+00 7.34090637e+00 + 7.36850116e+00 7.38237069e+00 8.39801326e+00 8.62857328e+00 + 8.64927175e+00 8.66322197e+00 8.67024408e+00 8.94705394e+00 + 8.97942597e+00 1.52060973e+01 1.52456161e+01 1.52654856e+01 + 1.76649105e+01 1.78296317e+01 1.78762633e+01 1.96865362e+01 + 1.97199648e+01 1.97424397e+01 1.97537347e+01 3.02644617e+01 + 3.03129172e+01 3.03372701e+01 3.56239521e+01 3.56757643e+01 + 3.70342290e+01 4.39085161e+01 4.39514497e+01 4.39802448e+01 + 4.39946945e+01 6.12811461e+01 6.13307763e+01 6.13556990e+01 + 7.21837329e+01 7.22345257e+01 7.69769743e+01 1.51809640e+02 + 1.51851183e+02 1.55745823e+02 1.70771583e+02 1.70808535e+02 + 1.70827046e+02 3.04587313e+02 3.15790644e+02 3.15821188e+02 + 4.58656152e+02 4.58678585e+02 4.58689812e+02 5.81670376e+02 + 6.42149326e+02 6.42169719e+02 8.84569500e+02 8.84584641e+02 + 8.84594740e+02 8.84599791e+02 1.09860401e+03 1.22155573e+03 + 1.22156676e+03 1.22157228e+03 1.30110220e+03 1.30111447e+03 + 2.09797184e+03 2.72777732e+03 2.72778353e+03 4.15629749e+03] +beta-B2u nocc = 0 + mo_energy = [4.76123823e-02 1.09524634e-01 3.10457141e-01 7.11086436e-01 + 7.18840081e-01 7.88038722e-01 1.81033307e+00 1.98079108e+00 + 1.99516205e+00 3.05777749e+00 3.07309353e+00 3.08082166e+00 + 3.94913673e+00 4.38747551e+00 4.40872281e+00 7.34090637e+00 + 7.36850116e+00 7.38237069e+00 8.39801326e+00 8.62857328e+00 + 8.64927175e+00 8.66322197e+00 8.67024408e+00 8.94705394e+00 + 8.97942597e+00 1.52060973e+01 1.52456161e+01 1.52654856e+01 + 1.76649105e+01 1.78296317e+01 1.78762633e+01 1.96865362e+01 + 1.97199648e+01 1.97424397e+01 1.97537347e+01 3.02644617e+01 + 3.03129172e+01 3.03372701e+01 3.56239521e+01 3.56757643e+01 + 3.70342290e+01 4.39085161e+01 4.39514497e+01 4.39802448e+01 + 4.39946945e+01 6.12811461e+01 6.13307763e+01 6.13556990e+01 + 7.21837329e+01 7.22345257e+01 7.69769743e+01 1.51809640e+02 + 1.51851183e+02 1.55745823e+02 1.70771583e+02 1.70808535e+02 + 1.70827046e+02 3.04587313e+02 3.15790644e+02 3.15821188e+02 + 4.58656152e+02 4.58678585e+02 4.58689812e+02 5.81670376e+02 + 6.42149326e+02 6.42169719e+02 8.84569500e+02 8.84584641e+02 + 8.84594740e+02 8.84599791e+02 1.09860401e+03 1.22155573e+03 + 1.22156676e+03 1.22157228e+03 1.30110220e+03 1.30111447e+03 + 2.09797184e+03 2.72777732e+03 2.72778353e+03 4.15629749e+03] +beta-B3u nocc = 1 HOMO = -0.524110105849797 LUMO = 0.070162438716793 + mo_energy = [-5.24110106e-01 7.01624387e-02 2.68780061e-01 7.16037665e-01 + 7.19372402e-01 7.42803636e-01 1.77420474e+00 1.98964109e+00 + 1.99693214e+00 3.06636998e+00 3.07791806e+00 3.08179101e+00 + 3.93523549e+00 4.40064056e+00 4.41142564e+00 7.35640468e+00 + 7.37716401e+00 7.38410773e+00 8.41037632e+00 8.63975183e+00 + 8.65710350e+00 8.66760706e+00 8.67112409e+00 8.96701168e+00 + 8.98365058e+00 1.52282905e+01 1.52580259e+01 1.52679745e+01 + 1.76974451e+01 1.78573719e+01 1.78834497e+01 1.97046015e+01 + 1.97325882e+01 1.97494946e+01 1.97551493e+01 3.02916769e+01 + 3.03281280e+01 3.03403201e+01 3.56565508e+01 3.56821250e+01 + 3.70797356e+01 4.39317333e+01 4.39676299e+01 4.39892718e+01 + 4.39965031e+01 6.13090278e+01 6.13463446e+01 6.13588194e+01 + 7.22155071e+01 7.22408582e+01 7.70229094e+01 1.51835637e+02 + 1.51856358e+02 1.55785687e+02 1.70792357e+02 1.70820101e+02 + 1.70829361e+02 3.04618423e+02 3.15809714e+02 3.15825018e+02 + 4.58668768e+02 4.58685601e+02 4.58691216e+02 5.81692644e+02 + 6.42162066e+02 6.42172271e+02 8.84577701e+02 8.84590321e+02 + 8.84597897e+02 8.84600422e+02 1.09861869e+03 1.22156193e+03 + 1.22157021e+03 1.22157297e+03 1.30110987e+03 1.30111601e+03 + 2.09798060e+03 2.72778120e+03 2.72778431e+03 4.15630189e+03] +multiplicity = 2.0087482 2S+1 = 3.0058265 +E1 = -103.2535193599152 Ecoul = 28.434547858396527 +cycle= 5 E= -74.8189715015187 delta_E= -8.4e-05 |g|= 0.00237 |ddm|= 0.0121 + CPU time for cycle= 5 117.29 sec, wall time 29.58 sec +diis-norm(errvec)=0.00335787 +diis-c [-2.09035544e-06 -3.57538685e-03 4.03204627e-03 1.42271350e-01 + -6.68323345e-01 1.52559534e+00] +alpha HOMO (B3u) = -0.611154968757336 LUMO (B2u) = 0.0666310517201126 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41814765510067 LUMO = 0.0872611313206469 + mo_energy = [-2.07073836e+01 -1.41814766e+00 8.72611313e-02 2.82939814e-01 + 2.90318135e-01 4.60785888e-01 8.20987585e-01 8.45059315e-01 + 1.33027377e+00 1.34218967e+00 1.34626841e+00 1.51939251e+00 + 1.84171852e+00 1.88758852e+00 3.41563405e+00 3.44405524e+00 + 3.45371598e+00 3.82700295e+00 3.88891026e+00 4.20041044e+00 + 5.01398922e+00 5.03394299e+00 5.04607721e+00 5.05014994e+00 + 7.15445863e+00 7.20110540e+00 7.21682037e+00 7.70906472e+00 + 7.78248862e+00 1.06557307e+01 1.14335135e+01 1.14697146e+01 + 1.14916465e+01 1.14989933e+01 1.39092737e+01 1.39711075e+01 + 1.39918254e+01 1.44463256e+01 1.44732228e+01 1.44926251e+01 + 1.45043443e+01 1.45082639e+01 1.53533844e+01 1.54327156e+01 + 2.41457352e+01 2.41968867e+01 2.42277969e+01 2.42381373e+01 + 2.56886324e+01 2.65291268e+01 2.65993728e+01 2.66228789e+01 + 3.05848570e+01 3.06626503e+01 3.29539054e+01 3.29946995e+01 + 3.30240525e+01 3.30417511e+01 3.30476652e+01 5.15563399e+01 + 5.16237246e+01 5.16461439e+01 5.17386041e+01 5.17957061e+01 + 5.18306253e+01 5.18424160e+01 5.96304285e+01 6.11763932e+01 + 6.12455353e+01 1.21246631e+02 1.21298228e+02 1.21315411e+02 + 1.23064487e+02 1.23118218e+02 1.34908488e+02 2.43998184e+02 + 2.44037740e+02 2.89879895e+02 2.89913056e+02 2.89924124e+02 + 3.01467000e+02 4.26214531e+02 4.26239702e+02 4.26254816e+02 + 4.26259856e+02 4.73080394e+02 4.73107796e+02 6.73304336e+02 + 6.80538854e+02 6.80557624e+02 6.80563885e+02 9.05537213e+02 + 9.05554952e+02 1.23532094e+03 1.23533295e+03 1.23534016e+03 + 1.23534256e+03 1.51835954e+03 1.63353456e+03 1.63354356e+03 + 1.63354657e+03 1.74404413e+03 1.74405464e+03 3.49059500e+03 + 3.49060025e+03 3.49507514e+03 8.34768011e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88417944e-01 8.38700893e-01 1.33717173e+00 1.34524292e+00 + 1.87540680e+00 3.43212225e+00 3.45129040e+00 3.87300361e+00 + 5.02492289e+00 5.04100612e+00 5.04913043e+00 7.18159966e+00 + 7.21288097e+00 7.76354229e+00 1.14533703e+01 1.14824886e+01 + 1.14971549e+01 1.39452939e+01 1.39866396e+01 1.44606966e+01 + 1.44838742e+01 1.44994542e+01 1.45072834e+01 1.54123259e+01 + 2.41738125e+01 2.42148974e+01 2.42355505e+01 2.65700556e+01 + 2.66169978e+01 3.06426884e+01 3.29757161e+01 3.30108213e+01 + 3.30343687e+01 3.30461860e+01 5.15956635e+01 5.16405422e+01 + 5.17698685e+01 5.18160005e+01 5.18394601e+01 6.12272411e+01 + 1.21276739e+02 1.21311116e+02 1.23104813e+02 2.44027836e+02 + 2.89899231e+02 2.89921357e+02 4.26228372e+02 4.26248517e+02 + 4.26258596e+02 4.73100936e+02 6.80549801e+02 6.80562319e+02 + 9.05550512e+02 1.23532755e+03 1.23533715e+03 1.23534196e+03 + 1.63353981e+03 1.63354581e+03 1.74405201e+03 3.49059893e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88417944e-01 8.38700893e-01 1.33717173e+00 1.34524292e+00 + 1.87540680e+00 3.43212225e+00 3.45129040e+00 3.87300361e+00 + 5.02492289e+00 5.04100612e+00 5.04913043e+00 7.18159966e+00 + 7.21288097e+00 7.76354229e+00 1.14533703e+01 1.14824886e+01 + 1.14971549e+01 1.39452939e+01 1.39866396e+01 1.44606966e+01 + 1.44838742e+01 1.44994542e+01 1.45072834e+01 1.54123259e+01 + 2.41738125e+01 2.42148974e+01 2.42355505e+01 2.65700556e+01 + 2.66169978e+01 3.06426884e+01 3.29757161e+01 3.30108213e+01 + 3.30343687e+01 3.30461860e+01 5.15956635e+01 5.16405422e+01 + 5.17698685e+01 5.18160005e+01 5.18394601e+01 6.12272411e+01 + 1.21276739e+02 1.21311116e+02 1.23104813e+02 2.44027836e+02 + 2.89899231e+02 2.89921357e+02 4.26228372e+02 4.26248517e+02 + 4.26258596e+02 4.73100936e+02 6.80549801e+02 6.80562319e+02 + 9.05550512e+02 1.23532755e+03 1.23533715e+03 1.23534196e+03 + 1.63353981e+03 1.63354581e+03 1.74405201e+03 3.49059893e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82939814e-01 8.20987585e-01 1.33027377e+00 1.34218967e+00 + 1.84171852e+00 3.41563405e+00 3.44405524e+00 3.82700295e+00 + 5.01398922e+00 5.03394299e+00 5.04607721e+00 7.15445863e+00 + 7.20110540e+00 7.70906472e+00 1.14335135e+01 1.14697146e+01 + 1.14916465e+01 1.39092737e+01 1.39711075e+01 1.44463256e+01 + 1.44732228e+01 1.44926251e+01 1.45043443e+01 1.53533844e+01 + 2.41457352e+01 2.41968867e+01 2.42277969e+01 2.65291268e+01 + 2.65993728e+01 3.05848570e+01 3.29539054e+01 3.29946995e+01 + 3.30240525e+01 3.30417511e+01 5.15563399e+01 5.16237246e+01 + 5.17386041e+01 5.17957061e+01 5.18306253e+01 6.11763932e+01 + 1.21246631e+02 1.21298228e+02 1.23064487e+02 2.43998184e+02 + 2.89879895e+02 2.89913056e+02 4.26214531e+02 4.26239702e+02 + 4.26254816e+02 4.73080394e+02 6.80538854e+02 6.80557624e+02 + 9.05537213e+02 1.23532094e+03 1.23533295e+03 1.23534016e+03 + 1.63353456e+03 1.63354356e+03 1.74404413e+03 3.49059500e+03] +alpha-Au nocc = 0 + mo_energy = [7.14086951e-01 1.97359886e+00 3.06144025e+00 3.07530145e+00 + 4.36029944e+00 7.33856560e+00 7.36576682e+00 8.63205229e+00 + 8.65183204e+00 8.66384176e+00 8.91052247e+00 1.51968402e+01 + 1.52364407e+01 1.78016522e+01 1.96858937e+01 1.97187725e+01 + 1.97386611e+01 3.02544663e+01 3.03015474e+01 3.56130828e+01 + 4.39044649e+01 4.39466667e+01 4.39721170e+01 6.12763642e+01 + 6.13224762e+01 7.21874726e+01 1.51820698e+02 1.70774930e+02 + 1.70807190e+02 3.15802785e+02 4.58662825e+02 4.58681180e+02 + 6.42159122e+02 8.84574728e+02 8.84587964e+02 8.84595908e+02 + 1.22156040e+03 1.22156907e+03 1.30110874e+03 2.72778085e+03] +alpha-B1u nocc = 1 HOMO = -0.711042898519327 LUMO = 0.0666310517206978 + mo_energy = [-7.11042899e-01 6.66310517e-02 2.53687832e-01 7.03737958e-01 + 7.07509384e-01 7.19456728e-01 1.71107989e+00 1.95577516e+00 + 1.98495398e+00 3.05120338e+00 3.06949539e+00 3.07880684e+00 + 3.85004473e+00 4.32872409e+00 4.38024814e+00 7.31838510e+00 + 7.35439101e+00 7.37262190e+00 8.31117519e+00 8.61934704e+00 + 8.64289534e+00 8.65882442e+00 8.66686142e+00 8.86772932e+00 + 8.93765389e+00 1.51673864e+01 1.52198939e+01 1.52464014e+01 + 1.75956718e+01 1.77529906e+01 1.78354459e+01 1.96646989e+01 + 1.97039359e+01 1.97303593e+01 1.97436524e+01 3.02193549e+01 + 3.02818930e+01 3.03133660e+01 3.55649261e+01 3.56413228e+01 + 3.69888127e+01 4.38771769e+01 4.39276427e+01 4.39615008e+01 + 4.39784948e+01 6.12419179e+01 6.13032373e+01 6.13340372e+01 + 7.21459961e+01 7.22122689e+01 7.69496821e+01 1.51789668e+02 + 1.51839237e+02 1.55731046e+02 1.70750773e+02 1.70793741e+02 + 1.70815265e+02 3.04579792e+02 3.15781443e+02 3.15815625e+02 + 4.58649068e+02 4.58673530e+02 4.58685771e+02 5.81666770e+02 + 6.42145441e+02 6.42167339e+02 8.84566128e+02 8.84582007e+02 + 8.84592598e+02 8.84597895e+02 1.09860239e+03 1.22155390e+03 + 1.22156546e+03 1.22157124e+03 1.30110072e+03 1.30111356e+03 + 2.09797118e+03 2.72777686e+03 2.72778325e+03 4.15629727e+03] +alpha-B2u nocc = 1 HOMO = -0.711042898518652 LUMO = 0.0666310517201126 + mo_energy = [-7.11042899e-01 6.66310517e-02 2.53687832e-01 7.03737958e-01 + 7.07509384e-01 7.19456728e-01 1.71107989e+00 1.95577516e+00 + 1.98495398e+00 3.05120338e+00 3.06949539e+00 3.07880684e+00 + 3.85004473e+00 4.32872409e+00 4.38024814e+00 7.31838510e+00 + 7.35439101e+00 7.37262190e+00 8.31117519e+00 8.61934704e+00 + 8.64289534e+00 8.65882442e+00 8.66686142e+00 8.86772932e+00 + 8.93765389e+00 1.51673864e+01 1.52198939e+01 1.52464014e+01 + 1.75956718e+01 1.77529906e+01 1.78354459e+01 1.96646989e+01 + 1.97039359e+01 1.97303593e+01 1.97436524e+01 3.02193549e+01 + 3.02818930e+01 3.03133660e+01 3.55649261e+01 3.56413228e+01 + 3.69888127e+01 4.38771769e+01 4.39276427e+01 4.39615008e+01 + 4.39784948e+01 6.12419179e+01 6.13032373e+01 6.13340372e+01 + 7.21459961e+01 7.22122689e+01 7.69496821e+01 1.51789668e+02 + 1.51839237e+02 1.55731046e+02 1.70750773e+02 1.70793741e+02 + 1.70815265e+02 3.04579792e+02 3.15781443e+02 3.15815625e+02 + 4.58649068e+02 4.58673530e+02 4.58685771e+02 5.81666770e+02 + 6.42145441e+02 6.42167339e+02 8.84566128e+02 8.84582007e+02 + 8.84592598e+02 8.84597895e+02 1.09860239e+03 1.22155390e+03 + 1.22156546e+03 1.22157124e+03 1.30110072e+03 1.30111356e+03 + 2.09797118e+03 2.72777686e+03 2.72778325e+03 4.15629727e+03] +alpha-B3u nocc = 1 HOMO = -0.611154968757336 LUMO = 0.0694686527697676 + mo_energy = [-6.11154969e-01 6.94686528e-02 2.63970032e-01 7.14086951e-01 + 7.17002920e-01 7.31523714e-01 1.75212127e+00 1.97359886e+00 + 1.98897119e+00 3.06144025e+00 3.07530145e+00 3.07997901e+00 + 3.90761251e+00 4.36029944e+00 4.38719796e+00 7.33856560e+00 + 7.36576682e+00 7.37491194e+00 8.38098516e+00 8.63205229e+00 + 8.65183204e+00 8.66384176e+00 8.66786953e+00 8.91052247e+00 + 8.94715572e+00 1.51968402e+01 1.52364407e+01 1.52497271e+01 + 1.76669622e+01 1.78016522e+01 1.78498782e+01 1.96858937e+01 + 1.97187725e+01 1.97386611e+01 1.97453179e+01 3.02544663e+01 + 3.03015474e+01 3.03173099e+01 3.56130828e+01 3.56506733e+01 + 3.70610364e+01 4.39044649e+01 4.39466667e+01 4.39721170e+01 + 4.39806221e+01 6.12763642e+01 6.13224762e+01 6.13378938e+01 + 7.21874726e+01 7.22205213e+01 7.70105842e+01 1.51820698e+02 + 1.51845405e+02 1.55778597e+02 1.70774930e+02 1.70807190e+02 + 1.70817957e+02 3.04614623e+02 3.15802785e+02 3.15819911e+02 + 4.58662825e+02 4.58681180e+02 4.58687301e+02 5.81690754e+02 + 6.42159122e+02 6.42170079e+02 8.84574728e+02 8.84587964e+02 + 8.84595908e+02 8.84598557e+02 1.09861781e+03 1.22156040e+03 + 1.22156907e+03 1.22157196e+03 1.30110874e+03 1.30111517e+03 + 2.09798024e+03 2.72778085e+03 2.72778405e+03 4.15630177e+03] +beta-Ag nocc = 2 HOMO = -1.07557278542875 LUMO = 0.0927771172514365 + mo_energy = [-2.06291385e+01 -1.07557279e+00 9.27771173e-02 2.87275886e-01 + 2.90926831e-01 4.85483911e-01 8.56572139e-01 8.59203896e-01 + 1.33339506e+00 1.34339369e+00 1.34675171e+00 1.57043883e+00 + 1.92420513e+00 1.93589531e+00 3.43336522e+00 3.45324197e+00 + 3.45982521e+00 3.94074333e+00 3.94745930e+00 4.26731015e+00 + 5.02090050e+00 5.03826317e+00 5.04877002e+00 5.05228757e+00 + 7.19317900e+00 7.22356750e+00 7.23360061e+00 7.82107155e+00 + 7.83433651e+00 1.07179735e+01 1.14539122e+01 1.14836698e+01 + 1.15016380e+01 1.15076467e+01 1.39628255e+01 1.40040763e+01 + 1.40177875e+01 1.44574600e+01 1.44814581e+01 1.44987357e+01 + 1.45091578e+01 1.45126412e+01 1.54421331e+01 1.54756046e+01 + 2.41800134e+01 2.42214145e+01 2.42463974e+01 2.42547490e+01 + 2.57342209e+01 2.65845981e+01 2.66346946e+01 2.66514201e+01 + 3.06476249e+01 3.06940961e+01 3.29764415e+01 3.30120908e+01 + 3.30377200e+01 3.30531643e+01 3.30583236e+01 5.16026311e+01 + 5.16541000e+01 5.16712504e+01 5.17766043e+01 5.18235377e+01 + 5.18520776e+01 5.18616694e+01 5.96582477e+01 6.12159708e+01 + 6.12656516e+01 1.21274244e+02 1.21316385e+02 1.21330421e+02 + 1.23086686e+02 1.23130176e+02 1.34922499e+02 2.44009641e+02 + 2.44044079e+02 2.89891725e+02 2.89920888e+02 2.89930621e+02 + 3.01473455e+02 4.26223717e+02 4.26246580e+02 4.26260307e+02 + 4.26264885e+02 4.73086023e+02 4.73110999e+02 6.73307101e+02 + 6.80543240e+02 6.80560565e+02 6.80566343e+02 9.05539880e+02 + 9.05556523e+02 1.23532336e+03 1.23533478e+03 1.23534163e+03 + 1.23534391e+03 1.51836069e+03 1.63353599e+03 1.63354455e+03 + 1.63354741e+03 1.74404535e+03 1.74405540e+03 3.49059552e+03 + 3.49060060e+03 3.49507563e+03 8.34768031e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89927576e-01 8.56850224e-01 1.33921085e+00 1.34591136e+00 + 1.92635919e+00 3.44497449e+00 3.45818251e+00 3.94273227e+00 + 5.03042731e+00 5.04438387e+00 5.05140746e+00 7.21095260e+00 + 7.23109758e+00 7.83096565e+00 1.14702498e+01 1.14941408e+01 + 1.15061436e+01 1.39869091e+01 1.40143616e+01 1.44702888e+01 + 1.44909465e+01 1.45048101e+01 1.45117699e+01 1.54671067e+01 + 2.42027475e+01 2.42359748e+01 2.42526600e+01 2.66138063e+01 + 2.66472375e+01 3.06822647e+01 3.29955059e+01 3.30261697e+01 + 3.30467231e+01 3.30570333e+01 5.16326553e+01 5.16669635e+01 + 5.18023308e+01 5.18401456e+01 5.18592674e+01 6.12526799e+01 + 1.21298833e+02 1.21326912e+02 1.23119315e+02 2.44035455e+02 + 2.89908730e+02 2.89928187e+02 4.26236289e+02 4.26254587e+02 + 4.26263740e+02 4.73104746e+02 6.80553344e+02 6.80564898e+02 + 9.05552358e+02 1.23532964e+03 1.23533877e+03 1.23534334e+03 + 1.63354099e+03 1.63354670e+03 1.74405288e+03 3.49059933e+03] +beta-B2g nocc = 0 + mo_energy = [2.89927576e-01 8.56850224e-01 1.33921085e+00 1.34591136e+00 + 1.92635919e+00 3.44497449e+00 3.45818251e+00 3.94273227e+00 + 5.03042731e+00 5.04438387e+00 5.05140746e+00 7.21095260e+00 + 7.23109758e+00 7.83096565e+00 1.14702498e+01 1.14941408e+01 + 1.15061436e+01 1.39869091e+01 1.40143616e+01 1.44702888e+01 + 1.44909465e+01 1.45048101e+01 1.45117699e+01 1.54671067e+01 + 2.42027475e+01 2.42359748e+01 2.42526600e+01 2.66138063e+01 + 2.66472375e+01 3.06822647e+01 3.29955059e+01 3.30261697e+01 + 3.30467231e+01 3.30570333e+01 5.16326553e+01 5.16669635e+01 + 5.18023308e+01 5.18401456e+01 5.18592674e+01 6.12526799e+01 + 1.21298833e+02 1.21326912e+02 1.23119315e+02 2.44035455e+02 + 2.89908730e+02 2.89928187e+02 4.26236289e+02 4.26254587e+02 + 4.26263740e+02 4.73104746e+02 6.80553344e+02 6.80564898e+02 + 9.05552358e+02 1.23532964e+03 1.23533877e+03 1.23534334e+03 + 1.63354099e+03 1.63354670e+03 1.74405288e+03 3.49059933e+03] +beta-B3g nocc = 0 + mo_energy = [2.87275886e-01 8.59203896e-01 1.33339506e+00 1.34339369e+00 + 1.93589531e+00 3.43336522e+00 3.45324197e+00 3.94745930e+00 + 5.02090050e+00 5.03826317e+00 5.04877002e+00 7.19317900e+00 + 7.22356750e+00 7.82107155e+00 1.14539122e+01 1.14836698e+01 + 1.15016380e+01 1.39628255e+01 1.40040763e+01 1.44574600e+01 + 1.44814581e+01 1.44987357e+01 1.45091578e+01 1.54421331e+01 + 2.41800134e+01 2.42214145e+01 2.42463974e+01 2.65845981e+01 + 2.66346946e+01 3.06476249e+01 3.29764415e+01 3.30120908e+01 + 3.30377200e+01 3.30531643e+01 5.16026311e+01 5.16541000e+01 + 5.17766043e+01 5.18235377e+01 5.18520776e+01 6.12159708e+01 + 1.21274244e+02 1.21316385e+02 1.23086686e+02 2.44009641e+02 + 2.89891725e+02 2.89920888e+02 4.26223717e+02 4.26246580e+02 + 4.26260307e+02 4.73086023e+02 6.80543240e+02 6.80560565e+02 + 9.05539880e+02 1.23532336e+03 1.23533478e+03 1.23534163e+03 + 1.63353599e+03 1.63354455e+03 1.74404535e+03 3.49059552e+03] +beta-Au nocc = 0 + mo_energy = [7.15970016e-01 1.98948094e+00 3.06623460e+00 3.07782947e+00 + 4.40057967e+00 7.35626322e+00 7.37704863e+00 8.63957684e+00 + 8.65697229e+00 8.66750024e+00 8.96718135e+00 1.52283486e+01 + 1.52580459e+01 1.78577421e+01 1.97045828e+01 1.97325441e+01 + 1.97494301e+01 3.02920293e+01 3.03283480e+01 3.56570305e+01 + 4.39321135e+01 4.39678694e+01 4.39894205e+01 6.13095979e+01 + 6.13467090e+01 7.22160129e+01 1.51836113e+02 1.70792960e+02 + 1.70820504e+02 3.15810137e+02 4.58669255e+02 4.58685954e+02 + 6.42162428e+02 8.84578184e+02 8.84590700e+02 8.84598213e+02 + 1.22156229e+03 1.22157050e+03 1.30111016e+03 2.72778143e+03] +beta-B1u nocc = 0 + mo_energy = [4.75773396e-02 1.09540617e-01 3.10525185e-01 7.11001791e-01 + 7.18782346e-01 7.88110707e-01 1.81040546e+00 1.98061629e+00 + 1.99501236e+00 3.05760612e+00 3.07298563e+00 3.08074450e+00 + 3.94925495e+00 4.38737460e+00 4.40869323e+00 7.34074189e+00 + 7.36837557e+00 7.38226097e+00 8.39825436e+00 8.62836776e+00 + 8.64912132e+00 8.66310516e+00 8.67014314e+00 8.94720122e+00 + 8.97961351e+00 1.52061774e+01 1.52456532e+01 1.52654944e+01 + 1.76653243e+01 1.78300556e+01 1.78765917e+01 1.96865284e+01 + 1.97199336e+01 1.97423842e+01 1.97536646e+01 3.02649045e+01 + 3.03131940e+01 3.03374550e+01 3.56245714e+01 3.56761582e+01 + 3.70347563e+01 4.39089806e+01 4.39517542e+01 4.39804320e+01 + 4.39948198e+01 6.12818630e+01 6.13312278e+01 6.13560102e+01 + 7.21844243e+01 7.22349165e+01 7.69775428e+01 1.51810295e+02 + 1.51851550e+02 1.55746365e+02 1.70772334e+02 1.70809022e+02 + 1.70827398e+02 3.04587796e+02 3.15791211e+02 3.15821523e+02 + 4.58656739e+02 4.58678994e+02 4.58690131e+02 5.81670788e+02 + 6.42149790e+02 6.42170019e+02 8.84570051e+02 8.84585067e+02 + 8.84595082e+02 8.84600091e+02 1.09860434e+03 1.22155614e+03 + 1.22156708e+03 1.22157255e+03 1.30110256e+03 1.30111473e+03 + 2.09797211e+03 2.72777758e+03 2.72778374e+03 4.15629770e+03] +beta-B2u nocc = 0 + mo_energy = [4.75773396e-02 1.09540617e-01 3.10525185e-01 7.11001791e-01 + 7.18782346e-01 7.88110707e-01 1.81040546e+00 1.98061629e+00 + 1.99501236e+00 3.05760612e+00 3.07298563e+00 3.08074450e+00 + 3.94925495e+00 4.38737460e+00 4.40869323e+00 7.34074189e+00 + 7.36837557e+00 7.38226097e+00 8.39825436e+00 8.62836776e+00 + 8.64912132e+00 8.66310516e+00 8.67014314e+00 8.94720122e+00 + 8.97961351e+00 1.52061774e+01 1.52456532e+01 1.52654944e+01 + 1.76653243e+01 1.78300556e+01 1.78765917e+01 1.96865284e+01 + 1.97199336e+01 1.97423842e+01 1.97536646e+01 3.02649045e+01 + 3.03131940e+01 3.03374550e+01 3.56245714e+01 3.56761582e+01 + 3.70347563e+01 4.39089806e+01 4.39517542e+01 4.39804320e+01 + 4.39948198e+01 6.12818630e+01 6.13312278e+01 6.13560102e+01 + 7.21844243e+01 7.22349165e+01 7.69775428e+01 1.51810295e+02 + 1.51851550e+02 1.55746365e+02 1.70772334e+02 1.70809022e+02 + 1.70827398e+02 3.04587796e+02 3.15791211e+02 3.15821523e+02 + 4.58656739e+02 4.58678994e+02 4.58690131e+02 5.81670788e+02 + 6.42149790e+02 6.42170019e+02 8.84570051e+02 8.84585067e+02 + 8.84595082e+02 8.84600091e+02 1.09860434e+03 1.22155614e+03 + 1.22156708e+03 1.22157255e+03 1.30110256e+03 1.30111473e+03 + 2.09797211e+03 2.72777758e+03 2.72778374e+03 4.15629770e+03] +beta-B3u nocc = 1 HOMO = -0.522021181786603 LUMO = 0.0702019941524751 + mo_energy = [-5.22021182e-01 7.02019942e-02 2.68960576e-01 7.15970016e-01 + 7.19330297e-01 7.43173505e-01 1.77471480e+00 1.98948094e+00 + 1.99678609e+00 3.06623460e+00 3.07782947e+00 3.08171765e+00 + 3.93574991e+00 4.40057967e+00 4.41140746e+00 7.35626322e+00 + 7.37704863e+00 7.38399982e+00 8.41083393e+00 8.63957684e+00 + 8.65697229e+00 8.66750024e+00 8.67102509e+00 8.96718135e+00 + 8.98384478e+00 1.52283486e+01 1.52580459e+01 1.52679795e+01 + 1.76978563e+01 1.78577421e+01 1.78837598e+01 1.97045828e+01 + 1.97325441e+01 1.97494301e+01 1.97550772e+01 3.02920293e+01 + 3.03283480e+01 3.03404931e+01 3.56570305e+01 3.56824901e+01 + 3.70800743e+01 4.39321135e+01 4.39678694e+01 4.39894205e+01 + 4.39966206e+01 6.13095979e+01 6.13467090e+01 6.13591127e+01 + 7.22160129e+01 7.22412100e+01 7.70232072e+01 1.51836113e+02 + 1.51856688e+02 1.55785955e+02 1.70792960e+02 1.70820504e+02 + 1.70829697e+02 3.04618675e+02 3.15810137e+02 3.15825323e+02 + 4.58669255e+02 4.58685954e+02 4.58691523e+02 5.81692880e+02 + 6.42162428e+02 6.42172550e+02 8.84578184e+02 8.84590700e+02 + 8.84598213e+02 8.84600717e+02 1.09861890e+03 1.22156229e+03 + 1.22157050e+03 1.22157323e+03 1.30111016e+03 1.30111625e+03 + 2.09798079e+03 2.72778143e+03 2.72778451e+03 4.15630205e+03] +multiplicity = 2.0092523 2S+1 = 3.0061619 +E1 = -103.25201587770587 Ecoul = 28.433036750945263 +cycle= 6 E= -74.8189791267606 delta_E= -7.63e-06 |g|= 0.000438 |ddm|= 0.00503 + CPU time for cycle= 6 118.91 sec, wall time 29.92 sec +diis-norm(errvec)=0.000619472 +diis-c [-1.21719514e-07 6.46631608e-04 1.21660681e-05 -3.61769057e-02 + 1.88283794e-01 -5.86391410e-01 1.43362572e+00] +alpha HOMO (B3u) = -0.611558436227305 LUMO (B2u) = 0.0666303039889963 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41829934608086 LUMO = 0.0872636434636658 + mo_energy = [-2.07075141e+01 -1.41829935e+00 8.72636435e-02 2.82936957e-01 + 2.90328596e-01 4.60782546e-01 8.20977989e-01 8.45079361e-01 + 1.33026780e+00 1.34218982e+00 1.34626994e+00 1.51935815e+00 + 1.84169527e+00 1.88754298e+00 3.41561902e+00 3.44404198e+00 + 3.45370095e+00 3.82696411e+00 3.88879868e+00 4.20034234e+00 + 5.01397558e+00 5.03392981e+00 5.04606224e+00 5.05013399e+00 + 7.15442944e+00 7.20106211e+00 7.21676899e+00 7.70901013e+00 + 7.78235396e+00 1.06556354e+01 1.14334865e+01 1.14696798e+01 + 1.14916034e+01 1.14989466e+01 1.39092243e+01 1.39710316e+01 + 1.39917374e+01 1.44463023e+01 1.44731948e+01 1.44925910e+01 + 1.45043052e+01 1.45082229e+01 1.53533080e+01 1.54325717e+01 + 2.41456828e+01 2.41968199e+01 2.42277174e+01 2.42380529e+01 + 2.56885210e+01 2.65290510e+01 2.65992683e+01 2.66227623e+01 + 3.05847576e+01 3.06625039e+01 3.29538566e+01 3.29946416e+01 + 3.30239848e+01 3.30416761e+01 3.30475876e+01 5.15562337e+01 + 5.16235968e+01 5.16460074e+01 5.17385123e+01 5.17956005e+01 + 5.18305083e+01 5.18422948e+01 5.96303133e+01 6.11762778e+01 + 6.12453923e+01 1.21246501e+02 1.21298088e+02 1.21315267e+02 + 1.23064367e+02 1.23118087e+02 1.34908380e+02 2.43998073e+02 + 2.44037624e+02 2.89879772e+02 2.89912931e+02 2.89923998e+02 + 3.01466911e+02 4.26214402e+02 4.26239574e+02 4.26254688e+02 + 4.26259727e+02 4.73080298e+02 4.73107699e+02 6.73304271e+02 + 6.80538758e+02 6.80557528e+02 6.80563789e+02 9.05537138e+02 + 9.05554877e+02 1.23532085e+03 1.23533286e+03 1.23534007e+03 + 1.23534247e+03 1.51835950e+03 1.63353450e+03 1.63354350e+03 + 1.63354651e+03 1.74404408e+03 1.74405459e+03 3.49059497e+03 + 3.49060022e+03 3.49507512e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88426101e-01 8.38716448e-01 1.33716967e+00 1.34524415e+00 + 1.87537075e+00 3.43210946e+00 3.45127594e+00 3.87291609e+00 + 5.02491002e+00 5.04099210e+00 5.04911474e+00 7.18156400e+00 + 7.21283179e+00 7.76343205e+00 1.14533400e+01 1.14824493e+01 + 1.14971091e+01 1.39452308e+01 1.39865548e+01 1.44606714e+01 + 1.44838431e+01 1.44994172e+01 1.45072429e+01 1.54122024e+01 + 2.41737532e+01 2.42148236e+01 2.42354673e+01 2.65699644e+01 + 2.66168844e+01 3.06425563e+01 3.29756631e+01 3.30107584e+01 + 3.30342969e+01 3.30461090e+01 5.15955456e+01 5.16404080e+01 + 5.17697698e+01 5.18158886e+01 5.18393399e+01 6.12271070e+01 + 1.21276604e+02 1.21310973e+02 1.23104685e+02 2.44027722e+02 + 2.89899107e+02 2.89921231e+02 4.26228244e+02 4.26248389e+02 + 4.26258467e+02 4.73100839e+02 6.80549705e+02 6.80562224e+02 + 9.05550438e+02 1.23532745e+03 1.23533706e+03 1.23534187e+03 + 1.63353975e+03 1.63354576e+03 1.74405196e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88426101e-01 8.38716448e-01 1.33716967e+00 1.34524415e+00 + 1.87537075e+00 3.43210946e+00 3.45127594e+00 3.87291609e+00 + 5.02491002e+00 5.04099210e+00 5.04911474e+00 7.18156400e+00 + 7.21283179e+00 7.76343205e+00 1.14533400e+01 1.14824493e+01 + 1.14971091e+01 1.39452308e+01 1.39865548e+01 1.44606714e+01 + 1.44838431e+01 1.44994172e+01 1.45072429e+01 1.54122024e+01 + 2.41737532e+01 2.42148236e+01 2.42354673e+01 2.65699644e+01 + 2.66168844e+01 3.06425563e+01 3.29756631e+01 3.30107584e+01 + 3.30342969e+01 3.30461090e+01 5.15955456e+01 5.16404080e+01 + 5.17697698e+01 5.18158886e+01 5.18393399e+01 6.12271070e+01 + 1.21276604e+02 1.21310973e+02 1.23104685e+02 2.44027722e+02 + 2.89899107e+02 2.89921231e+02 4.26228244e+02 4.26248389e+02 + 4.26258467e+02 4.73100839e+02 6.80549705e+02 6.80562224e+02 + 9.05550438e+02 1.23532745e+03 1.23533706e+03 1.23534187e+03 + 1.63353975e+03 1.63354576e+03 1.74405196e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82936957e-01 8.20977989e-01 1.33026780e+00 1.34218982e+00 + 1.84169527e+00 3.41561902e+00 3.44404198e+00 3.82696411e+00 + 5.01397558e+00 5.03392981e+00 5.04606224e+00 7.15442944e+00 + 7.20106211e+00 7.70901013e+00 1.14334865e+01 1.14696798e+01 + 1.14916034e+01 1.39092243e+01 1.39710316e+01 1.44463023e+01 + 1.44731948e+01 1.44925910e+01 1.45043052e+01 1.53533080e+01 + 2.41456828e+01 2.41968199e+01 2.42277174e+01 2.65290510e+01 + 2.65992683e+01 3.05847576e+01 3.29538566e+01 3.29946416e+01 + 3.30239848e+01 3.30416761e+01 5.15562337e+01 5.16235968e+01 + 5.17385123e+01 5.17956005e+01 5.18305083e+01 6.11762778e+01 + 1.21246501e+02 1.21298088e+02 1.23064367e+02 2.43998073e+02 + 2.89879772e+02 2.89912931e+02 4.26214402e+02 4.26239574e+02 + 4.26254688e+02 4.73080298e+02 6.80538758e+02 6.80557528e+02 + 9.05537138e+02 1.23532085e+03 1.23533286e+03 1.23534007e+03 + 1.63353450e+03 1.63354350e+03 1.74404408e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14088964e-01 1.97359363e+00 3.06143168e+00 3.07529391e+00 + 4.36026175e+00 7.33854007e+00 7.36573343e+00 8.63203350e+00 + 8.65180946e+00 8.66381528e+00 8.91044944e+00 1.51967889e+01 + 1.52363729e+01 1.78015521e+01 1.96858535e+01 1.97187220e+01 + 1.97386019e+01 3.02543836e+01 3.03014465e+01 3.56129621e+01 + 4.39043865e+01 4.39465764e+01 4.39720178e+01 6.12762493e+01 + 6.13223479e+01 7.21873404e+01 1.51820567e+02 1.70774793e+02 + 1.70807049e+02 3.15802669e+02 4.58662706e+02 4.58681061e+02 + 6.42159029e+02 8.84574616e+02 8.84587853e+02 8.84595797e+02 + 1.22156032e+03 1.22156899e+03 1.30110868e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711089458802935 LUMO = 0.0666303039890547 + mo_energy = [-7.11089459e-01 6.66303040e-02 2.53684668e-01 7.03727644e-01 + 7.07504932e-01 7.19463991e-01 1.71105922e+00 1.95576228e+00 + 1.98495089e+00 3.05119240e+00 3.06948774e+00 3.07879913e+00 + 3.85000298e+00 4.32869565e+00 4.38020058e+00 7.31836196e+00 + 7.35436157e+00 7.37258563e+00 8.31110969e+00 8.61932905e+00 + 8.64287487e+00 8.65879972e+00 8.66683376e+00 8.86768057e+00 + 8.93756135e+00 1.51673433e+01 1.52198338e+01 1.52463285e+01 + 1.75955866e+01 1.77529176e+01 1.78353229e+01 1.96646629e+01 + 1.97038906e+01 1.97303040e+01 1.97435908e+01 3.02192826e+01 + 3.02818003e+01 3.03132597e+01 3.55648265e+01 3.56411879e+01 + 3.69887067e+01 4.38771041e+01 4.39275583e+01 4.39614055e+01 + 4.39783931e+01 6.12418111e+01 6.13031149e+01 6.13339050e+01 + 7.21458760e+01 7.22121283e+01 7.69495693e+01 1.51789542e+02 + 1.51839103e+02 1.55730936e+02 1.70750639e+02 1.70793602e+02 + 1.70815123e+02 3.04579693e+02 3.15781328e+02 3.15815509e+02 + 4.58648949e+02 4.58673411e+02 4.58685652e+02 5.81666686e+02 + 6.42145347e+02 6.42167246e+02 8.84566014e+02 8.84581895e+02 + 8.84592487e+02 8.84597784e+02 1.09860232e+03 1.22155382e+03 + 1.22156538e+03 1.22157116e+03 1.30110065e+03 1.30111349e+03 + 2.09797114e+03 2.72777682e+03 2.72778321e+03 4.15629725e+03] +alpha-B2u nocc = 1 HOMO = -0.711089458802231 LUMO = 0.0666303039889963 + mo_energy = [-7.11089459e-01 6.66303040e-02 2.53684668e-01 7.03727644e-01 + 7.07504932e-01 7.19463991e-01 1.71105922e+00 1.95576228e+00 + 1.98495089e+00 3.05119240e+00 3.06948774e+00 3.07879913e+00 + 3.85000298e+00 4.32869565e+00 4.38020058e+00 7.31836196e+00 + 7.35436157e+00 7.37258563e+00 8.31110969e+00 8.61932905e+00 + 8.64287487e+00 8.65879972e+00 8.66683376e+00 8.86768057e+00 + 8.93756135e+00 1.51673433e+01 1.52198338e+01 1.52463285e+01 + 1.75955866e+01 1.77529176e+01 1.78353229e+01 1.96646629e+01 + 1.97038906e+01 1.97303040e+01 1.97435908e+01 3.02192826e+01 + 3.02818003e+01 3.03132597e+01 3.55648265e+01 3.56411879e+01 + 3.69887067e+01 4.38771041e+01 4.39275583e+01 4.39614055e+01 + 4.39783931e+01 6.12418111e+01 6.13031149e+01 6.13339050e+01 + 7.21458760e+01 7.22121283e+01 7.69495693e+01 1.51789542e+02 + 1.51839103e+02 1.55730936e+02 1.70750639e+02 1.70793602e+02 + 1.70815123e+02 3.04579693e+02 3.15781328e+02 3.15815509e+02 + 4.58648949e+02 4.58673411e+02 4.58685652e+02 5.81666686e+02 + 6.42145347e+02 6.42167246e+02 8.84566014e+02 8.84581895e+02 + 8.84592487e+02 8.84597784e+02 1.09860232e+03 1.22155382e+03 + 1.22156538e+03 1.22157116e+03 1.30110065e+03 1.30111349e+03 + 2.09797114e+03 2.72777682e+03 2.72778321e+03 4.15629725e+03] +alpha-B3u nocc = 1 HOMO = -0.611558436227305 LUMO = 0.0694652301465211 + mo_energy = [-6.11558436e-01 6.94652301e-02 2.63945140e-01 7.14088964e-01 + 7.16991634e-01 7.31475477e-01 1.75201466e+00 1.97359363e+00 + 1.98896799e+00 3.06143168e+00 3.07529391e+00 3.07997121e+00 + 3.90747873e+00 4.36026175e+00 4.38714574e+00 7.33854007e+00 + 7.36573343e+00 7.37487463e+00 8.38083980e+00 8.63203350e+00 + 8.65180946e+00 8.66381528e+00 8.66784146e+00 8.91044944e+00 + 8.94705493e+00 1.51967889e+01 1.52363729e+01 1.52496524e+01 + 1.76668228e+01 1.78015521e+01 1.78497414e+01 1.96858535e+01 + 1.97187220e+01 1.97386019e+01 1.97452555e+01 3.02543836e+01 + 3.03014465e+01 3.03172017e+01 3.56129621e+01 3.56505334e+01 + 3.70608913e+01 4.39043865e+01 4.39465764e+01 4.39720178e+01 + 4.39805196e+01 6.12762493e+01 6.13223479e+01 6.13377603e+01 + 7.21873404e+01 7.22203777e+01 7.70104513e+01 1.51820567e+02 + 1.51845270e+02 1.55778479e+02 1.70774793e+02 1.70807049e+02 + 1.70817814e+02 3.04614521e+02 3.15802669e+02 3.15819795e+02 + 4.58662706e+02 4.58681061e+02 4.58687183e+02 5.81690671e+02 + 6.42159029e+02 6.42169987e+02 8.84574616e+02 8.84587853e+02 + 8.84595797e+02 8.84598446e+02 1.09861775e+03 1.22156032e+03 + 1.22156899e+03 1.22157188e+03 1.30110868e+03 1.30111510e+03 + 2.09798020e+03 2.72778082e+03 2.72778401e+03 4.15630175e+03] +beta-Ag nocc = 2 HOMO = -1.07557361289946 LUMO = 0.0927624462155681 + mo_energy = [-2.06292385e+01 -1.07557361e+00 9.27624462e-02 2.87271474e-01 + 2.90905042e-01 4.85457717e-01 8.56524485e-01 8.59188793e-01 + 1.33338792e+00 1.34337748e+00 1.34673258e+00 1.57041514e+00 + 1.92419111e+00 1.93586839e+00 3.43334741e+00 3.45320954e+00 + 3.45978886e+00 3.94075668e+00 3.94742069e+00 4.26727407e+00 + 5.02088572e+00 5.03823909e+00 5.04873978e+00 5.05225518e+00 + 7.19314846e+00 7.22353010e+00 7.23356170e+00 7.82101722e+00 + 7.83433464e+00 1.07179178e+01 1.14538842e+01 1.14836327e+01 + 1.15015942e+01 1.15076004e+01 1.39627761e+01 1.40040314e+01 + 1.40177436e+01 1.44574360e+01 1.44814262e+01 1.44986967e+01 + 1.45091139e+01 1.45125955e+01 1.54420591e+01 1.54755734e+01 + 2.41799606e+01 2.42213601e+01 2.42463401e+01 2.42546903e+01 + 2.57341375e+01 2.65845216e+01 2.66346313e+01 2.66513600e+01 + 3.06475305e+01 3.06940338e+01 3.29763921e+01 3.30120379e+01 + 3.30376625e+01 3.30531031e+01 3.30582610e+01 5.16025240e+01 + 5.16540100e+01 5.16711649e+01 5.17765109e+01 5.18234522e+01 + 5.18519954e+01 5.18615882e+01 5.96581436e+01 6.12158598e+01 + 6.12655640e+01 1.21274115e+02 1.21316271e+02 1.21330312e+02 + 1.23086567e+02 1.23130074e+02 1.34922392e+02 2.44009527e+02 + 2.44043975e+02 2.89891602e+02 2.89920774e+02 2.89930510e+02 + 3.01473361e+02 4.26223589e+02 4.26246458e+02 4.26260189e+02 + 4.26264768e+02 4.73085924e+02 4.73110905e+02 6.73307030e+02 + 6.80543142e+02 6.80560471e+02 6.80566251e+02 9.05539800e+02 + 9.05556447e+02 1.23532326e+03 1.23533469e+03 1.23534154e+03 + 1.23534383e+03 1.51836064e+03 1.63353593e+03 1.63354449e+03 + 1.63354735e+03 1.74404529e+03 1.74405534e+03 3.49059549e+03 + 3.49060057e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89909317e-01 8.56805303e-01 1.33919842e+00 1.34589295e+00 + 1.92633545e+00 3.44494781e+00 3.45814707e+00 3.94272767e+00 + 5.03040756e+00 5.04435625e+00 5.05137561e+00 7.21091780e+00 + 7.23105899e+00 7.83095038e+00 1.14702171e+01 1.14940999e+01 + 1.15060980e+01 1.39868626e+01 1.40143174e+01 1.44702609e+01 + 1.44909109e+01 1.45047683e+01 1.45117247e+01 1.54670655e+01 + 2.42026943e+01 2.42359189e+01 2.42526016e+01 2.66137382e+01 + 2.66471766e+01 3.06821954e+01 3.29954551e+01 3.30261145e+01 + 3.30466635e+01 3.30569710e+01 5.16325587e+01 5.16668769e+01 + 5.18022421e+01 5.18400621e+01 5.18591859e+01 6.12525869e+01 + 1.21298713e+02 1.21326802e+02 1.23119209e+02 2.44035349e+02 + 2.89908612e+02 2.89928075e+02 4.26236164e+02 4.26254467e+02 + 4.26263623e+02 4.73104651e+02 6.80553248e+02 6.80564806e+02 + 9.05552281e+02 1.23532955e+03 1.23533868e+03 1.23534325e+03 + 1.63354092e+03 1.63354664e+03 1.74405283e+03 3.49059930e+03] +beta-B2g nocc = 0 + mo_energy = [2.89909317e-01 8.56805303e-01 1.33919842e+00 1.34589295e+00 + 1.92633545e+00 3.44494781e+00 3.45814707e+00 3.94272767e+00 + 5.03040756e+00 5.04435625e+00 5.05137561e+00 7.21091780e+00 + 7.23105899e+00 7.83095038e+00 1.14702171e+01 1.14940999e+01 + 1.15060980e+01 1.39868626e+01 1.40143174e+01 1.44702609e+01 + 1.44909109e+01 1.45047683e+01 1.45117247e+01 1.54670655e+01 + 2.42026943e+01 2.42359189e+01 2.42526016e+01 2.66137382e+01 + 2.66471766e+01 3.06821954e+01 3.29954551e+01 3.30261145e+01 + 3.30466635e+01 3.30569710e+01 5.16325587e+01 5.16668769e+01 + 5.18022421e+01 5.18400621e+01 5.18591859e+01 6.12525869e+01 + 1.21298713e+02 1.21326802e+02 1.23119209e+02 2.44035349e+02 + 2.89908612e+02 2.89928075e+02 4.26236164e+02 4.26254467e+02 + 4.26263623e+02 4.73104651e+02 6.80553248e+02 6.80564806e+02 + 9.05552281e+02 1.23532955e+03 1.23533868e+03 1.23534325e+03 + 1.63354092e+03 1.63354664e+03 1.74405283e+03 3.49059930e+03] +beta-B3g nocc = 0 + mo_energy = [2.87271474e-01 8.59188793e-01 1.33338792e+00 1.34337748e+00 + 1.93586839e+00 3.43334741e+00 3.45320954e+00 3.94742069e+00 + 5.02088572e+00 5.03823909e+00 5.04873978e+00 7.19314846e+00 + 7.22353010e+00 7.82101722e+00 1.14538842e+01 1.14836327e+01 + 1.15015942e+01 1.39627761e+01 1.40040314e+01 1.44574360e+01 + 1.44814262e+01 1.44986967e+01 1.45091139e+01 1.54420591e+01 + 2.41799606e+01 2.42213601e+01 2.42463401e+01 2.65845216e+01 + 2.66346313e+01 3.06475305e+01 3.29763921e+01 3.30120379e+01 + 3.30376625e+01 3.30531031e+01 5.16025240e+01 5.16540100e+01 + 5.17765109e+01 5.18234522e+01 5.18519954e+01 6.12158598e+01 + 1.21274115e+02 1.21316271e+02 1.23086567e+02 2.44009527e+02 + 2.89891602e+02 2.89920774e+02 4.26223589e+02 4.26246458e+02 + 4.26260189e+02 4.73085924e+02 6.80543142e+02 6.80560471e+02 + 9.05539800e+02 1.23532326e+03 1.23533469e+03 1.23534154e+03 + 1.63353593e+03 1.63354449e+03 1.74404529e+03 3.49059549e+03] +beta-Au nocc = 0 + mo_energy = [7.15955922e-01 1.98944966e+00 3.06621623e+00 3.07780296e+00 + 4.40054645e+00 7.35623230e+00 7.37700905e+00 8.63955333e+00 + 8.65694070e+00 8.66746311e+00 8.96714398e+00 1.52283040e+01 + 1.52579979e+01 1.78576863e+01 1.97045433e+01 1.97324978e+01 + 1.97493786e+01 3.02919604e+01 3.03282826e+01 3.56569485e+01 + 4.39320411e+01 4.39677973e+01 4.39893474e+01 6.13094973e+01 + 6.13466168e+01 7.22159082e+01 1.51835998e+02 1.70792833e+02 + 1.70820386e+02 3.15810027e+02 4.58669139e+02 4.58685843e+02 + 6.42162335e+02 8.84578072e+02 8.84590592e+02 8.84598106e+02 + 1.22156221e+03 1.22157042e+03 1.30111010e+03 2.72778139e+03] +beta-B1u nocc = 0 + mo_energy = [4.75627688e-02 1.09515338e-01 3.10509514e-01 7.10995774e-01 + 7.18764467e-01 7.88088982e-01 1.81037583e+00 1.98059913e+00 + 1.99497427e+00 3.05759372e+00 3.07296253e+00 3.08071594e+00 + 3.94921272e+00 4.38734418e+00 4.40866092e+00 7.34071707e+00 + 7.36833966e+00 7.38221915e+00 8.39819831e+00 8.62834878e+00 + 8.64909354e+00 8.66307040e+00 8.67010454e+00 8.94715307e+00 + 8.97958335e+00 1.52061340e+01 1.52456068e+01 1.52654453e+01 + 1.76652484e+01 1.78299828e+01 1.78765458e+01 1.96864918e+01 + 1.97198906e+01 1.97423350e+01 1.97536116e+01 3.02648314e+01 + 3.03131275e+01 3.03373900e+01 3.56244725e+01 3.56760848e+01 + 3.70346600e+01 4.39089067e+01 4.39516823e+01 4.39803594e+01 + 4.39947462e+01 6.12817546e+01 6.13311323e+01 6.13559198e+01 + 7.21843061e+01 7.22348189e+01 7.69774324e+01 1.51810171e+02 + 1.51851440e+02 1.55746252e+02 1.70772200e+02 1.70808900e+02 + 1.70827282e+02 3.04587692e+02 3.15791095e+02 3.15821416e+02 + 4.58656620e+02 4.58678881e+02 4.58690021e+02 5.81670699e+02 + 6.42149694e+02 6.42169928e+02 8.84569937e+02 8.84584957e+02 + 8.84594975e+02 8.84599985e+02 1.09860428e+03 1.22155606e+03 + 1.22156700e+03 1.22157247e+03 1.30110249e+03 1.30111466e+03 + 2.09797206e+03 2.72777754e+03 2.72778370e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75627688e-02 1.09515338e-01 3.10509514e-01 7.10995774e-01 + 7.18764467e-01 7.88088982e-01 1.81037583e+00 1.98059913e+00 + 1.99497427e+00 3.05759372e+00 3.07296253e+00 3.08071594e+00 + 3.94921272e+00 4.38734418e+00 4.40866092e+00 7.34071707e+00 + 7.36833966e+00 7.38221915e+00 8.39819831e+00 8.62834878e+00 + 8.64909354e+00 8.66307040e+00 8.67010454e+00 8.94715307e+00 + 8.97958335e+00 1.52061340e+01 1.52456068e+01 1.52654453e+01 + 1.76652484e+01 1.78299828e+01 1.78765458e+01 1.96864918e+01 + 1.97198906e+01 1.97423350e+01 1.97536116e+01 3.02648314e+01 + 3.03131275e+01 3.03373900e+01 3.56244725e+01 3.56760848e+01 + 3.70346600e+01 4.39089067e+01 4.39516823e+01 4.39803594e+01 + 4.39947462e+01 6.12817546e+01 6.13311323e+01 6.13559198e+01 + 7.21843061e+01 7.22348189e+01 7.69774324e+01 1.51810171e+02 + 1.51851440e+02 1.55746252e+02 1.70772200e+02 1.70808900e+02 + 1.70827282e+02 3.04587692e+02 3.15791095e+02 3.15821416e+02 + 4.58656620e+02 4.58678881e+02 4.58690021e+02 5.81670699e+02 + 6.42149694e+02 6.42169928e+02 8.84569937e+02 8.84584957e+02 + 8.84594975e+02 8.84599985e+02 1.09860428e+03 1.22155606e+03 + 1.22156700e+03 1.22157247e+03 1.30110249e+03 1.30111466e+03 + 2.09797206e+03 2.72777754e+03 2.72778370e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521726657740494 LUMO = 0.0702054785396578 + mo_energy = [-5.21726658e-01 7.02054785e-02 2.68979264e-01 7.15955922e-01 + 7.19314829e-01 7.43208454e-01 1.77476016e+00 1.98944966e+00 + 1.99674664e+00 3.06621623e+00 3.07780296e+00 3.08168839e+00 + 3.93577712e+00 4.40054645e+00 4.41137631e+00 7.35623230e+00 + 7.37700905e+00 7.38395726e+00 8.41083219e+00 8.63955333e+00 + 8.65694070e+00 8.66746311e+00 8.67098599e+00 8.96714398e+00 + 8.98381737e+00 1.52283040e+01 1.52579979e+01 1.52679299e+01 + 1.76978200e+01 1.78576863e+01 1.78837177e+01 1.97045433e+01 + 1.97324978e+01 1.97493786e+01 1.97550237e+01 3.02919604e+01 + 3.03282826e+01 3.03404282e+01 3.56569485e+01 3.56824193e+01 + 3.70800070e+01 4.39320411e+01 4.39677973e+01 4.39893474e+01 + 4.39965468e+01 6.13094973e+01 6.13466168e+01 6.13590229e+01 + 7.22159082e+01 7.22411147e+01 7.70231166e+01 1.51835998e+02 + 1.51856580e+02 1.55785856e+02 1.70792833e+02 1.70820386e+02 + 1.70829581e+02 3.04618579e+02 3.15810027e+02 3.15825217e+02 + 4.58669139e+02 4.58685843e+02 4.58691414e+02 5.81692797e+02 + 6.42162335e+02 6.42172460e+02 8.84578072e+02 8.84590592e+02 + 8.84598106e+02 8.84600611e+02 1.09861884e+03 1.22156221e+03 + 1.22157042e+03 1.22157315e+03 1.30111010e+03 1.30111619e+03 + 2.09798075e+03 2.72778139e+03 2.72778447e+03 4.15630203e+03] +multiplicity = 2.0093571 2S+1 = 3.0062316 +E1 = -103.25201892646072 Ecoul = 28.433039519427126 +cycle= 7 E= -74.8189794070336 delta_E= -2.8e-07 |g|= 9.05e-05 |ddm|= 0.000786 + CPU time for cycle= 7 118.77 sec, wall time 29.92 sec +diis-norm(errvec)=0.00012797 +diis-c [-2.54144708e-09 -6.69446897e-06 -4.55632561e-04 6.20104978e-03 + -3.50970794e-02 1.35872909e-01 -5.30555851e-01 1.42404130e+00] +alpha HOMO (B3u) = -0.611618641017168 LUMO (B2u) = 0.0666309825389464 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828935272573 LUMO = 0.0872669317477169 + mo_energy = [-2.07074947e+01 -1.41828935e+00 8.72669317e-02 2.82938476e-01 + 2.90331982e-01 4.60788959e-01 8.20979440e-01 8.45089825e-01 + 1.33027144e+00 1.34219203e+00 1.34627174e+00 1.51936555e+00 + 1.84169953e+00 1.88754769e+00 3.41562541e+00 3.44404776e+00 + 3.45370678e+00 3.82697588e+00 3.88879970e+00 4.20035356e+00 + 5.01398336e+00 5.03393511e+00 5.04606640e+00 5.05013783e+00 + 7.15443810e+00 7.20107109e+00 7.21677853e+00 7.70902544e+00 + 7.78235942e+00 1.06556506e+01 1.14334964e+01 1.14696893e+01 + 1.14916131e+01 1.14989566e+01 1.39092345e+01 1.39710447e+01 + 1.39917519e+01 1.44463132e+01 1.44732040e+01 1.44925996e+01 + 1.45043138e+01 1.45082315e+01 1.53533237e+01 1.54325853e+01 + 2.41456918e+01 2.41968334e+01 2.42277342e+01 2.42380709e+01 + 2.56885403e+01 2.65290617e+01 2.65992865e+01 2.66227833e+01 + 3.05847735e+01 3.06625260e+01 3.29538655e+01 3.29946539e+01 + 3.30240002e+01 3.30416935e+01 3.30476057e+01 5.15562457e+01 + 5.16236203e+01 5.16460348e+01 5.17385206e+01 5.17956191e+01 + 5.18305337e+01 5.18423225e+01 5.96303349e+01 6.11762944e+01 + 6.12454207e+01 1.21246517e+02 1.21298116e+02 1.21315300e+02 + 1.23064384e+02 1.23118117e+02 1.34908402e+02 2.43998090e+02 + 2.44037653e+02 2.89879789e+02 2.89912958e+02 2.89924029e+02 + 3.01466930e+02 4.26214419e+02 4.26239599e+02 4.26254717e+02 + 4.26259759e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538773e+02 6.80557549e+02 6.80563812e+02 9.05537151e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429184e-01 8.38724785e-01 1.33717244e+00 1.34524605e+00 + 1.87537508e+00 3.43211535e+00 3.45128175e+00 3.87291975e+00 + 5.02491634e+00 5.04099671e+00 5.04911866e+00 7.18157259e+00 + 7.21284117e+00 7.76343961e+00 1.14533495e+01 1.14824589e+01 + 1.14971191e+01 1.39452424e+01 1.39865689e+01 1.44606813e+01 + 1.44838520e+01 1.44994258e+01 1.45072514e+01 1.54122161e+01 + 2.41737645e+01 2.42148390e+01 2.42354850e+01 2.65699794e+01 + 2.66169047e+01 3.06425765e+01 3.29756737e+01 3.30107724e+01 + 3.30343134e+01 3.30461269e+01 5.15955642e+01 5.16404343e+01 + 5.17697836e+01 5.18159111e+01 5.18393671e+01 6.12271319e+01 + 1.21276627e+02 1.21311004e+02 1.23104712e+02 2.44027747e+02 + 2.89899130e+02 2.89921260e+02 4.26228265e+02 4.26248417e+02 + 4.26258498e+02 4.73100862e+02 6.80549723e+02 6.80562246e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429184e-01 8.38724785e-01 1.33717244e+00 1.34524605e+00 + 1.87537508e+00 3.43211535e+00 3.45128175e+00 3.87291975e+00 + 5.02491634e+00 5.04099671e+00 5.04911866e+00 7.18157259e+00 + 7.21284117e+00 7.76343961e+00 1.14533495e+01 1.14824589e+01 + 1.14971191e+01 1.39452424e+01 1.39865689e+01 1.44606813e+01 + 1.44838520e+01 1.44994258e+01 1.45072514e+01 1.54122161e+01 + 2.41737645e+01 2.42148390e+01 2.42354850e+01 2.65699794e+01 + 2.66169047e+01 3.06425765e+01 3.29756737e+01 3.30107724e+01 + 3.30343134e+01 3.30461269e+01 5.15955642e+01 5.16404343e+01 + 5.17697836e+01 5.18159111e+01 5.18393671e+01 6.12271319e+01 + 1.21276627e+02 1.21311004e+02 1.23104712e+02 2.44027747e+02 + 2.89899130e+02 2.89921260e+02 4.26228265e+02 4.26248417e+02 + 4.26258498e+02 4.73100862e+02 6.80549723e+02 6.80562246e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938476e-01 8.20979440e-01 1.33027144e+00 1.34219203e+00 + 1.84169953e+00 3.41562541e+00 3.44404776e+00 3.82697588e+00 + 5.01398336e+00 5.03393511e+00 5.04606640e+00 7.15443810e+00 + 7.20107109e+00 7.70902544e+00 1.14334964e+01 1.14696893e+01 + 1.14916131e+01 1.39092345e+01 1.39710447e+01 1.44463132e+01 + 1.44732040e+01 1.44925996e+01 1.45043138e+01 1.53533237e+01 + 2.41456918e+01 2.41968334e+01 2.42277342e+01 2.65290617e+01 + 2.65992865e+01 3.05847735e+01 3.29538655e+01 3.29946539e+01 + 3.30240002e+01 3.30416935e+01 5.15562457e+01 5.16236203e+01 + 5.17385206e+01 5.17956191e+01 5.18305337e+01 6.11762944e+01 + 1.21246517e+02 1.21298116e+02 1.23064384e+02 2.43998090e+02 + 2.89879789e+02 2.89912958e+02 4.26214419e+02 4.26239599e+02 + 4.26254717e+02 4.73080313e+02 6.80538773e+02 6.80557549e+02 + 9.05537151e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091476e-01 1.97359921e+00 3.06143665e+00 3.07529753e+00 + 4.36026915e+00 7.33854837e+00 7.36574168e+00 8.63204176e+00 + 8.65181612e+00 8.66382127e+00 8.91046023e+00 1.51967998e+01 + 1.52363864e+01 1.78015670e+01 1.96858640e+01 1.97187339e+01 + 1.97386152e+01 3.02543971e+01 3.03014662e+01 3.56129816e+01 + 4.39043981e+01 4.39465946e+01 4.39720401e+01 6.12762664e+01 + 6.13223741e+01 7.21873637e+01 1.51820592e+02 1.70774815e+02 + 1.70807080e+02 3.15802693e+02 4.58662727e+02 4.58681088e+02 + 6.42159048e+02 8.84574635e+02 8.84587876e+02 8.84595824e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711065484075554 LUMO = 0.0666309825395388 + mo_energy = [-7.11065484e-01 6.66309825e-02 2.53687866e-01 7.03734067e-01 + 7.07507575e-01 7.19467256e-01 1.71106974e+00 1.95576664e+00 + 1.98495744e+00 3.05119861e+00 3.06949189e+00 3.07880247e+00 + 3.85001613e+00 4.32870303e+00 4.38020851e+00 7.31837087e+00 + 7.35436974e+00 7.37259399e+00 8.31112499e+00 8.61933868e+00 + 8.64288218e+00 8.65880597e+00 8.66683961e+00 8.86769198e+00 + 8.93757245e+00 1.51673530e+01 1.52198460e+01 1.52463427e+01 + 1.75956026e+01 1.77529306e+01 1.78353401e+01 1.96646729e+01 + 1.97039018e+01 1.97303166e+01 1.97436044e+01 3.02192919e+01 + 3.02818173e+01 3.03132810e+01 3.55648402e+01 3.56412108e+01 + 3.69887246e+01 4.38771117e+01 4.39275734e+01 4.39614261e+01 + 4.39784166e+01 6.12418214e+01 6.13031373e+01 6.13339336e+01 + 7.21458912e+01 7.22121564e+01 7.69495879e+01 1.51789559e+02 + 1.51839133e+02 1.55730955e+02 1.70750654e+02 1.70793629e+02 + 1.70815156e+02 3.04579710e+02 3.15781345e+02 3.15815536e+02 + 4.58648966e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167268e+02 8.84566031e+02 8.84581917e+02 + 8.84592512e+02 8.84597811e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711065484075307 LUMO = 0.0666309825389464 + mo_energy = [-7.11065484e-01 6.66309825e-02 2.53687866e-01 7.03734067e-01 + 7.07507575e-01 7.19467256e-01 1.71106974e+00 1.95576664e+00 + 1.98495744e+00 3.05119861e+00 3.06949189e+00 3.07880247e+00 + 3.85001613e+00 4.32870303e+00 4.38020851e+00 7.31837087e+00 + 7.35436974e+00 7.37259399e+00 8.31112499e+00 8.61933868e+00 + 8.64288218e+00 8.65880597e+00 8.66683961e+00 8.86769198e+00 + 8.93757245e+00 1.51673530e+01 1.52198460e+01 1.52463427e+01 + 1.75956026e+01 1.77529306e+01 1.78353401e+01 1.96646729e+01 + 1.97039018e+01 1.97303166e+01 1.97436044e+01 3.02192919e+01 + 3.02818173e+01 3.03132810e+01 3.55648402e+01 3.56412108e+01 + 3.69887246e+01 4.38771117e+01 4.39275734e+01 4.39614261e+01 + 4.39784166e+01 6.12418214e+01 6.13031373e+01 6.13339336e+01 + 7.21458912e+01 7.22121564e+01 7.69495879e+01 1.51789559e+02 + 1.51839133e+02 1.55730955e+02 1.70750654e+02 1.70793629e+02 + 1.70815156e+02 3.04579710e+02 3.15781345e+02 3.15815536e+02 + 4.58648966e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167268e+02 8.84566031e+02 8.84581917e+02 + 8.84592512e+02 8.84597811e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611618641017168 LUMO = 0.0694641977236244 + mo_energy = [-6.11618641e-01 6.94641977e-02 2.63940582e-01 7.14091476e-01 + 7.16991251e-01 7.31468449e-01 1.75200241e+00 1.97359921e+00 + 1.98897489e+00 3.06143665e+00 3.07529753e+00 3.07997446e+00 + 3.90747146e+00 4.36026915e+00 4.38715395e+00 7.33854837e+00 + 7.36574168e+00 7.37488304e+00 8.38084306e+00 8.63204176e+00 + 8.65181612e+00 8.66382127e+00 8.66784727e+00 8.91046023e+00 + 8.94706628e+00 1.51967998e+01 1.52363864e+01 1.52496669e+01 + 1.76668366e+01 1.78015670e+01 1.78497598e+01 1.96858640e+01 + 1.97187339e+01 1.97386152e+01 1.97452692e+01 3.02543971e+01 + 3.03014662e+01 3.03172235e+01 3.56129816e+01 3.56505575e+01 + 3.70609163e+01 4.39043981e+01 4.39465946e+01 4.39720401e+01 + 4.39805434e+01 6.12762664e+01 6.13223741e+01 6.13377896e+01 + 7.21873637e+01 7.22204074e+01 7.70104813e+01 1.51820592e+02 + 1.51845301e+02 1.55778509e+02 1.70774815e+02 1.70807080e+02 + 1.70817848e+02 3.04614549e+02 3.15802693e+02 3.15819823e+02 + 4.58662727e+02 4.58681088e+02 4.58687212e+02 5.81690694e+02 + 6.42159048e+02 6.42170009e+02 8.84574635e+02 8.84587876e+02 + 8.84595824e+02 8.84598473e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554739708606 LUMO = 0.0927623173426737 + mo_energy = [-2.06292104e+01 -1.07554740e+00 9.27623173e-02 2.87272927e-01 + 2.90902529e-01 4.85460053e-01 8.56521395e-01 8.59194008e-01 + 1.33339190e+00 1.34337699e+00 1.34673068e+00 1.57042336e+00 + 1.92419613e+00 1.93587768e+00 3.43335658e+00 3.45321292e+00 + 3.45979051e+00 3.94077317e+00 3.94743122e+00 4.26728766e+00 + 5.02089489e+00 5.03824337e+00 5.04874148e+00 5.05225607e+00 + 7.19315978e+00 7.22354015e+00 7.23357158e+00 7.82102822e+00 + 7.83435875e+00 1.07179371e+01 1.14538962e+01 1.14836428e+01 + 1.15016037e+01 1.15076097e+01 1.39627860e+01 1.40040482e+01 + 1.40177630e+01 1.44574485e+01 1.44814360e+01 1.44987050e+01 + 1.45091215e+01 1.45126029e+01 1.54420711e+01 1.54756041e+01 + 2.41799696e+01 2.42213753e+01 2.42463593e+01 2.42547109e+01 + 2.57341603e+01 2.65845299e+01 2.66346546e+01 2.66513885e+01 + 3.06475437e+01 3.06940691e+01 3.29764013e+01 3.30120512e+01 + 3.30376791e+01 3.30531219e+01 3.30582806e+01 5.16025331e+01 + 5.16540386e+01 5.16711999e+01 5.17765171e+01 5.18234729e+01 + 5.18520252e+01 5.18616212e+01 5.96581673e+01 6.12158746e+01 + 6.12656013e+01 1.21274128e+02 1.21316303e+02 1.21330350e+02 + 1.23086584e+02 1.23130109e+02 1.34922415e+02 2.44009544e+02 + 2.44044006e+02 2.89891618e+02 2.89920802e+02 2.89930543e+02 + 3.01473380e+02 4.26223605e+02 4.26246484e+02 4.26260221e+02 + 4.26264802e+02 4.73085939e+02 4.73110931e+02 6.73307044e+02 + 6.80543156e+02 6.80560492e+02 6.80566275e+02 9.05539813e+02 + 9.05556466e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89907780e-01 8.56804682e-01 1.33919975e+00 1.34589140e+00 + 1.92634278e+00 3.44495350e+00 3.45814914e+00 3.94274285e+00 + 5.03041395e+00 5.04435900e+00 5.05137670e+00 7.21092823e+00 + 7.23106889e+00 7.83097107e+00 1.14702280e+01 1.14941096e+01 + 1.15061073e+01 1.39868765e+01 1.40143362e+01 1.44702718e+01 + 1.44909198e+01 1.45047762e+01 1.45117321e+01 1.54670912e+01 + 2.42027066e+01 2.42359364e+01 2.42526219e+01 2.66137551e+01 + 2.66472038e+01 3.06822249e+01 3.29954664e+01 3.30261295e+01 + 3.30466813e+01 3.30569904e+01 5.16325792e+01 5.16669103e+01 + 5.18022562e+01 5.18400881e+01 5.18592181e+01 6.12526181e+01 + 1.21298737e+02 1.21326838e+02 1.23119239e+02 2.44035377e+02 + 2.89908635e+02 2.89928107e+02 4.26236186e+02 4.26254496e+02 + 4.26263656e+02 4.73104674e+02 6.80553267e+02 6.80564829e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89907780e-01 8.56804682e-01 1.33919975e+00 1.34589140e+00 + 1.92634278e+00 3.44495350e+00 3.45814914e+00 3.94274285e+00 + 5.03041395e+00 5.04435900e+00 5.05137670e+00 7.21092823e+00 + 7.23106889e+00 7.83097107e+00 1.14702280e+01 1.14941096e+01 + 1.15061073e+01 1.39868765e+01 1.40143362e+01 1.44702718e+01 + 1.44909198e+01 1.45047762e+01 1.45117321e+01 1.54670912e+01 + 2.42027066e+01 2.42359364e+01 2.42526219e+01 2.66137551e+01 + 2.66472038e+01 3.06822249e+01 3.29954664e+01 3.30261295e+01 + 3.30466813e+01 3.30569904e+01 5.16325792e+01 5.16669103e+01 + 5.18022562e+01 5.18400881e+01 5.18592181e+01 6.12526181e+01 + 1.21298737e+02 1.21326838e+02 1.23119239e+02 2.44035377e+02 + 2.89908635e+02 2.89928107e+02 4.26236186e+02 4.26254496e+02 + 4.26263656e+02 4.73104674e+02 6.80553267e+02 6.80564829e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87272927e-01 8.59194008e-01 1.33339190e+00 1.34337699e+00 + 1.93587768e+00 3.43335658e+00 3.45321292e+00 3.94743122e+00 + 5.02089489e+00 5.03824337e+00 5.04874148e+00 7.19315978e+00 + 7.22354015e+00 7.82102822e+00 1.14538962e+01 1.14836428e+01 + 1.15016037e+01 1.39627860e+01 1.40040482e+01 1.44574485e+01 + 1.44814360e+01 1.44987050e+01 1.45091215e+01 1.54420711e+01 + 2.41799696e+01 2.42213753e+01 2.42463593e+01 2.65845299e+01 + 2.66346546e+01 3.06475437e+01 3.29764013e+01 3.30120512e+01 + 3.30376791e+01 3.30531219e+01 5.16025331e+01 5.16540386e+01 + 5.17765171e+01 5.18234729e+01 5.18520252e+01 6.12158746e+01 + 1.21274128e+02 1.21316303e+02 1.23086584e+02 2.44009544e+02 + 2.89891618e+02 2.89920802e+02 4.26223605e+02 4.26246484e+02 + 4.26260221e+02 4.73085939e+02 6.80543156e+02 6.80560492e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15955857e-01 1.98945311e+00 3.06622059e+00 3.07780356e+00 + 4.40055629e+00 7.35624189e+00 7.37701639e+00 8.63956230e+00 + 8.65694652e+00 8.66746731e+00 8.96715935e+00 1.52283165e+01 + 1.52580136e+01 1.78577063e+01 1.97045549e+01 1.97325106e+01 + 1.97493924e+01 3.02919748e+01 3.03283066e+01 3.56569725e+01 + 4.39320529e+01 4.39678175e+01 4.39893728e+01 6.13095150e+01 + 6.13466480e+01 7.22159348e+01 1.51836025e+02 1.70792856e+02 + 1.70820420e+02 3.15810051e+02 4.58669160e+02 4.58685871e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598133e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75663108e-02 1.09522779e-01 3.10514517e-01 7.10998566e-01 + 7.18762952e-01 7.88094383e-01 1.81038419e+00 1.98060693e+00 + 1.99497479e+00 3.05760113e+00 3.07296466e+00 3.08071566e+00 + 3.94922449e+00 4.38735514e+00 4.40866982e+00 7.34072872e+00 + 7.36834786e+00 7.38222603e+00 8.39821216e+00 8.62836009e+00 + 8.64910072e+00 8.66307526e+00 8.67010836e+00 8.94716355e+00 + 8.97960180e+00 1.52061445e+01 1.52456211e+01 1.52654619e+01 + 1.76652627e+01 1.78299925e+01 1.78765732e+01 1.96865031e+01 + 1.97199028e+01 1.97423484e+01 1.97536257e+01 3.02648388e+01 + 3.03131474e+01 3.03374165e+01 3.56244831e+01 3.56761168e+01 + 3.70346769e+01 4.39089131e+01 4.39516986e+01 4.39803826e+01 + 4.39947730e+01 6.12817624e+01 6.13311579e+01 6.13559544e+01 + 7.21843191e+01 7.22348537e+01 7.69774503e+01 1.51810187e+02 + 1.51851474e+02 1.55746270e+02 1.70772213e+02 1.70808929e+02 + 1.70827319e+02 3.04587709e+02 3.15791111e+02 3.15821445e+02 + 4.58656636e+02 4.58678907e+02 4.58690051e+02 5.81670714e+02 + 6.42149708e+02 6.42169951e+02 8.84569953e+02 8.84584979e+02 + 8.84595001e+02 8.84600013e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75663108e-02 1.09522779e-01 3.10514517e-01 7.10998566e-01 + 7.18762952e-01 7.88094383e-01 1.81038419e+00 1.98060693e+00 + 1.99497479e+00 3.05760113e+00 3.07296466e+00 3.08071566e+00 + 3.94922449e+00 4.38735514e+00 4.40866982e+00 7.34072872e+00 + 7.36834786e+00 7.38222603e+00 8.39821216e+00 8.62836009e+00 + 8.64910072e+00 8.66307526e+00 8.67010836e+00 8.94716355e+00 + 8.97960180e+00 1.52061445e+01 1.52456211e+01 1.52654619e+01 + 1.76652627e+01 1.78299925e+01 1.78765732e+01 1.96865031e+01 + 1.97199028e+01 1.97423484e+01 1.97536257e+01 3.02648388e+01 + 3.03131474e+01 3.03374165e+01 3.56244831e+01 3.56761168e+01 + 3.70346769e+01 4.39089131e+01 4.39516986e+01 4.39803826e+01 + 4.39947730e+01 6.12817624e+01 6.13311579e+01 6.13559544e+01 + 7.21843191e+01 7.22348537e+01 7.69774503e+01 1.51810187e+02 + 1.51851474e+02 1.55746270e+02 1.70772213e+02 1.70808929e+02 + 1.70827319e+02 3.04587709e+02 3.15791111e+02 3.15821445e+02 + 4.58656636e+02 4.58678907e+02 4.58690051e+02 5.81670714e+02 + 6.42149708e+02 6.42169951e+02 8.84569953e+02 8.84584979e+02 + 8.84595001e+02 8.84600013e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.5216848811658 LUMO = 0.0702055641371355 + mo_energy = [-5.21684881e-01 7.02055641e-02 2.68981678e-01 7.15955857e-01 + 7.19313549e-01 7.43214531e-01 1.77477332e+00 1.98945311e+00 + 1.99674627e+00 3.06622059e+00 3.07780356e+00 3.08168783e+00 + 3.93579726e+00 4.40055629e+00 4.41138490e+00 7.35624189e+00 + 7.37701639e+00 7.38396399e+00 8.41085958e+00 8.63956230e+00 + 8.65694652e+00 8.66746731e+00 8.67098969e+00 8.96715935e+00 + 8.98383690e+00 1.52283165e+01 1.52580136e+01 1.52679468e+01 + 1.76978521e+01 1.78577063e+01 1.78837483e+01 1.97045549e+01 + 1.97325106e+01 1.97493924e+01 1.97550379e+01 3.02919748e+01 + 3.03283066e+01 3.03404555e+01 3.56569725e+01 3.56824540e+01 + 3.70800454e+01 4.39320529e+01 4.39678175e+01 4.39893728e+01 + 4.39965741e+01 6.13095150e+01 6.13466480e+01 6.13590586e+01 + 7.22159348e+01 7.22411522e+01 7.70231547e+01 1.51836025e+02 + 1.51856615e+02 1.55785891e+02 1.70792856e+02 1.70820420e+02 + 1.70829619e+02 3.04618609e+02 3.15810051e+02 3.15825248e+02 + 4.58669160e+02 4.58685871e+02 4.58691444e+02 5.81692821e+02 + 6.42162355e+02 6.42172484e+02 8.84578091e+02 8.84590616e+02 + 8.84598133e+02 8.84600639e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093768 2S+1 = 3.0062447 +E1 = -103.25198124511255 Ecoul = 28.43300182901814 +cycle= 8 E= -74.8189794160944 delta_E= -9.06e-09 |g|= 9.52e-06 |ddm|= 0.00019 + CPU time for cycle= 8 117.85 sec, wall time 29.74 sec +diis-norm(errvec)=1.34623e-05 +diis-c [-4.20278574e-11 -1.18190845e-05 1.15917478e-04 -7.16903964e-04 + 4.56065760e-03 -2.01314024e-02 1.01839244e-01 -3.46736085e-01 + 1.26108039e+00] +alpha HOMO (B3u) = -0.611620596154261 LUMO (B2u) = 0.0666310840137775 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828848558473 LUMO = 0.0872669359392433 + mo_energy = [-2.07074952e+01 -1.41828849e+00 8.72669359e-02 2.82938529e-01 + 2.90331936e-01 4.60788924e-01 8.20979192e-01 8.45090109e-01 + 1.33027190e+00 1.34219205e+00 1.34627167e+00 1.51936577e+00 + 1.84169993e+00 1.88754841e+00 3.41562599e+00 3.44404802e+00 + 3.45370707e+00 3.82697678e+00 3.88880018e+00 4.20035393e+00 + 5.01398422e+00 5.03393547e+00 5.04606660e+00 5.05013800e+00 + 7.15443857e+00 7.20107154e+00 7.21677911e+00 7.70902601e+00 + 7.78235979e+00 1.06556507e+01 1.14334970e+01 1.14696897e+01 + 1.14916136e+01 1.14989571e+01 1.39092345e+01 1.39710451e+01 + 1.39917526e+01 1.44463140e+01 1.44732045e+01 1.44926001e+01 + 1.45043142e+01 1.45082319e+01 1.53533237e+01 1.54325859e+01 + 2.41456914e+01 2.41968335e+01 2.42277347e+01 2.42380716e+01 + 2.56885401e+01 2.65290609e+01 2.65992868e+01 2.66227841e+01 + 3.05847728e+01 3.06625268e+01 3.29538651e+01 3.29946539e+01 + 3.30240005e+01 3.30416941e+01 3.30476063e+01 5.15562442e+01 + 5.16236205e+01 5.16460356e+01 5.17385190e+01 5.17956189e+01 + 5.18305344e+01 5.18423235e+01 5.96303345e+01 6.11762934e+01 + 6.12454216e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064383e+02 1.23118117e+02 1.34908401e+02 2.43998089e+02 + 2.44037653e+02 2.89879787e+02 2.89912958e+02 2.89924029e+02 + 3.01466929e+02 4.26214418e+02 4.26239598e+02 4.26254718e+02 + 4.26259759e+02 4.73080312e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557549e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429131e-01 8.38724778e-01 1.33717261e+00 1.34524599e+00 + 1.87537549e+00 3.43211566e+00 3.45128202e+00 3.87292017e+00 + 5.02491689e+00 5.04099695e+00 5.04911883e+00 7.18157297e+00 + 7.21284171e+00 7.76343991e+00 1.14533499e+01 1.14824593e+01 + 1.14971196e+01 1.39452426e+01 1.39865695e+01 1.44606819e+01 + 1.44838524e+01 1.44994262e+01 1.45072519e+01 1.54122165e+01 + 2.41737644e+01 2.42148393e+01 2.42354857e+01 2.65699792e+01 + 2.66169053e+01 3.06425769e+01 3.29756735e+01 3.30107726e+01 + 3.30343139e+01 3.30461276e+01 5.15955637e+01 5.16404350e+01 + 5.17697828e+01 5.18159114e+01 5.18393680e+01 6.12271323e+01 + 1.21276626e+02 1.21311005e+02 1.23104713e+02 2.44027748e+02 + 2.89899129e+02 2.89921261e+02 4.26228264e+02 4.26248417e+02 + 4.26258499e+02 4.73100861e+02 6.80549723e+02 6.80562246e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429131e-01 8.38724778e-01 1.33717261e+00 1.34524599e+00 + 1.87537549e+00 3.43211566e+00 3.45128202e+00 3.87292017e+00 + 5.02491689e+00 5.04099695e+00 5.04911883e+00 7.18157297e+00 + 7.21284171e+00 7.76343991e+00 1.14533499e+01 1.14824593e+01 + 1.14971196e+01 1.39452426e+01 1.39865695e+01 1.44606819e+01 + 1.44838524e+01 1.44994262e+01 1.45072519e+01 1.54122165e+01 + 2.41737644e+01 2.42148393e+01 2.42354857e+01 2.65699792e+01 + 2.66169053e+01 3.06425769e+01 3.29756735e+01 3.30107726e+01 + 3.30343139e+01 3.30461276e+01 5.15955637e+01 5.16404350e+01 + 5.17697828e+01 5.18159114e+01 5.18393680e+01 6.12271323e+01 + 1.21276626e+02 1.21311005e+02 1.23104713e+02 2.44027748e+02 + 2.89899129e+02 2.89921261e+02 4.26228264e+02 4.26248417e+02 + 4.26258499e+02 4.73100861e+02 6.80549723e+02 6.80562246e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938529e-01 8.20979192e-01 1.33027190e+00 1.34219205e+00 + 1.84169993e+00 3.41562599e+00 3.44404802e+00 3.82697678e+00 + 5.01398422e+00 5.03393547e+00 5.04606660e+00 7.15443857e+00 + 7.20107154e+00 7.70902601e+00 1.14334970e+01 1.14696897e+01 + 1.14916136e+01 1.39092345e+01 1.39710451e+01 1.44463140e+01 + 1.44732045e+01 1.44926001e+01 1.45043142e+01 1.53533237e+01 + 2.41456914e+01 2.41968335e+01 2.42277347e+01 2.65290609e+01 + 2.65992868e+01 3.05847728e+01 3.29538651e+01 3.29946539e+01 + 3.30240005e+01 3.30416941e+01 5.15562442e+01 5.16236205e+01 + 5.17385190e+01 5.17956189e+01 5.18305344e+01 6.11762934e+01 + 1.21246515e+02 1.21298117e+02 1.23064383e+02 2.43998089e+02 + 2.89879787e+02 2.89912958e+02 4.26214418e+02 4.26239598e+02 + 4.26254718e+02 4.73080312e+02 6.80538772e+02 6.80557549e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091503e-01 1.97359935e+00 3.06143704e+00 3.07529766e+00 + 4.36026956e+00 7.33854882e+00 7.36574209e+00 8.63204241e+00 + 8.65181650e+00 8.66382158e+00 8.91046058e+00 1.51968000e+01 + 1.52363869e+01 1.78015672e+01 1.96858642e+01 1.97187343e+01 + 1.97386157e+01 3.02543967e+01 3.03014666e+01 3.56129815e+01 + 4.39043973e+01 4.39465947e+01 4.39720408e+01 6.12762656e+01 + 6.13223746e+01 7.21873636e+01 1.51820592e+02 1.70774814e+02 + 1.70807081e+02 3.15802692e+02 4.58662726e+02 4.58681088e+02 + 6.42159048e+02 8.84574634e+02 8.84587876e+02 8.84595824e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711062633505303 LUMO = 0.0666310840139172 + mo_energy = [-7.11062634e-01 6.66310840e-02 2.53688261e-01 7.03734782e-01 + 7.07507848e-01 7.19467224e-01 1.71107072e+00 1.95576694e+00 + 1.98495765e+00 3.05119933e+00 3.06949210e+00 3.07880256e+00 + 3.85001711e+00 4.32870350e+00 4.38020906e+00 7.31837150e+00 + 7.35437014e+00 7.37259445e+00 8.31112555e+00 8.61933960e+00 + 8.64288266e+00 8.65880630e+00 8.66683992e+00 8.86769221e+00 + 8.93757301e+00 1.51673530e+01 1.52198464e+01 1.52463433e+01 + 1.75956025e+01 1.77529302e+01 1.78353407e+01 1.96646731e+01 + 1.97039021e+01 1.97303171e+01 1.97436050e+01 3.02192909e+01 + 3.02818174e+01 3.03132817e+01 3.55648392e+01 3.56412114e+01 + 3.69887241e+01 4.38771104e+01 4.39275731e+01 4.39614265e+01 + 4.39784173e+01 6.12418196e+01 6.13031373e+01 6.13339344e+01 + 7.21458899e+01 7.22121571e+01 7.69495871e+01 1.51789558e+02 + 1.51839133e+02 1.55730954e+02 1.70750652e+02 1.70793629e+02 + 1.70815156e+02 3.04579709e+02 3.15781344e+02 3.15815536e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167268e+02 8.84566029e+02 8.84581916e+02 + 8.84592512e+02 8.84597811e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711062633505168 LUMO = 0.0666310840137775 + mo_energy = [-7.11062634e-01 6.66310840e-02 2.53688261e-01 7.03734782e-01 + 7.07507848e-01 7.19467224e-01 1.71107072e+00 1.95576694e+00 + 1.98495765e+00 3.05119933e+00 3.06949210e+00 3.07880256e+00 + 3.85001711e+00 4.32870350e+00 4.38020906e+00 7.31837150e+00 + 7.35437014e+00 7.37259445e+00 8.31112555e+00 8.61933960e+00 + 8.64288266e+00 8.65880630e+00 8.66683992e+00 8.86769221e+00 + 8.93757301e+00 1.51673530e+01 1.52198464e+01 1.52463433e+01 + 1.75956025e+01 1.77529302e+01 1.78353407e+01 1.96646731e+01 + 1.97039021e+01 1.97303171e+01 1.97436050e+01 3.02192909e+01 + 3.02818174e+01 3.03132817e+01 3.55648392e+01 3.56412114e+01 + 3.69887241e+01 4.38771104e+01 4.39275731e+01 4.39614265e+01 + 4.39784173e+01 6.12418196e+01 6.13031373e+01 6.13339344e+01 + 7.21458899e+01 7.22121571e+01 7.69495871e+01 1.51789558e+02 + 1.51839133e+02 1.55730954e+02 1.70750652e+02 1.70793629e+02 + 1.70815156e+02 3.04579709e+02 3.15781344e+02 3.15815536e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167268e+02 8.84566029e+02 8.84581916e+02 + 8.84592512e+02 8.84597811e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620596154261 LUMO = 0.0694640876573668 + mo_energy = [-6.11620596e-01 6.94640877e-02 2.63940254e-01 7.14091503e-01 + 7.16991103e-01 7.31467865e-01 1.75200169e+00 1.97359935e+00 + 1.98897516e+00 3.06143704e+00 3.07529766e+00 3.07997454e+00 + 3.90747112e+00 4.36026956e+00 4.38715460e+00 7.33854882e+00 + 7.36574209e+00 7.37488352e+00 8.38084321e+00 8.63204241e+00 + 8.65181650e+00 8.66382158e+00 8.66784758e+00 8.91046058e+00 + 8.94706695e+00 1.51968000e+01 1.52363869e+01 1.52496676e+01 + 1.76668371e+01 1.78015672e+01 1.78497607e+01 1.96858642e+01 + 1.97187343e+01 1.97386157e+01 1.97452698e+01 3.02543967e+01 + 3.03014666e+01 3.03172243e+01 3.56129815e+01 3.56505582e+01 + 3.70609173e+01 4.39043973e+01 4.39465947e+01 4.39720408e+01 + 4.39805442e+01 6.12762656e+01 6.13223746e+01 6.13377906e+01 + 7.21873636e+01 7.22204083e+01 7.70104823e+01 1.51820592e+02 + 1.51845302e+02 1.55778510e+02 1.70774814e+02 1.70807081e+02 + 1.70817849e+02 3.04614550e+02 3.15802692e+02 3.15819823e+02 + 4.58662726e+02 4.58681088e+02 4.58687212e+02 5.81690694e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587876e+02 + 8.84595824e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554627261761 LUMO = 0.0927627144173591 + mo_energy = [-2.06292103e+01 -1.07554627e+00 9.27627144e-02 2.87273222e-01 + 2.90902717e-01 4.85460734e-01 8.56521360e-01 8.59194604e-01 + 1.33339256e+00 1.34337720e+00 1.34673073e+00 1.57042397e+00 + 1.92419554e+00 1.93587816e+00 3.43335751e+00 3.45321325e+00 + 3.45979060e+00 3.94077294e+00 3.94743132e+00 4.26728804e+00 + 5.02089600e+00 5.03824390e+00 5.04874172e+00 5.05225622e+00 + 7.19316026e+00 7.22354038e+00 7.23357173e+00 7.82102790e+00 + 7.83435883e+00 1.07179373e+01 1.14538968e+01 1.14836432e+01 + 1.15016039e+01 1.15076100e+01 1.39627856e+01 1.40040484e+01 + 1.40177633e+01 1.44574494e+01 1.44814365e+01 1.44987054e+01 + 1.45091218e+01 1.45126032e+01 1.54420703e+01 1.54756044e+01 + 2.41799690e+01 2.42213752e+01 2.42463597e+01 2.42547114e+01 + 2.57341603e+01 2.65845286e+01 2.66346548e+01 2.66513891e+01 + 3.06475424e+01 3.06940697e+01 3.29764008e+01 3.30120511e+01 + 3.30376793e+01 3.30531223e+01 3.30582811e+01 5.16025312e+01 + 5.16540386e+01 5.16712007e+01 5.17765151e+01 5.18234725e+01 + 5.18520258e+01 5.18616221e+01 5.96581672e+01 6.12158732e+01 + 6.12656021e+01 1.21274126e+02 1.21316303e+02 1.21330350e+02 + 1.23086583e+02 1.23130110e+02 1.34922415e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920802e+02 2.89930543e+02 + 3.01473380e+02 4.26223603e+02 4.26246483e+02 4.26260221e+02 + 4.26264802e+02 4.73085938e+02 4.73110931e+02 6.73307044e+02 + 6.80543155e+02 6.80560492e+02 6.80566275e+02 9.05539812e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908078e-01 8.56805193e-01 1.33920014e+00 1.34589149e+00 + 1.92634275e+00 3.44495409e+00 3.45814929e+00 3.94274262e+00 + 5.03041473e+00 5.04435935e+00 5.05137687e+00 7.21092856e+00 + 7.23106906e+00 7.83097096e+00 1.14702285e+01 1.14941099e+01 + 1.15061076e+01 1.39868764e+01 1.40143365e+01 1.44702725e+01 + 1.44909203e+01 1.45047765e+01 1.45117324e+01 1.54670912e+01 + 2.42027063e+01 2.42359366e+01 2.42526224e+01 2.66137547e+01 + 2.66472043e+01 3.06822249e+01 3.29954661e+01 3.30261296e+01 + 3.30466817e+01 3.30569909e+01 5.16325784e+01 5.16669109e+01 + 5.18022551e+01 5.18400883e+01 5.18592189e+01 6.12526183e+01 + 1.21298737e+02 1.21326839e+02 1.23119239e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254496e+02 + 4.26263657e+02 4.73104674e+02 6.80553266e+02 6.80564829e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908078e-01 8.56805193e-01 1.33920014e+00 1.34589149e+00 + 1.92634275e+00 3.44495409e+00 3.45814929e+00 3.94274262e+00 + 5.03041473e+00 5.04435935e+00 5.05137687e+00 7.21092856e+00 + 7.23106906e+00 7.83097096e+00 1.14702285e+01 1.14941099e+01 + 1.15061076e+01 1.39868764e+01 1.40143365e+01 1.44702725e+01 + 1.44909203e+01 1.45047765e+01 1.45117324e+01 1.54670912e+01 + 2.42027063e+01 2.42359366e+01 2.42526224e+01 2.66137547e+01 + 2.66472043e+01 3.06822249e+01 3.29954661e+01 3.30261296e+01 + 3.30466817e+01 3.30569909e+01 5.16325784e+01 5.16669109e+01 + 5.18022551e+01 5.18400883e+01 5.18592189e+01 6.12526183e+01 + 1.21298737e+02 1.21326839e+02 1.23119239e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254496e+02 + 4.26263657e+02 4.73104674e+02 6.80553266e+02 6.80564829e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273222e-01 8.59194604e-01 1.33339256e+00 1.34337720e+00 + 1.93587816e+00 3.43335751e+00 3.45321325e+00 3.94743132e+00 + 5.02089600e+00 5.03824390e+00 5.04874172e+00 7.19316026e+00 + 7.22354038e+00 7.82102790e+00 1.14538968e+01 1.14836432e+01 + 1.15016039e+01 1.39627856e+01 1.40040484e+01 1.44574494e+01 + 1.44814365e+01 1.44987054e+01 1.45091218e+01 1.54420703e+01 + 2.41799690e+01 2.42213752e+01 2.42463597e+01 2.65845286e+01 + 2.66346548e+01 3.06475424e+01 3.29764008e+01 3.30120511e+01 + 3.30376793e+01 3.30531223e+01 5.16025312e+01 5.16540386e+01 + 5.17765151e+01 5.18234725e+01 5.18520258e+01 6.12158732e+01 + 1.21274126e+02 1.21316303e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920802e+02 4.26223603e+02 4.26246483e+02 + 4.26260221e+02 4.73085938e+02 6.80543155e+02 6.80560492e+02 + 9.05539812e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956166e-01 1.98945361e+00 3.06622125e+00 3.07780380e+00 + 4.40055654e+00 7.35624245e+00 7.37701667e+00 8.63956312e+00 + 8.65694697e+00 8.66746757e+00 8.96715932e+00 1.52283165e+01 + 1.52580138e+01 1.78577061e+01 1.97045551e+01 1.97325109e+01 + 1.97493928e+01 3.02919742e+01 3.03283069e+01 3.56569722e+01 + 4.39320520e+01 4.39678175e+01 4.39893733e+01 6.13095140e+01 + 6.13466484e+01 7.22159345e+01 1.51836024e+02 1.70792855e+02 + 1.70820421e+02 3.15810051e+02 4.58669160e+02 4.58685871e+02 + 6.42162355e+02 8.84578090e+02 8.84590616e+02 8.84598133e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664079e-02 1.09522789e-01 3.10514634e-01 7.10999066e-01 + 7.18763122e-01 7.88094639e-01 1.81038447e+00 1.98060776e+00 + 1.99497494e+00 3.05760212e+00 3.07296507e+00 3.08071580e+00 + 3.94922453e+00 4.38735562e+00 4.40866985e+00 7.34072952e+00 + 7.36834825e+00 7.38222624e+00 8.39821181e+00 8.62836120e+00 + 8.64910132e+00 8.66307559e+00 8.67010859e+00 8.94716329e+00 + 8.97960195e+00 1.52061443e+01 1.52456212e+01 1.52654622e+01 + 1.76652620e+01 1.78299914e+01 1.78765736e+01 1.96865033e+01 + 1.97199030e+01 1.97423487e+01 1.97536261e+01 3.02648375e+01 + 3.03131474e+01 3.03374171e+01 3.56244815e+01 3.56761172e+01 + 3.70346761e+01 4.39089116e+01 4.39516982e+01 4.39803829e+01 + 4.39947737e+01 6.12817603e+01 6.13311577e+01 6.13559552e+01 + 7.21843173e+01 7.22348541e+01 7.69774494e+01 1.51810185e+02 + 1.51851474e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827319e+02 3.04587709e+02 3.15791110e+02 3.15821445e+02 + 4.58656634e+02 4.58678906e+02 4.58690051e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600013e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664079e-02 1.09522789e-01 3.10514634e-01 7.10999066e-01 + 7.18763122e-01 7.88094639e-01 1.81038447e+00 1.98060776e+00 + 1.99497494e+00 3.05760212e+00 3.07296507e+00 3.08071580e+00 + 3.94922453e+00 4.38735562e+00 4.40866985e+00 7.34072952e+00 + 7.36834825e+00 7.38222624e+00 8.39821181e+00 8.62836120e+00 + 8.64910132e+00 8.66307559e+00 8.67010859e+00 8.94716329e+00 + 8.97960195e+00 1.52061443e+01 1.52456212e+01 1.52654622e+01 + 1.76652620e+01 1.78299914e+01 1.78765736e+01 1.96865033e+01 + 1.97199030e+01 1.97423487e+01 1.97536261e+01 3.02648375e+01 + 3.03131474e+01 3.03374171e+01 3.56244815e+01 3.56761172e+01 + 3.70346761e+01 4.39089116e+01 4.39516982e+01 4.39803829e+01 + 4.39947737e+01 6.12817603e+01 6.13311577e+01 6.13559552e+01 + 7.21843173e+01 7.22348541e+01 7.69774494e+01 1.51810185e+02 + 1.51851474e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827319e+02 3.04587709e+02 3.15791110e+02 3.15821445e+02 + 4.58656634e+02 4.58678906e+02 4.58690051e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600013e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521688933375593 LUMO = 0.0702054051807783 + mo_energy = [-5.21688933e-01 7.02054052e-02 2.68981136e-01 7.15956166e-01 + 7.19313667e-01 7.43213578e-01 1.77477237e+00 1.98945361e+00 + 1.99674625e+00 3.06622125e+00 3.07780380e+00 3.08168794e+00 + 3.93579667e+00 4.40055654e+00 4.41138482e+00 7.35624245e+00 + 7.37701667e+00 7.38396418e+00 8.41085955e+00 8.63956312e+00 + 8.65694697e+00 8.66746757e+00 8.67098990e+00 8.96715932e+00 + 8.98383710e+00 1.52283165e+01 1.52580138e+01 1.52679472e+01 + 1.76978525e+01 1.78577061e+01 1.78837490e+01 1.97045551e+01 + 1.97325109e+01 1.97493928e+01 1.97550383e+01 3.02919742e+01 + 3.03283069e+01 3.03404562e+01 3.56569722e+01 3.56824546e+01 + 3.70800465e+01 4.39320520e+01 4.39678175e+01 4.39893733e+01 + 4.39965748e+01 6.13095140e+01 6.13466484e+01 6.13590595e+01 + 7.22159345e+01 7.22411529e+01 7.70231559e+01 1.51836024e+02 + 1.51856616e+02 1.55785892e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810051e+02 3.15825248e+02 + 4.58669160e+02 4.58685871e+02 4.58691445e+02 5.81692821e+02 + 6.42162355e+02 6.42172484e+02 8.84578090e+02 8.84590616e+02 + 8.84598133e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093766 2S+1 = 3.0062446 +E1 = -103.25198520505782 Ecoul = 28.433005788864566 +cycle= 9 E= -74.8189794161933 delta_E= -9.89e-11 |g|= 1.25e-06 |ddm|= 1.03e-05 + CPU time for cycle= 9 117.60 sec, wall time 29.66 sec +diis-norm(errvec)=1.76387e-06 +diis-c [-4.11323925e-13 1.25198806e+00 -1.74456347e-05 1.09532860e-04 + -5.61562510e-04 2.44984966e-03 -1.31181459e-02 5.02834601e-02 + -2.91133747e-01] +alpha HOMO (B3u) = -0.611620370794694 LUMO (B1u) = 0.0666310924371034 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182882196089 LUMO = 0.087266895483447 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668955e-02 2.82938522e-01 + 2.90331886e-01 4.60788893e-01 8.20979209e-01 8.45090127e-01 + 1.33027196e+00 1.34219203e+00 1.34627163e+00 1.51936584e+00 + 1.84170011e+00 1.88754857e+00 3.41562611e+00 3.44404807e+00 + 3.45370711e+00 3.82697699e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393552e+00 5.04606661e+00 5.05013801e+00 + 7.15443872e+00 7.20107170e+00 7.21677928e+00 7.70902623e+00 + 7.78236006e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992871e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454221e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429088e-01 8.38724783e-01 1.33717262e+00 1.34524595e+00 + 1.87537564e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491698e+00 5.04099699e+00 5.04911884e+00 7.18157313e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838525e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393684e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429088e-01 8.38724783e-01 1.33717262e+00 1.34524595e+00 + 1.87537564e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491698e+00 5.04099699e+00 5.04911884e+00 7.18157313e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838525e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393684e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979209e-01 1.33027196e+00 1.34219203e+00 + 1.84170011e+00 3.41562611e+00 3.44404807e+00 3.82697699e+00 + 5.01398436e+00 5.03393552e+00 5.04606661e+00 7.15443872e+00 + 7.20107170e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992871e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091486e-01 1.97359940e+00 3.06143710e+00 3.07529766e+00 + 4.36026972e+00 7.33854896e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046081e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720411e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061892403211 LUMO = 0.0666310924371034 + mo_energy = [-7.11061892e-01 6.66310924e-02 2.53688291e-01 7.03734880e-01 + 7.07507879e-01 7.19467181e-01 1.71107093e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001738e+00 4.32870366e+00 4.38020923e+00 7.31837165e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288276e+00 8.65880637e+00 8.66683997e+00 8.86769237e+00 + 8.93757327e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061892403451 LUMO = 0.0666310924373112 + mo_energy = [-7.11061892e-01 6.66310924e-02 2.53688291e-01 7.03734880e-01 + 7.07507879e-01 7.19467181e-01 1.71107093e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001738e+00 4.32870366e+00 4.38020923e+00 7.31837165e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288276e+00 8.65880637e+00 8.66683997e+00 8.86769237e+00 + 8.93757327e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620370794694 LUMO = 0.0694640682595779 + mo_energy = [-6.11620371e-01 6.94640683e-02 2.63940204e-01 7.14091486e-01 + 7.16991070e-01 7.31467796e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143710e+00 3.07529766e+00 3.07997452e+00 + 3.90747129e+00 4.36026972e+00 4.38715476e+00 7.33854896e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046081e+00 + 8.94706723e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720411e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554611949404 LUMO = 0.0927627954209752 + mo_energy = [-2.06292099e+01 -1.07554612e+00 9.27627954e-02 2.87273272e-01 + 2.90902772e-01 4.85460878e-01 8.56521426e-01 8.59194689e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419552e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979063e+00 3.94077297e+00 3.94743143e+00 4.26728822e+00 + 5.02089614e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102802e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177635e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764009e+01 3.30120512e+01 + 3.30376795e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616225e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274127e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908142e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106917e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325787e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908142e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106917e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325787e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273272e-01 8.59194689e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089614e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102802e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764009e+01 3.30120512e+01 + 3.30376795e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274127e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956222e-01 1.98945368e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956325e+00 + 8.65694705e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045552e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664495e-02 1.09522832e-01 3.10514681e-01 7.10999144e-01 + 7.18763160e-01 7.88094735e-01 1.81038458e+00 1.98060787e+00 + 1.99497498e+00 3.05760226e+00 3.07296513e+00 3.08071582e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072965e+00 + 7.36834835e+00 7.38222632e+00 8.39821195e+00 8.62836135e+00 + 8.64910142e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960212e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536262e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803832e+01 + 4.39947740e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664495e-02 1.09522832e-01 3.10514681e-01 7.10999144e-01 + 7.18763160e-01 7.88094735e-01 1.81038458e+00 1.98060787e+00 + 1.99497498e+00 3.05760226e+00 3.07296513e+00 3.08071582e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072965e+00 + 7.36834835e+00 7.38222632e+00 8.39821195e+00 8.62836135e+00 + 8.64910142e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960212e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536262e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803832e+01 + 4.39947740e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689776555646 LUMO = 0.0702053846379934 + mo_energy = [-5.21689777e-01 7.02053846e-02 2.68981079e-01 7.15956222e-01 + 7.19313696e-01 7.43213487e-01 1.77477227e+00 1.98945368e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085970e+00 8.63956325e+00 + 8.65694705e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045552e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198574673729 Ecoul = 28.433006330541975 +cycle= 10 E= -74.8189794161953 delta_E= -2.06e-12 |g|= 8.76e-08 |ddm|= 2.06e-06 + CPU time for cycle= 10 118.29 sec, wall time 29.82 sec +diis-norm(errvec)=1.23898e-07 +diis-c [-5.81831609e-15 -1.12312554e-01 1.10198554e+00 3.70224862e-06 + -2.17623314e-05 7.55573120e-05 -2.54856831e-04 2.52490021e-04 + 1.02718791e-02] +alpha HOMO (B3u) = -0.611620380769188 LUMO (B2u) = 0.0666310929666444 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828822366725 LUMO = 0.0872668926565718 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668927e-02 2.82938522e-01 + 2.90331882e-01 4.60788891e-01 8.20979211e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170011e+00 1.88754856e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677928e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956191e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454221e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557549e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724784e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491698e+00 5.04099699e+00 5.04911884e+00 7.18157313e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838525e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955639e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393684e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724784e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491698e+00 5.04099699e+00 5.04911884e+00 7.18157313e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838525e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955639e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393684e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979211e-01 1.33027196e+00 1.34219203e+00 + 1.84170011e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956191e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557549e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026972e+00 7.33854896e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046081e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061871676597 LUMO = 0.0666310929668466 + mo_energy = [-7.11061872e-01 6.66310930e-02 2.53688293e-01 7.03734885e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001738e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683997e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275733e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061871676681 LUMO = 0.0666310929666444 + mo_energy = [-7.11061872e-01 6.66310930e-02 2.53688293e-01 7.03734885e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001738e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683997e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275733e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620380769188 LUMO = 0.0694640671855335 + mo_energy = [-6.11620381e-01 6.94640672e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026972e+00 4.38715476e+00 7.33854896e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046081e+00 + 8.94706723e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.0755461124658 LUMO = 0.0927627969492646 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627969e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521434e-01 8.59194690e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419552e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743142e+00 4.26728822e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475424e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376795e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106917e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106917e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194690e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743142e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475424e+01 3.29764008e+01 3.30120512e+01 + 3.30376795e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956223e-01 1.98945368e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045552e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569724e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664500e-02 1.09522829e-01 3.10514679e-01 7.10999147e-01 + 7.18763161e-01 7.88094735e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071582e+00 + 3.94922463e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222632e+00 8.39821194e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716338e+00 + 8.97960212e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803832e+01 + 4.39947740e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664500e-02 1.09522829e-01 3.10514679e-01 7.10999147e-01 + 7.18763161e-01 7.88094735e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071582e+00 + 3.94922463e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222632e+00 8.39821194e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716338e+00 + 8.97960212e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803832e+01 + 4.39947740e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689788943426 LUMO = 0.0702053832953171 + mo_energy = [-5.21689789e-01 7.02053833e-02 2.68981074e-01 7.15956223e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945368e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085970e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045552e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569724e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198581150683 Ecoul = 28.433006395311537 +cycle= 11 E= -74.8189794161953 delta_E= 2.84e-14 |g|= 1.07e-08 |ddm|= 8.03e-08 + CPU time for cycle= 11 118.84 sec, wall time 29.96 sec +diis-norm(errvec)=1.51844e-08 +Linear dependence found in DIIS error vectors. +diis-c [-1.77979042e-15 -5.47056237e-02 4.98186490e-01 5.51074186e-01 + 9.90404223e-08 1.22614348e-06 -1.58924214e-05 -1.33950485e-04 + 5.59346571e-03] +alpha HOMO (B3u) = -0.611620380567439 LUMO (B1u) = 0.0666310930148201 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828822196865 LUMO = 0.0872668927473196 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668927e-02 2.82938522e-01 + 2.90331882e-01 4.60788892e-01 8.20979212e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170011e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677928e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454221e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838525e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393684e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838525e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393684e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979212e-01 1.33027196e+00 1.34219203e+00 + 1.84170011e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.71106186998427 LUMO = 0.0666310930148201 + mo_energy = [-7.11061870e-01 6.66310930e-02 2.53688293e-01 7.03734885e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001738e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683997e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061869983802 LUMO = 0.066631093015492 + mo_energy = [-7.11061870e-01 6.66310930e-02 2.53688293e-01 7.03734885e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001738e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683997e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620380567439 LUMO = 0.069464067135185 + mo_energy = [-6.11620381e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706723e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554611058668 LUMO = 0.0927627970455673 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627970e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521435e-01 8.59194690e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475424e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106917e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106917e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194690e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475424e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956223e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569724e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664503e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763161e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716338e+00 + 8.97960212e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803832e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664503e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763161e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716338e+00 + 8.97960212e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803832e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689786953607 LUMO = 0.0702053832636012 + mo_energy = [-5.21689787e-01 7.02053833e-02 2.68981074e-01 7.15956223e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085970e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569724e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580932857 Ecoul = 28.43300639313327 +cycle= 12 E= -74.8189794161953 delta_E= -1.42e-14 |g|= 6.23e-09 |ddm|= 1.95e-09 + CPU time for cycle= 12 116.64 sec, wall time 29.42 sec +diis-norm(errvec)=8.80796e-09 +Linear dependence found in DIIS error vectors. +diis-c [-9.17767881e-16 -3.70943622e-02 3.21218816e-01 3.55355034e-01 + 3.56726122e-01 9.40525775e-07 -7.88568394e-06 -1.09062314e-04 + 3.91039795e-03] +alpha HOMO (B3u) = -0.611620380146615 LUMO (B2u) = 0.066631093030378 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828822108234 LUMO = 0.0872668927718206 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979212e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170011e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677928e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454221e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979212e-01 1.33027196e+00 1.34219203e+00 + 1.84170011e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061869101222 LUMO = 0.0666310930305206 + mo_energy = [-7.11061869e-01 6.66310930e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001738e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683997e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061869101775 LUMO = 0.066631093030378 + mo_energy = [-7.11061869e-01 6.66310930e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001738e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683997e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620380146615 LUMO = 0.0694640671161012 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706723e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610982977 LUMO = 0.0927627970907878 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627971e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521435e-01 8.59194690e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475424e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194690e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475424e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956223e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664504e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763161e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664504e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763161e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689786395815 LUMO = 0.0702053832526091 + mo_energy = [-5.21689786e-01 7.02053833e-02 2.68981074e-01 7.15956223e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085970e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580788899 Ecoul = 28.433006391693695 +cycle= 13 E= -74.8189794161953 delta_E= 1.42e-14 |g|= 4.45e-09 |ddm|= 7.13e-10 + CPU time for cycle= 13 118.21 sec, wall time 29.81 sec +diis-norm(errvec)=6.29705e-09 +Linear dependence found in DIIS error vectors. +diis-c [-5.00192107e-16 -2.85885123e-02 2.36530763e-01 2.62237323e-01 + 2.63236493e-01 2.63590788e-01 3.21464058e-07 -1.07075668e-04 + 3.09989889e-03] +alpha HOMO (B3u) = -0.611620380154609 LUMO (B2u) = 0.0666310930350944 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828822090773 LUMO = 0.0872668927759582 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979212e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170011e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677928e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454221e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979212e-01 1.33027196e+00 1.34219203e+00 + 1.84170011e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061868915301 LUMO = 0.0666310930357484 + mo_energy = [-7.11061869e-01 6.66310930e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061868914979 LUMO = 0.0666310930350944 + mo_energy = [-7.11061869e-01 6.66310930e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620380154609 LUMO = 0.0694640671070665 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610950949 LUMO = 0.092762797110399 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627971e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521435e-01 8.59194690e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475424e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194690e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475424e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956223e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664504e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763161e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664504e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763161e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689786132738 LUMO = 0.0702053832496845 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956223e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085970e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580778624 Ecoul = 28.43300639159095 +cycle= 14 E= -74.8189794161953 delta_E= 0 |g|= 3.62e-09 |ddm|= 3.82e-10 + CPU time for cycle= 14 116.74 sec, wall time 29.36 sec +diis-norm(errvec)=5.11411e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.66431791e-16 -2.30605683e-02 1.86860084e-01 2.07726432e-01 + 2.08476434e-01 2.08728961e-01 2.08843841e-01 -8.60956073e-05 + 2.51091281e-03] +alpha HOMO (B3u) = -0.611620380064601 LUMO (B2u) = 0.0666310930406296 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828822061631 LUMO = 0.0872668927832674 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979212e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170011e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677928e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454221e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292037e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979212e-01 1.33027196e+00 1.34219203e+00 + 1.84170011e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061868597703 LUMO = 0.0666310930409007 + mo_energy = [-7.11061869e-01 6.66310930e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061868597323 LUMO = 0.0666310930406296 + mo_energy = [-7.11061869e-01 6.66310930e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620380064601 LUMO = 0.0694640671001488 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610929829 LUMO = 0.0927627971224986 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627971e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194690e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475424e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194690e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475424e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956223e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664505e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763161e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664505e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763161e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785922648 LUMO = 0.0702053832457566 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956223e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085970e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580722541 Ecoul = 28.433006391030126 +cycle= 15 E= -74.8189794161953 delta_E= 1.42e-14 |g|= 3.02e-09 |ddm|= 2.42e-10 + CPU time for cycle= 15 115.18 sec, wall time 29.07 sec +diis-norm(errvec)=4.27409e-09 +Linear dependence found in DIIS error vectors. +diis-c [-1.19873076e-15 -1.56510239e-02 1.56867135e-01 1.71092480e-01 + 1.71447905e-01 1.71578860e-01 1.71644042e-01 1.71683440e-01 + 1.33716191e-03] +alpha HOMO (B3u) = -0.611620377726535 LUMO (B1u) = 0.066631093041003 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821966734 LUMO = 0.0872668927602201 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061868198759 LUMO = 0.066631093041003 + mo_energy = [-7.11061868e-01 6.66310930e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061868199367 LUMO = 0.0666310930417923 + mo_energy = [-7.11061868e-01 6.66310930e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437027e+00 7.37259457e+00 8.31112581e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620377726535 LUMO = 0.0694640671188222 + mo_energy = [-6.11620378e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610935933 LUMO = 0.0927627971874152 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194690e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194690e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.52168978725193 LUMO = 0.0702053832278165 + mo_energy = [-5.21689787e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085970e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580638347 Ecoul = 28.43300639018824 +cycle= 16 E= -74.8189794161952 delta_E= 4.26e-14 |g|= 3.28e-09 |ddm|= 4.85e-09 + CPU time for cycle= 16 118.17 sec, wall time 29.81 sec +diis-norm(errvec)=4.64288e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.71098628e-16 -6.38368230e-03 1.38232463e-01 1.44592850e-01 + 1.44668177e-01 1.44701925e-01 1.44715328e-01 1.44725389e-01 + 1.44747550e-01] +alpha HOMO (B3u) = -0.611620378961346 LUMO (B2u) = 0.0666310930562345 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821945501 LUMO = 0.0872668928371788 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867819834 LUMO = 0.0666310930565341 + mo_energy = [-7.11061868e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867819798 LUMO = 0.0666310930562345 + mo_energy = [-7.11061868e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576703e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620378961346 LUMO = 0.0694640670981408 + mo_energy = [-6.11620379e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610893017 LUMO = 0.0927627971980626 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689786780427 LUMO = 0.0702053832224726 + mo_energy = [-5.21689787e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085970e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580586465 Ecoul = 28.433006389669373 +cycle= 17 E= -74.8189794161953 delta_E= -4.26e-14 |g|= 3.27e-09 |ddm|= 3.9e-09 + CPU time for cycle= 17 118.86 sec, wall time 29.98 sec +diis-norm(errvec)=4.63041e-09 +Linear dependence found in DIIS error vectors. +diis-c [ 2.54562284e-16 1.50302894e-01 -3.22546348e-02 1.36519416e-01 + 1.45013181e-01 1.48258051e-01 1.49942685e-01 1.51017857e-01 + 1.51200550e-01] +alpha HOMO (B3u) = -0.611620379054331 LUMO (B1u) = 0.066631093067078 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821905279 LUMO = 0.0872668927989225 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724786e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724786e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061866926146 LUMO = 0.066631093067078 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061866926027 LUMO = 0.0666310930672955 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379054331 LUMO = 0.0694640670709298 + mo_energy = [-6.11620379e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610855337 LUMO = 0.0927627972060878 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664507e-02 1.09522831e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664507e-02 1.09522831e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785800478 LUMO = 0.0702053832146109 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2519858049051 Ecoul = 28.433006388709817 +cycle= 18 E= -74.8189794161953 delta_E= -1.42e-14 |g|= 9.37e-10 |ddm|= 1.19e-09 + CPU time for cycle= 18 116.27 sec, wall time 29.35 sec +diis-norm(errvec)=1.3256e-09 +Linear dependence found in DIIS error vectors. +diis-c [-3.91945375e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379245864 LUMO (B1u) = 0.0666310930596885 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821932648 LUMO = 0.0872668928181409 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867436456 LUMO = 0.0666310930596885 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867436556 LUMO = 0.0666310930598987 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379245864 LUMO = 0.0694640670822157 + mo_energy = [-6.11620379e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.0755461086677 LUMO = 0.0927627971714589 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785562164 LUMO = 0.0702053832277367 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580499878 Ecoul = 28.433006388803463 +cycle= 19 E= -74.8189794161953 delta_E= -2.84e-14 |g|= 1.15e-09 |ddm|= 1.09e-09 + CPU time for cycle= 19 118.44 sec, wall time 29.91 sec +diis-norm(errvec)=1.62618e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379375238 LUMO (B1u) = 0.0666310930614317 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821935972 LUMO = 0.087266892816563 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867442723 LUMO = 0.0666310930614317 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867442625 LUMO = 0.066631093061934 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379375238 LUMO = 0.0694640670774372 + mo_energy = [-6.11620379e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610872389 LUMO = 0.0927627971762807 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785632173 LUMO = 0.0702053832242402 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580544597 Ecoul = 28.43300638925072 +cycle= 20 E= -74.8189794161952 delta_E= 7.11e-14 |g|= 8.5e-10 |ddm|= 1.7e-10 + CPU time for cycle= 20 119.17 sec, wall time 30.03 sec +diis-norm(errvec)=1.20229e-09 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379423991 LUMO (B2u) = 0.0666310930625207 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821936721 LUMO = 0.0872668928152584 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867440642 LUMO = 0.0666310930626697 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.71106186744085 LUMO = 0.0666310930625207 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379423991 LUMO = 0.0694640670749911 + mo_energy = [-6.11620379e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610877479 LUMO = 0.0927627971781154 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785706286 LUMO = 0.0702053832210062 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580571282 Ecoul = 28.433006389517494 +cycle= 21 E= -74.8189794161953 delta_E= -8.53e-14 |g|= 6.79e-10 |ddm|= 2.11e-10 + CPU time for cycle= 21 116.53 sec, wall time 29.40 sec +diis-norm(errvec)=9.60921e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379447705 LUMO (B1u) = 0.0666310930638691 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821936178 LUMO = 0.0872668928151473 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867430563 LUMO = 0.0666310930638691 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867430903 LUMO = 0.0666310930639083 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145362e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379447705 LUMO = 0.069464067073716 + mo_energy = [-6.11620379e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610881021 LUMO = 0.0927627971798914 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785761846 LUMO = 0.0702053832194893 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2519858058765 Ecoul = 28.43300638968115 +cycle= 22 E= -74.8189794161953 delta_E= -1.42e-14 |g|= 5.6e-10 |ddm|= 1.56e-10 + CPU time for cycle= 22 117.80 sec, wall time 29.68 sec +diis-norm(errvec)=7.91897e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379458727 LUMO (B2u) = 0.066631093064102 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821935125 LUMO = 0.0872668928139839 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867416474 LUMO = 0.0666310930648919 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867415985 LUMO = 0.066631093064102 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379458727 LUMO = 0.0694640670714451 + mo_energy = [-6.11620379e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885149 LUMO = 0.0927627971811728 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785823099 LUMO = 0.0702053832176513 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580601338 Ecoul = 28.433006389818075 +cycle= 23 E= -74.8189794161953 delta_E= 4.26e-14 |g|= 4.65e-10 |ddm|= 1.9e-10 + CPU time for cycle= 23 118.88 sec, wall time 29.97 sec +diis-norm(errvec)=6.57344e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379458296 LUMO (B2u) = 0.0666310930649811 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821933282 LUMO = 0.0872668928136461 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867398688 LUMO = 0.0666310930653171 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867398493 LUMO = 0.0666310930649811 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379458296 LUMO = 0.0694640670709164 + mo_energy = [-6.11620379e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610888627 LUMO = 0.0927627971835722 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785881561 LUMO = 0.070205383215994 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580611789 Ecoul = 28.433006389922557 +cycle= 24 E= -74.8189794161953 delta_E= -2.84e-14 |g|= 3.94e-10 |ddm|= 1.59e-10 + CPU time for cycle= 24 117.28 sec, wall time 29.57 sec +diis-norm(errvec)=5.57837e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379577051 LUMO (B2u) = 0.0666310930660085 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182882193457 LUMO = 0.0872668928156382 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867376241 LUMO = 0.0666310930666208 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867376174 LUMO = 0.0666310930660085 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379577051 LUMO = 0.0694640670679823 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610887067 LUMO = 0.0927627971827376 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785811077 LUMO = 0.0702053832152338 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2519858061386 Ecoul = 28.433006389943337 +cycle= 25 E= -74.8189794161953 delta_E= 5.68e-14 |g|= 2.89e-10 |ddm|= 2.14e-10 + CPU time for cycle= 25 117.40 sec, wall time 29.59 sec +diis-norm(errvec)=4.08164e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379613264 LUMO (B1u) = 0.066631093066639 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182882193488 LUMO = 0.0872668928147699 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867363399 LUMO = 0.066631093066639 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867363395 LUMO = 0.0666310930671246 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379613264 LUMO = 0.0694640670672542 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610886988 LUMO = 0.0927627971808816 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785769085 LUMO = 0.070205383215708 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580614415 Ecoul = 28.433006389948837 +cycle= 26 E= -74.8189794161953 delta_E= -2.84e-14 |g|= 1.96e-10 |ddm|= 4.12e-11 + CPU time for cycle= 26 119.16 sec, wall time 29.97 sec +diis-norm(errvec)=2.77725e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379614164 LUMO (B2u) = 0.0666310930667616 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821933688 LUMO = 0.087266892816491 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867356579 LUMO = 0.0666310930669029 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867356453 LUMO = 0.0666310930667616 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379614164 LUMO = 0.0694640670671095 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885371 LUMO = 0.0927627971806858 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785737981 LUMO = 0.0702053832153546 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580609424 Ecoul = 28.433006389898942 +cycle= 27 E= -74.8189794161953 delta_E= 0 |g|= 1.79e-10 |ddm|= 4.89e-11 + CPU time for cycle= 27 118.17 sec, wall time 29.81 sec +diis-norm(errvec)=2.52846e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379610536 LUMO (B1u) = 0.0666310930667423 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821931728 LUMO = 0.0872668928175053 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867332882 LUMO = 0.0666310930667423 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867333065 LUMO = 0.0666310930678799 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379610536 LUMO = 0.0694640670665035 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610884653 LUMO = 0.0927627971816249 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785735648 LUMO = 0.0702053832151607 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580607868 Ecoul = 28.433006389883367 +cycle= 28 E= -74.8189794161953 delta_E= 0 |g|= 1.43e-10 |ddm|= 4.99e-11 + CPU time for cycle= 28 117.09 sec, wall time 29.52 sec +diis-norm(errvec)=2.02682e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379609904 LUMO (B1u) = 0.0666310930674357 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821930407 LUMO = 0.0872668928181702 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867316912 LUMO = 0.0666310930674357 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867317071 LUMO = 0.0666310930676313 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379609904 LUMO = 0.0694640670658162 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610884413 LUMO = 0.0927627971823461 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785736295 LUMO = 0.0702053832147376 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580606596 Ecoul = 28.433006389870712 +cycle= 29 E= -74.8189794161952 delta_E= 5.68e-14 |g|= 1.18e-10 |ddm|= 7.13e-11 + CPU time for cycle= 29 118.12 sec, wall time 29.77 sec +diis-norm(errvec)=1.66626e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379612457 LUMO (B2u) = 0.0666310930675636 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821929533 LUMO = 0.0872668928185021 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.71106186730571 LUMO = 0.0666310930680729 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867305069 LUMO = 0.0666310930675636 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379612457 LUMO = 0.0694640670652755 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610884413 LUMO = 0.0927627971828704 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785736452 LUMO = 0.0702053832150818 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580606607 Ecoul = 28.43300638987077 +cycle= 30 E= -74.8189794161953 delta_E= -5.68e-14 |g|= 9.98e-11 |ddm|= 3.3e-11 + CPU time for cycle= 30 117.27 sec, wall time 29.48 sec +diis-norm(errvec)=1.41176e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379618126 LUMO (B1u) = 0.0666310930680368 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821929103 LUMO = 0.0872668928181732 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867297228 LUMO = 0.0666310930680368 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867297277 LUMO = 0.0666310930684149 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379618126 LUMO = 0.0694640670651797 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610884459 LUMO = 0.092762797183546 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785735765 LUMO = 0.070205383214039 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580606627 Ecoul = 28.433006389871018 +cycle= 31 E= -74.8189794161952 delta_E= 5.68e-14 |g|= 8e-11 |ddm|= 2.88e-11 + CPU time for cycle= 31 117.00 sec, wall time 29.53 sec +diis-norm(errvec)=1.13201e-10 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379625914 LUMO (B1u) = 0.0666310930682945 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928839 LUMO = 0.0872668928184829 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867292331 LUMO = 0.0666310930682945 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867292123 LUMO = 0.0666310930690979 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379625914 LUMO = 0.0694640670658946 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610884494 LUMO = 0.0927627971831766 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785731862 LUMO = 0.0702053832138443 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2519858060675 Ecoul = 28.433006389872233 +cycle= 32 E= -74.8189794161953 delta_E= -1.42e-14 |g|= 6.54e-11 |ddm|= 4.27e-11 + CPU time for cycle= 32 118.10 sec, wall time 29.76 sec +diis-norm(errvec)=9.24536e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379638014 LUMO (B1u) = 0.0666310930682989 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928931 LUMO = 0.087266892818641 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867288795 LUMO = 0.0666310930682989 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867289416 LUMO = 0.0666310930685042 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379638014 LUMO = 0.0694640670651054 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610884518 LUMO = 0.0927627971835309 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726404 LUMO = 0.070205383214216 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580607008 Ecoul = 28.43300638987482 +cycle= 33 E= -74.8189794161953 delta_E= 0 |g|= 5.42e-11 |ddm|= 3.16e-11 + CPU time for cycle= 33 117.58 sec, wall time 29.68 sec +diis-norm(errvec)=7.67124e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379643354 LUMO (B2u) = 0.0666310930681944 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821929065 LUMO = 0.0872668928176902 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867287069 LUMO = 0.0666310930687014 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867287573 LUMO = 0.0666310930681944 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379643354 LUMO = 0.0694640670645101 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610884631 LUMO = 0.0927627971828052 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785724826 LUMO = 0.0702053832135595 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580607558 Ecoul = 28.43300638988022 +cycle= 34 E= -74.8189794161954 delta_E= -9.95e-14 |g|= 4.59e-11 |ddm|= 2.23e-11 + CPU time for cycle= 34 117.20 sec, wall time 29.51 sec +diis-norm(errvec)=6.49054e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379647233 LUMO (B1u) = 0.0666310930681062 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821929002 LUMO = 0.087266892818702 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867285774 LUMO = 0.0666310930681062 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867286235 LUMO = 0.066631093068921 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379647233 LUMO = 0.0694640670646578 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610884801 LUMO = 0.0927627971832084 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785725524 LUMO = 0.070205383213735 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608017 Ecoul = 28.433006389884902 +cycle= 35 E= -74.8189794161953 delta_E= 8.53e-14 |g|= 4.12e-11 |ddm|= 2.93e-11 + CPU time for cycle= 35 119.01 sec, wall time 30.02 sec +diis-norm(errvec)=5.82274e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379649408 LUMO (B1u) = 0.0666310930682018 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928935 LUMO = 0.0872668928179807 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867283384 LUMO = 0.0666310930682018 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867283829 LUMO = 0.0666310930691789 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379649408 LUMO = 0.0694640670650432 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.0755461088496 LUMO = 0.0927627971830973 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726436 LUMO = 0.0702053832134007 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608281 Ecoul = 28.433006389887595 +cycle= 36 E= -74.8189794161952 delta_E= 5.68e-14 |g|= 3.55e-11 |ddm|= 2.24e-11 + CPU time for cycle= 36 117.95 sec, wall time 29.77 sec +diis-norm(errvec)=5.02624e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379651472 LUMO (B1u) = 0.0666310930679967 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182882192888 LUMO = 0.0872668928183849 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867281325 LUMO = 0.0666310930679967 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867281486 LUMO = 0.0666310930686316 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379651472 LUMO = 0.0694640670647308 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885003 LUMO = 0.0927627971832253 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785727158 LUMO = 0.0702053832133824 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608306 Ecoul = 28.433006389887687 +cycle= 37 E= -74.8189794161954 delta_E= -1.42e-13 |g|= 3.38e-11 |ddm|= 3.41e-11 + CPU time for cycle= 37 116.52 sec, wall time 29.39 sec +diis-norm(errvec)=4.76963e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379653019 LUMO (B1u) = 0.0666310930683892 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928734 LUMO = 0.0872668928189203 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867279481 LUMO = 0.0666310930683892 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867279877 LUMO = 0.0666310930684113 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379653019 LUMO = 0.0694640670646876 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885051 LUMO = 0.0927627971831847 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785727354 LUMO = 0.0702053832136149 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608571 Ecoul = 28.433006389890444 +cycle= 38 E= -74.8189794161953 delta_E= 8.53e-14 |g|= 2.89e-11 |ddm|= 3.77e-11 + CPU time for cycle= 38 118.80 sec, wall time 29.96 sec +diis-norm(errvec)=4.0866e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162037965504 LUMO (B2u) = 0.0666310930686058 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928589 LUMO = 0.0872668928183767 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867277582 LUMO = 0.0666310930688769 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867278034 LUMO = 0.0666310930686058 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.61162037965504 LUMO = 0.0694640670645928 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885112 LUMO = 0.0927627971838612 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726633 LUMO = 0.0702053832141393 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608202 Ecoul = 28.433006389886728 +cycle= 39 E= -74.8189794161953 delta_E= -1.42e-14 |g|= 3.18e-11 |ddm|= 2.6e-11 + CPU time for cycle= 39 118.21 sec, wall time 29.88 sec +diis-norm(errvec)=4.4819e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379657113 LUMO (B2u) = 0.0666310930684772 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928649 LUMO = 0.0872668928191693 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867276557 LUMO = 0.066631093068717 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.71106186727696 LUMO = 0.0666310930684772 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379657113 LUMO = 0.069464067064493 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885161 LUMO = 0.0927627971835753 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.5216897857266 LUMO = 0.0702053832133228 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608424 Ecoul = 28.433006389888945 +cycle= 40 E= -74.8189794161953 delta_E= 0 |g|= 2.56e-11 |ddm|= 1.81e-11 + CPU time for cycle= 40 116.87 sec, wall time 29.47 sec +diis-norm(errvec)=3.62448e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379657762 LUMO (B2u) = 0.0666310930683615 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928582 LUMO = 0.0872668928182294 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.71106186727524 LUMO = 0.0666310930690749 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867275788 LUMO = 0.0666310930683615 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379657762 LUMO = 0.0694640670642742 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885098 LUMO = 0.0927627971830215 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726025 LUMO = 0.0702053832140393 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608304 Ecoul = 28.43300638988775 +cycle= 41 E= -74.8189794161953 delta_E= 0 |g|= 2.27e-11 |ddm|= 2.59e-11 + CPU time for cycle= 41 119.09 sec, wall time 30.01 sec +diis-norm(errvec)=3.21051e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162037965881 LUMO (B1u) = 0.0666310930682017 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928471 LUMO = 0.0872668928184957 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867274231 LUMO = 0.0666310930682017 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867274976 LUMO = 0.0666310930686207 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.61162037965881 LUMO = 0.0694640670643982 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885175 LUMO = 0.0927627971833731 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785725362 LUMO = 0.0702053832140058 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2519858060833 Ecoul = 28.43300638988798 +cycle= 42 E= -74.8189794161953 delta_E= -2.84e-14 |g|= 2.2e-11 |ddm|= 2.77e-11 + CPU time for cycle= 42 119.99 sec, wall time 30.17 sec +diis-norm(errvec)=3.11775e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379659214 LUMO (B1u) = 0.0666310930688053 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928476 LUMO = 0.0872668928185881 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867273417 LUMO = 0.0666310930688053 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.71106186727436 LUMO = 0.0666310930688377 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379659214 LUMO = 0.0694640670644481 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885199 LUMO = 0.0927627971836473 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785725525 LUMO = 0.0702053832146346 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608424 Ecoul = 28.43300638988897 +cycle= 43 E= -74.8189794161953 delta_E= 5.68e-14 |g|= 2.36e-11 |ddm|= 2.92e-11 + CPU time for cycle= 43 117.42 sec, wall time 29.56 sec +diis-norm(errvec)=3.34506e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162037966008 LUMO (B1u) = 0.0666310930683094 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928422 LUMO = 0.0872668928185911 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867272671 LUMO = 0.0666310930683094 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867273033 LUMO = 0.0666310930687918 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.61162037966008 LUMO = 0.0694640670645051 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.0755461088516 LUMO = 0.0927627971830838 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785725981 LUMO = 0.0702053832135409 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608352 Ecoul = 28.433006389888263 +cycle= 44 E= -74.8189794161953 delta_E= 0 |g|= 2.27e-11 |ddm|= 3.82e-11 + CPU time for cycle= 44 119.28 sec, wall time 30.00 sec +diis-norm(errvec)=3.21102e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379660444 LUMO (B2u) = 0.0666310930689142 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928391 LUMO = 0.0872668928188645 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867272814 LUMO = 0.0666310930689162 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867272826 LUMO = 0.0666310930689142 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379660444 LUMO = 0.0694640670643157 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885216 LUMO = 0.09276279718297 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726012 LUMO = 0.0702053832134959 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608443 Ecoul = 28.433006389889094 +cycle= 45 E= -74.8189794161953 delta_E= -7.11e-14 |g|= 2.22e-11 |ddm|= 4.24e-11 + CPU time for cycle= 45 119.65 sec, wall time 30.09 sec +diis-norm(errvec)=3.12919e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379660906 LUMO (B2u) = 0.066631093067879 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928465 LUMO = 0.0872668928182693 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867272212 LUMO = 0.0666310930683504 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867272468 LUMO = 0.066631093067879 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379660906 LUMO = 0.0694640670638423 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885212 LUMO = 0.0927627971836704 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726315 LUMO = 0.0702053832128462 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608466 Ecoul = 28.433006389889414 +cycle= 46 E= -74.8189794161952 delta_E= 8.53e-14 |g|= 2.49e-11 |ddm|= 1.51e-11 + CPU time for cycle= 46 117.84 sec, wall time 29.63 sec +diis-norm(errvec)=3.53075e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379661355 LUMO (B2u) = 0.0666310930688673 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928435 LUMO = 0.0872668928195077 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.71106186727197 LUMO = 0.0666310930692374 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867271868 LUMO = 0.0666310930688673 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379661355 LUMO = 0.0694640670644742 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885203 LUMO = 0.0927627971832287 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726087 LUMO = 0.0702053832134595 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608291 Ecoul = 28.433006389887662 +cycle= 47 E= -74.8189794161952 delta_E= 0 |g|= 2.12e-11 |ddm|= 3.28e-11 + CPU time for cycle= 47 118.32 sec, wall time 29.85 sec +diis-norm(errvec)=2.98685e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379661685 LUMO (B1u) = 0.0666310930685029 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928371 LUMO = 0.0872668928189216 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867271538 LUMO = 0.0666310930685029 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867271516 LUMO = 0.0666310930688681 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379661685 LUMO = 0.0694640670641233 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885216 LUMO = 0.0927627971830901 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726203 LUMO = 0.0702053832140423 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608298 Ecoul = 28.433006389887737 +cycle= 48 E= -74.8189794161952 delta_E= 0 |g|= 2.23e-11 |ddm|= 4.2e-11 + CPU time for cycle= 48 120.03 sec, wall time 30.18 sec +diis-norm(errvec)=3.16346e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379661817 LUMO (B2u) = 0.0666310930690655 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928358 LUMO = 0.0872668928186634 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867271229 LUMO = 0.066631093069335 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867271844 LUMO = 0.0666310930690655 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379661817 LUMO = 0.0694640670638241 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885193 LUMO = 0.0927627971828056 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726468 LUMO = 0.070205383213975 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608313 Ecoul = 28.433006389887865 +cycle= 49 E= -74.8189794161953 delta_E= -1.42e-14 |g|= 2.28e-11 |ddm|= 1.11e-11 + CPU time for cycle= 49 119.34 sec, wall time 30.02 sec +diis-norm(errvec)=3.21451e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379662416 LUMO (B2u) = 0.0666310930684918 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928385 LUMO = 0.0872668928188824 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867271343 LUMO = 0.0666310930687084 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270974 LUMO = 0.0666310930684918 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379662416 LUMO = 0.069464067064149 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885258 LUMO = 0.0927627971833911 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726094 LUMO = 0.0702053832136669 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608357 Ecoul = 28.433006389888277 +cycle= 50 E= -74.8189794161953 delta_E= -2.84e-14 |g|= 2.24e-11 |ddm|= 3.3e-11 + CPU time for cycle= 50 118.49 sec, wall time 29.92 sec +diis-norm(errvec)=3.16195e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379662374 LUMO (B2u) = 0.0666310930687676 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.4182882192834 LUMO = 0.0872668928187593 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867271673 LUMO = 0.0666310930689816 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867271318 LUMO = 0.0666310930687676 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379662374 LUMO = 0.0694640670638491 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885253 LUMO = 0.0927627971830515 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.52168978572591 LUMO = 0.0702053832140424 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608352 Ecoul = 28.433006389888337 +cycle= 51 E= -74.8189794161952 delta_E= 9.95e-14 |g|= 1.92e-11 |ddm|= 2.16e-11 + CPU time for cycle= 51 117.65 sec, wall time 29.67 sec +diis-norm(errvec)=2.71549e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379662375 LUMO (B1u) = 0.0666310930684243 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928406 LUMO = 0.0872668928190275 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867270419 LUMO = 0.0666310930684243 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270771 LUMO = 0.0666310930688804 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379662375 LUMO = 0.0694640670642057 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885284 LUMO = 0.0927627971837337 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726443 LUMO = 0.070205383212997 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608645 Ecoul = 28.433006389891155 +cycle= 52 E= -74.8189794161953 delta_E= -1.14e-13 |g|= 2.53e-11 |ddm|= 2.32e-11 + CPU time for cycle= 52 118.33 sec, wall time 29.88 sec +diis-norm(errvec)=3.58377e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379662569 LUMO (B1u) = 0.0666310930684334 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928357 LUMO = 0.0872668928190963 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.7110618672708 LUMO = 0.0666310930684334 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.71106186727152 LUMO = 0.0666310930686193 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379662569 LUMO = 0.0694640670633705 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885263 LUMO = 0.0927627971835137 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726327 LUMO = 0.0702053832134014 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608378 Ecoul = 28.433006389888515 +cycle= 53 E= -74.8189794161953 delta_E= 4.26e-14 |g|= 1.85e-11 |ddm|= 3.22e-11 + CPU time for cycle= 53 116.16 sec, wall time 29.32 sec +diis-norm(errvec)=2.62588e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.61162037966323 LUMO (B1u) = 0.0666310930685497 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928394 LUMO = 0.0872668928182332 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.71106186727067 LUMO = 0.0666310930685497 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.71106186727073 LUMO = 0.0666310930689382 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.61162037966323 LUMO = 0.069464067064593 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885279 LUMO = 0.0927627971833614 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726515 LUMO = 0.0702053832128288 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608541 Ecoul = 28.433006389890192 +cycle= 54 E= -74.8189794161952 delta_E= 4.26e-14 |g|= 2.14e-11 |ddm|= 2.08e-11 + CPU time for cycle= 54 117.76 sec, wall time 29.68 sec +diis-norm(errvec)=3.02433e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379662215 LUMO (B1u) = 0.0666310930686409 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928405 LUMO = 0.0872668928181241 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867270529 LUMO = 0.0666310930686409 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270968 LUMO = 0.0666310930690996 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379662215 LUMO = 0.069464067064443 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885174 LUMO = 0.0927627971832525 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726022 LUMO = 0.0702053832130138 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608522 Ecoul = 28.433006389889968 +cycle= 55 E= -74.8189794161952 delta_E= -2.84e-14 |g|= 1.94e-11 |ddm|= 2.08e-11 + CPU time for cycle= 55 118.52 sec, wall time 29.92 sec +diis-norm(errvec)=2.7562e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379662472 LUMO (B1u) = 0.0666310930686316 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928302 LUMO = 0.0872668928185249 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867270676 LUMO = 0.0666310930686316 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270217 LUMO = 0.0666310930695457 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379662472 LUMO = 0.0694640670645349 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885309 LUMO = 0.0927627971832676 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726541 LUMO = 0.0702053832134469 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2519858060829 Ecoul = 28.433006389887623 +cycle= 56 E= -74.8189794161953 delta_E= -2.84e-14 |g|= 2.05e-11 |ddm|= 1.44e-11 + CPU time for cycle= 56 118.23 sec, wall time 29.82 sec +diis-norm(errvec)=2.89544e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379663033 LUMO (B2u) = 0.0666310930678826 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928395 LUMO = 0.0872668928185759 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867269936 LUMO = 0.0666310930688444 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270225 LUMO = 0.0666310930678826 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379663033 LUMO = 0.0694640670639233 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885326 LUMO = 0.0927627971830907 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726195 LUMO = 0.0702053832134971 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2519858060842 Ecoul = 28.433006389888952 +cycle= 57 E= -74.8189794161952 delta_E= 2.84e-14 |g|= 2.62e-11 |ddm|= 1.28e-11 + CPU time for cycle= 57 122.25 sec, wall time 30.83 sec +diis-norm(errvec)=3.71883e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379663147 LUMO (B2u) = 0.0666310930690521 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928355 LUMO = 0.0872668928190409 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867270347 LUMO = 0.0666310930692555 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270788 LUMO = 0.0666310930690521 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379663147 LUMO = 0.0694640670644775 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885306 LUMO = 0.0927627971834881 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726236 LUMO = 0.0702053832134719 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608313 Ecoul = 28.43300638988785 +cycle= 58 E= -74.8189794161953 delta_E= -2.84e-14 |g|= 2.12e-11 |ddm|= 3.5e-11 + CPU time for cycle= 58 123.18 sec, wall time 31.04 sec +diis-norm(errvec)=3.01558e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379663083 LUMO (B2u) = 0.0666310930688429 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928435 LUMO = 0.0872668928186272 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867269755 LUMO = 0.0666310930689938 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270487 LUMO = 0.0666310930688429 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379663083 LUMO = 0.0694640670645506 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885288 LUMO = 0.0927627971834423 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726022 LUMO = 0.0702053832138308 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608404 Ecoul = 28.43300638988879 +cycle= 59 E= -74.8189794161952 delta_E= 2.84e-14 |g|= 2.38e-11 |ddm|= 3.43e-11 + CPU time for cycle= 59 121.74 sec, wall time 30.70 sec +diis-norm(errvec)=3.37939e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379663418 LUMO (B1u) = 0.0666310930688482 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928346 LUMO = 0.087266892819559 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.71106186727089 LUMO = 0.0666310930688482 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270533 LUMO = 0.0666310930695297 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379663418 LUMO = 0.0694640670641594 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885267 LUMO = 0.0927627971831201 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726648 LUMO = 0.0702053832135669 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608327 Ecoul = 28.43300638988795 +cycle= 60 E= -74.8189794161953 delta_E= -7.11e-14 |g|= 2.65e-11 |ddm|= 1.6e-11 + CPU time for cycle= 60 120.47 sec, wall time 30.40 sec +diis-norm(errvec)=3.76215e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379662886 LUMO (B1u) = 0.0666310930687969 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928354 LUMO = 0.0872668928188193 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867270155 LUMO = 0.0666310930687969 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270242 LUMO = 0.0666310930690528 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379662886 LUMO = 0.0694640670644006 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885294 LUMO = 0.0927627971838821 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726679 LUMO = 0.0702053832140907 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608367 Ecoul = 28.43300638988841 +cycle= 61 E= -74.8189794161953 delta_E= 5.68e-14 |g|= 3.11e-11 |ddm|= 2.01e-11 + CPU time for cycle= 61 122.27 sec, wall time 30.86 sec +diis-norm(errvec)=4.38955e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379663322 LUMO (B1u) = 0.0666310930686818 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928358 LUMO = 0.0872668928183135 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867269893 LUMO = 0.0666310930686818 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270775 LUMO = 0.0666310930689437 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379663322 LUMO = 0.0694640670635953 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885295 LUMO = 0.0927627971829036 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726727 LUMO = 0.0702053832131852 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.25198580608317 Ecoul = 28.433006389887865 +cycle= 62 E= -74.8189794161953 delta_E= -4.26e-14 |g|= 2.11e-11 |ddm|= 1.28e-11 + CPU time for cycle= 62 122.68 sec, wall time 30.96 sec +diis-norm(errvec)=2.97604e-11 +Linear dependence found in DIIS error vectors. +diis-c [-2.89052492e-16 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01 1.25000000e-01 1.25000000e-01 1.25000000e-01 + 1.25000000e-01] +alpha HOMO (B3u) = -0.611620379663433 LUMO (B1u) = 0.0666310930685779 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928293 LUMO = 0.0872668928191589 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867270542 LUMO = 0.0666310930685779 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270023 LUMO = 0.0666310930688832 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379663433 LUMO = 0.0694640670646 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885283 LUMO = 0.0927627971831163 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.521689785726407 LUMO = 0.0702053832140381 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2519858060858 Ecoul = 28.433006389890508 +cycle= 63 E= -74.8189794161953 delta_E= 1.42e-14 |g|= 2.02e-11 |ddm|= 7.59e-12 + CPU time for cycle= 63 119.67 sec, wall time 30.17 sec +alpha HOMO (B3u) = -0.611620379663365 LUMO (B1u) = 0.0666310930682516 +alpha irrep_nelec = [2, 0, 0, 0, 0, 1, 1, 1] +beta irrep_nelec = [2, 0, 0, 0, 0, 0, 0, 1] +alpha-Ag nocc = 2 HOMO = -1.41828821928309 LUMO = 0.0872668928186034 + mo_energy = [-2.07074949e+01 -1.41828822e+00 8.72668928e-02 2.82938522e-01 + 2.90331881e-01 4.60788892e-01 8.20979213e-01 8.45090124e-01 + 1.33027196e+00 1.34219203e+00 1.34627162e+00 1.51936584e+00 + 1.84170012e+00 1.88754857e+00 3.41562611e+00 3.44404808e+00 + 3.45370711e+00 3.82697700e+00 3.88880037e+00 4.20035409e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 5.05013800e+00 + 7.15443872e+00 7.20107171e+00 7.21677929e+00 7.70902623e+00 + 7.78236007e+00 1.06556510e+01 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.14989573e+01 1.39092346e+01 1.39710454e+01 + 1.39917529e+01 1.44463141e+01 1.44732047e+01 1.44926002e+01 + 1.45043143e+01 1.45082320e+01 1.53533239e+01 1.54325863e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.42380719e+01 + 2.56885404e+01 2.65290609e+01 2.65992872e+01 2.66227845e+01 + 3.05847730e+01 3.06625273e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 3.30476067e+01 5.15562442e+01 + 5.16236209e+01 5.16460361e+01 5.17385190e+01 5.17956192e+01 + 5.18305348e+01 5.18423240e+01 5.96303348e+01 6.11762935e+01 + 6.12454222e+01 1.21246515e+02 1.21298117e+02 1.21315301e+02 + 1.23064384e+02 1.23118118e+02 1.34908402e+02 2.43998089e+02 + 2.44037654e+02 2.89879788e+02 2.89912959e+02 2.89924030e+02 + 3.01466930e+02 4.26214418e+02 4.26239599e+02 4.26254718e+02 + 4.26259760e+02 4.73080313e+02 4.73107724e+02 6.73304285e+02 + 6.80538772e+02 6.80557550e+02 6.80563813e+02 9.05537150e+02 + 9.05554896e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.23534249e+03 1.51835950e+03 1.63353451e+03 1.63354352e+03 + 1.63354652e+03 1.74404409e+03 1.74405460e+03 3.49059497e+03 + 3.49060023e+03 3.49507513e+03 8.34768010e+03 2.14219992e+04 + 7.85993266e+04] +alpha-B1g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B2g nocc = 0 + mo_energy = [2.88429086e-01 8.38724785e-01 1.33717262e+00 1.34524595e+00 + 1.87537565e+00 3.43211575e+00 3.45128206e+00 3.87292038e+00 + 5.02491699e+00 5.04099699e+00 5.04911884e+00 7.18157314e+00 + 7.21284188e+00 7.76344018e+00 1.14533501e+01 1.14824595e+01 + 1.14971197e+01 1.39452428e+01 1.39865698e+01 1.44606820e+01 + 1.44838526e+01 1.44994264e+01 1.45072520e+01 1.54122168e+01 + 2.41737645e+01 2.42148396e+01 2.42354860e+01 2.65699794e+01 + 2.66169057e+01 3.06425773e+01 3.29756736e+01 3.30107728e+01 + 3.30343142e+01 3.30461279e+01 5.15955640e+01 5.16404355e+01 + 5.17697829e+01 5.18159118e+01 5.18393685e+01 6.12271328e+01 + 1.21276627e+02 1.21311006e+02 1.23104713e+02 2.44027748e+02 + 2.89899130e+02 2.89921261e+02 4.26228265e+02 4.26248417e+02 + 4.26258499e+02 4.73100862e+02 6.80549723e+02 6.80562247e+02 + 9.05550455e+02 1.23532747e+03 1.23533708e+03 1.23534189e+03 + 1.63353976e+03 1.63354577e+03 1.74405197e+03 3.49059891e+03] +alpha-B3g nocc = 0 + mo_energy = [2.82938522e-01 8.20979213e-01 1.33027196e+00 1.34219203e+00 + 1.84170012e+00 3.41562611e+00 3.44404808e+00 3.82697700e+00 + 5.01398436e+00 5.03393553e+00 5.04606661e+00 7.15443872e+00 + 7.20107171e+00 7.70902623e+00 1.14334971e+01 1.14696898e+01 + 1.14916138e+01 1.39092346e+01 1.39710454e+01 1.44463141e+01 + 1.44732047e+01 1.44926002e+01 1.45043143e+01 1.53533239e+01 + 2.41456915e+01 2.41968338e+01 2.42277350e+01 2.65290609e+01 + 2.65992872e+01 3.05847730e+01 3.29538652e+01 3.29946541e+01 + 3.30240008e+01 3.30416944e+01 5.15562442e+01 5.16236209e+01 + 5.17385190e+01 5.17956192e+01 5.18305348e+01 6.11762935e+01 + 1.21246515e+02 1.21298117e+02 1.23064384e+02 2.43998089e+02 + 2.89879788e+02 2.89912959e+02 4.26214418e+02 4.26239599e+02 + 4.26254718e+02 4.73080313e+02 6.80538772e+02 6.80557550e+02 + 9.05537150e+02 1.23532086e+03 1.23533288e+03 1.23534009e+03 + 1.63353451e+03 1.63354352e+03 1.74404409e+03 3.49059497e+03] +alpha-Au nocc = 0 + mo_energy = [7.14091485e-01 1.97359940e+00 3.06143711e+00 3.07529765e+00 + 4.36026973e+00 7.33854897e+00 7.36574222e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.91046082e+00 1.51968001e+01 + 1.52363871e+01 1.78015674e+01 1.96858643e+01 1.97187345e+01 + 1.97386159e+01 3.02543969e+01 3.03014670e+01 3.56129819e+01 + 4.39043975e+01 4.39465950e+01 4.39720412e+01 6.12762658e+01 + 6.13223751e+01 7.21873639e+01 1.51820592e+02 1.70774815e+02 + 1.70807081e+02 3.15802693e+02 4.58662727e+02 4.58681089e+02 + 6.42159048e+02 8.84574634e+02 8.84587877e+02 8.84595825e+02 + 1.22156033e+03 1.22156901e+03 1.30110869e+03 2.72778082e+03] +alpha-B1u nocc = 1 HOMO = -0.711061867269756 LUMO = 0.0666310930682516 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B2u nocc = 1 HOMO = -0.711061867270208 LUMO = 0.0666310930685168 + mo_energy = [-7.11061867e-01 6.66310931e-02 2.53688294e-01 7.03734886e-01 + 7.07507880e-01 7.19467179e-01 1.71107094e+00 1.95576704e+00 + 1.98495768e+00 3.05119944e+00 3.06949212e+00 3.07880254e+00 + 3.85001739e+00 4.32870367e+00 4.38020923e+00 7.31837166e+00 + 7.35437028e+00 7.37259457e+00 8.31112582e+00 8.61933976e+00 + 8.64288277e+00 8.65880637e+00 8.66683998e+00 8.86769237e+00 + 8.93757328e+00 1.51673531e+01 1.52198466e+01 1.52463436e+01 + 1.75956027e+01 1.77529304e+01 1.78353411e+01 1.96646732e+01 + 1.97039022e+01 1.97303173e+01 1.97436053e+01 3.02192909e+01 + 3.02818177e+01 3.03132821e+01 3.55648393e+01 3.56412119e+01 + 3.69887243e+01 4.38771104e+01 4.39275734e+01 4.39614269e+01 + 4.39784177e+01 6.12418197e+01 6.13031376e+01 6.13339349e+01 + 7.21458900e+01 7.22121576e+01 7.69495873e+01 1.51789558e+02 + 1.51839134e+02 1.55730954e+02 1.70750652e+02 1.70793630e+02 + 1.70815157e+02 3.04579709e+02 3.15781344e+02 3.15815537e+02 + 4.58648965e+02 4.58673436e+02 4.58685681e+02 5.81666701e+02 + 6.42145361e+02 6.42167269e+02 8.84566030e+02 8.84581917e+02 + 8.84592513e+02 8.84597812e+02 1.09860233e+03 1.22155383e+03 + 1.22156539e+03 1.22157118e+03 1.30110066e+03 1.30111351e+03 + 2.09797115e+03 2.72777682e+03 2.72778322e+03 4.15629726e+03] +alpha-B3u nocc = 1 HOMO = -0.611620379663365 LUMO = 0.0694640670637782 + mo_energy = [-6.11620380e-01 6.94640671e-02 2.63940201e-01 7.14091485e-01 + 7.16991068e-01 7.31467790e-01 1.75200172e+00 1.97359940e+00 + 1.98897519e+00 3.06143711e+00 3.07529765e+00 3.07997452e+00 + 3.90747129e+00 4.36026973e+00 4.38715477e+00 7.33854897e+00 + 7.36574222e+00 7.37488363e+00 8.38084352e+00 8.63204254e+00 + 8.65181659e+00 8.66382164e+00 8.66784763e+00 8.91046082e+00 + 8.94706724e+00 1.51968001e+01 1.52363871e+01 1.52496678e+01 + 1.76668375e+01 1.78015674e+01 1.78497611e+01 1.96858643e+01 + 1.97187345e+01 1.97386159e+01 1.97452701e+01 3.02543969e+01 + 3.03014670e+01 3.03172247e+01 3.56129819e+01 3.56505587e+01 + 3.70609178e+01 4.39043975e+01 4.39465950e+01 4.39720412e+01 + 4.39805446e+01 6.12762658e+01 6.13223751e+01 6.13377911e+01 + 7.21873639e+01 7.22204088e+01 7.70104829e+01 1.51820592e+02 + 1.51845302e+02 1.55778511e+02 1.70774815e+02 1.70807081e+02 + 1.70817850e+02 3.04614550e+02 3.15802693e+02 3.15819824e+02 + 4.58662727e+02 4.58681089e+02 4.58687213e+02 5.81690695e+02 + 6.42159048e+02 6.42170010e+02 8.84574634e+02 8.84587877e+02 + 8.84595825e+02 8.84598474e+02 1.09861777e+03 1.22156033e+03 + 1.22156901e+03 1.22157190e+03 1.30110869e+03 1.30111512e+03 + 2.09798021e+03 2.72778082e+03 2.72778402e+03 4.15630176e+03] +beta-Ag nocc = 2 HOMO = -1.07554610885211 LUMO = 0.09276279718337 + mo_energy = [-2.06292099e+01 -1.07554611e+00 9.27627972e-02 2.87273274e-01 + 2.90902775e-01 4.85460879e-01 8.56521436e-01 8.59194691e-01 + 1.33339266e+00 1.34337724e+00 1.34673075e+00 1.57042413e+00 + 1.92419553e+00 1.93587823e+00 3.43335764e+00 3.45321331e+00 + 3.45979064e+00 3.94077297e+00 3.94743143e+00 4.26728823e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 5.05225624e+00 + 7.19316037e+00 7.22354049e+00 7.23357184e+00 7.82102801e+00 + 7.83435898e+00 1.07179375e+01 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.15076101e+01 1.39627857e+01 1.40040486e+01 + 1.40177636e+01 1.44574496e+01 1.44814367e+01 1.44987055e+01 + 1.45091219e+01 1.45126033e+01 1.54420704e+01 1.54756047e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.42547117e+01 + 2.57341606e+01 2.65845286e+01 2.66346550e+01 2.66513895e+01 + 3.06475425e+01 3.06940701e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 3.30582814e+01 5.16025312e+01 + 5.16540390e+01 5.16712011e+01 5.17765151e+01 5.18234727e+01 + 5.18520262e+01 5.18616226e+01 5.96581675e+01 6.12158733e+01 + 6.12656026e+01 1.21274126e+02 1.21316304e+02 1.21330351e+02 + 1.23086583e+02 1.23130110e+02 1.34922416e+02 2.44009543e+02 + 2.44044007e+02 2.89891616e+02 2.89920803e+02 2.89930544e+02 + 3.01473381e+02 4.26223603e+02 4.26246484e+02 4.26260222e+02 + 4.26264803e+02 4.73085938e+02 4.73110932e+02 6.73307044e+02 + 6.80543156e+02 6.80560493e+02 6.80566276e+02 9.05539813e+02 + 9.05556467e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.23534385e+03 1.51836065e+03 1.63353594e+03 1.63354451e+03 + 1.63354736e+03 1.74404530e+03 1.74405535e+03 3.49059550e+03 + 3.49060058e+03 3.49507560e+03 8.34768030e+03 2.14219993e+04 + 7.85993267e+04] +beta-B1g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B2g nocc = 0 + mo_energy = [2.89908144e-01 8.56805283e-01 1.33920021e+00 1.34589151e+00 + 1.92634275e+00 3.44495418e+00 3.45814934e+00 3.94274266e+00 + 5.03041484e+00 5.04435940e+00 5.05137690e+00 7.21092867e+00 + 7.23106918e+00 7.83097110e+00 1.14702286e+01 1.14941100e+01 + 1.15061077e+01 1.39868765e+01 1.40143367e+01 1.44702726e+01 + 1.44909204e+01 1.45047766e+01 1.45117325e+01 1.54670915e+01 + 2.42027064e+01 2.42359368e+01 2.42526227e+01 2.66137549e+01 + 2.66472047e+01 3.06822253e+01 3.29954662e+01 3.30261298e+01 + 3.30466820e+01 3.30569912e+01 5.16325786e+01 5.16669113e+01 + 5.18022552e+01 5.18400886e+01 5.18592194e+01 6.12526187e+01 + 1.21298737e+02 1.21326840e+02 1.23119240e+02 2.44035377e+02 + 2.89908635e+02 2.89928108e+02 4.26236185e+02 4.26254497e+02 + 4.26263657e+02 4.73104675e+02 6.80553267e+02 6.80564830e+02 + 9.05552299e+02 1.23532956e+03 1.23533870e+03 1.23534328e+03 + 1.63354094e+03 1.63354665e+03 1.74405284e+03 3.49059931e+03] +beta-B3g nocc = 0 + mo_energy = [2.87273274e-01 8.59194691e-01 1.33339266e+00 1.34337724e+00 + 1.93587823e+00 3.43335764e+00 3.45321331e+00 3.94743143e+00 + 5.02089615e+00 5.03824398e+00 5.04874175e+00 7.19316037e+00 + 7.22354049e+00 7.82102801e+00 1.14538970e+01 1.14836433e+01 + 1.15016041e+01 1.39627857e+01 1.40040486e+01 1.44574496e+01 + 1.44814367e+01 1.44987055e+01 1.45091219e+01 1.54420704e+01 + 2.41799690e+01 2.42213754e+01 2.42463599e+01 2.65845286e+01 + 2.66346550e+01 3.06475425e+01 3.29764008e+01 3.30120512e+01 + 3.30376796e+01 3.30531226e+01 5.16025312e+01 5.16540390e+01 + 5.17765151e+01 5.18234727e+01 5.18520262e+01 6.12158733e+01 + 1.21274126e+02 1.21316304e+02 1.23086583e+02 2.44009543e+02 + 2.89891616e+02 2.89920803e+02 4.26223603e+02 4.26246484e+02 + 4.26260222e+02 4.73085938e+02 6.80543156e+02 6.80560493e+02 + 9.05539813e+02 1.23532328e+03 1.23533470e+03 1.23534156e+03 + 1.63353594e+03 1.63354451e+03 1.74404530e+03 3.49059550e+03] +beta-Au nocc = 0 + mo_energy = [7.15956224e-01 1.98945369e+00 3.06622135e+00 3.07780384e+00 + 4.40055662e+00 7.35624257e+00 7.37701676e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.96715947e+00 1.52283166e+01 + 1.52580140e+01 1.78577063e+01 1.97045553e+01 1.97325111e+01 + 1.97493929e+01 3.02919744e+01 3.03283073e+01 3.56569725e+01 + 4.39320521e+01 4.39678178e+01 4.39893737e+01 6.13095142e+01 + 6.13466488e+01 7.22159348e+01 1.51836025e+02 1.70792855e+02 + 1.70820421e+02 3.15810052e+02 4.58669160e+02 4.58685872e+02 + 6.42162355e+02 8.84578091e+02 8.84590616e+02 8.84598134e+02 + 1.22156222e+03 1.22157043e+03 1.30111011e+03 2.72778140e+03] +beta-B1u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B2u nocc = 0 + mo_energy = [4.75664506e-02 1.09522830e-01 3.10514680e-01 7.10999147e-01 + 7.18763162e-01 7.88094736e-01 1.81038458e+00 1.98060787e+00 + 1.99497499e+00 3.05760226e+00 3.07296513e+00 3.08071583e+00 + 3.94922464e+00 4.38735572e+00 4.40866992e+00 7.34072966e+00 + 7.36834836e+00 7.38222633e+00 8.39821195e+00 8.62836136e+00 + 8.64910143e+00 8.66307566e+00 8.67010864e+00 8.94716339e+00 + 8.97960213e+00 1.52061444e+01 1.52456214e+01 1.52654624e+01 + 1.76652621e+01 1.78299915e+01 1.78765739e+01 1.96865034e+01 + 1.97199032e+01 1.97423489e+01 1.97536263e+01 3.02648375e+01 + 3.03131476e+01 3.03374174e+01 3.56244815e+01 3.56761175e+01 + 3.70346763e+01 4.39089116e+01 4.39516984e+01 4.39803833e+01 + 4.39947741e+01 6.12817603e+01 6.13311580e+01 6.13559556e+01 + 7.21843174e+01 7.22348546e+01 7.69774497e+01 1.51810185e+02 + 1.51851475e+02 1.55746270e+02 1.70772211e+02 1.70808929e+02 + 1.70827320e+02 3.04587709e+02 3.15791110e+02 3.15821446e+02 + 4.58656635e+02 4.58678907e+02 4.58690052e+02 5.81670713e+02 + 6.42149707e+02 6.42169951e+02 8.84569952e+02 8.84584979e+02 + 8.84595001e+02 8.84600014e+02 1.09860429e+03 1.22155607e+03 + 1.22156701e+03 1.22157249e+03 1.30110250e+03 1.30111468e+03 + 2.09797207e+03 2.72777754e+03 2.72778371e+03 4.15629767e+03] +beta-B3u nocc = 1 HOMO = -0.52168978572664 LUMO = 0.0702053832134313 + mo_energy = [-5.21689786e-01 7.02053832e-02 2.68981074e-01 7.15956224e-01 + 7.19313697e-01 7.43213480e-01 1.77477227e+00 1.98945369e+00 + 1.99674629e+00 3.06622135e+00 3.07780384e+00 3.08168795e+00 + 3.93579665e+00 4.40055662e+00 4.41138489e+00 7.35624257e+00 + 7.37701676e+00 7.38396426e+00 8.41085971e+00 8.63956326e+00 + 8.65694706e+00 8.66746763e+00 8.67098995e+00 8.96715947e+00 + 8.98383729e+00 1.52283166e+01 1.52580140e+01 1.52679474e+01 + 1.76978528e+01 1.78577063e+01 1.78837493e+01 1.97045553e+01 + 1.97325111e+01 1.97493929e+01 1.97550385e+01 3.02919744e+01 + 3.03283073e+01 3.03404565e+01 3.56569725e+01 3.56824550e+01 + 3.70800470e+01 4.39320521e+01 4.39678178e+01 4.39893737e+01 + 4.39965752e+01 6.13095142e+01 6.13466488e+01 6.13590600e+01 + 7.22159348e+01 7.22411534e+01 7.70231565e+01 1.51836025e+02 + 1.51856616e+02 1.55785893e+02 1.70792855e+02 1.70820421e+02 + 1.70829620e+02 3.04618610e+02 3.15810052e+02 3.15825249e+02 + 4.58669160e+02 4.58685872e+02 4.58691445e+02 5.81692822e+02 + 6.42162355e+02 6.42172485e+02 8.84578091e+02 8.84590616e+02 + 8.84598134e+02 8.84600640e+02 1.09861886e+03 1.22156222e+03 + 1.22157043e+03 1.22157317e+03 1.30111011e+03 1.30111620e+03 + 2.09798076e+03 2.72778140e+03 2.72778448e+03 4.15630203e+03] +multiplicity = 2.0093765 2S+1 = 3.0062445 +E1 = -103.2519858060837 Ecoul = 28.43300638988841 +Extra cycle E= -74.8189794161953 delta_E= 0 |g|= 3.01e-11 |ddm|= 7.59e-12 + CPU time for scf_cycle 12744.54 sec, wall time 3238.64 sec + CPU time for SCF 12745.67 sec, wall time 3239.10 sec +converged SCF energy = -74.8189794161953 = 2.0093765 2S+1 = 3.0062445 diff --git a/O/NR/PySCF-MRCC/AE/aCV8Z/CCSDTpQ/SpinCase4/mrcc.out b/O/NR/PySCF-MRCC/AE/aCV8Z/CCSDTpQ/SpinCase4/mrcc.out new file mode 100644 index 0000000..acfdc75 --- /dev/null +++ b/O/NR/PySCF-MRCC/AE/aCV8Z/CCSDTpQ/SpinCase4/mrcc.out @@ -0,0 +1,416 @@ +Starting run at: Tue Jul 29 04:16:30 EDT 2025 + ********************************************************************** + MRCC program system + ********************************************************************** + + Written by + Mihaly Kallay, Peter R. Nagy, David Mester, Laszlo Gyevi-Nagy, + Jozsef Csoka, P. Bernat Szabo, Zoltan Rolik, Gyula Samu, + Bence Hegely, Bence Ladoczki, Klara Petrov, Jozsef Csontos, + Adam Ganyecz, Istvan Ladjanszki, Lorant Szegedy, Mate Farkas, + Pal D. Mezei, Reka A. Horvath, and Balazs D. Lorincz + + Department of Physical Chemistry and Materials Science + Budapest University of Technology and Economics + Budapest P.O.Box 91, H-1521 Hungary + + www.mrcc.hu + + Version: 25.1.1 + + ************************ 2025-07-29 04:16:31 ************************* + Executing minp... + + Reading input from MINP... + + Input file: + +basis=aCV8Z-FELLER +iface=cfour +uncontract=off +calc=CCSDT(Q) +ccprog=mrcc +ispstart=4 +ispend=4 +mem=820GB +core=corr +itol=18 +scftol=13 +cctol=6 +ccmaxit=999 +scfmaxit=9999 +scfiguess=ao +scftype=UHF +#rohftype=semicanonical +rest=1 +charge=+0 +mult=3 +refdet=serialno +1-3 +4,5 + +symm=2 +occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 +geom +O + +#Li 1 R +#R=3.065 + +#unit=angstroms + +tprint=0.01 +verbosity=3 +#nstate=4 + + + Checking keyword combinations... + + Keywords: + + active=none + agrid=ld0006-ld0590 + agrid_pssp=ld0006-ld0194 + agrid_pssp_sm=ld0006-ld0074 + basis=acv8z-feller + basis_sm=none + basopt=off + bfbasis=none + bfgsmem=10 + bfgstol=1.0d-3 + boysalg=jacobi + bpcompo=0.985 + bpcompv=0.98 + bpdfo=0.985 + bpocc=0.985 + bppdo=0.985 + bppdv=0.98 + bpedo=0.985 + bpedv=0.98 + bp_subsyso=0.95 + bp_subsysv=0.95 + cabscorr=off + cabsdual=off + calc=ccsdt(q) + ccmaxit=999 + ccprog=mrcc + ccsdalg=disk + ccsdmkl=seq + ccsdrest=off + ccsdthreads=2 + cctol=6 + charge=+0 + cialg=disk + ciguess=off + cmpgrp=auto + comprest=off + coord_sys=ric + core=corr + corembed=off + csapprox=off + cvs=off + dboc=off + deltaf12=off + delocsomofact= + dendec=cholesky + dens=0 + denscorr=0 + dfalg=lineq + dfbasis_cab=none + dfbasis_cor=none + dfbasis_scf=none + dfbasis_scf_sm=auto + dfintran=ovirt + dft=off + dhexc=adc(2) + diag=david + docc= + domrad=10.d0 + drpaalg=fit + dual=off + dual_df=off + dyson=off + ecp=auto + edisp=off + edisp_embed=off + embed=off + epairestfact=off + epairscale=1.d0 + etemp=300 + epert=none + eps= + espcharge=off + excrad=0.d0 + excrad_f12=0.d0 + excrad_fin=0.000000000D+00 + fastdbbsc=v2 + fitting=coulomb + fmm=off + fmmord=8 + fnonorb= + freq=off + gamma=1.d0 + gauss=spher + geom=zmat + gopt=off + ghost=none + gtol=7 + grdens=off + grid=auto + grid_sm=auto + gridbatch_cos=2000 + grtol=10 + guido_ct=off + hamilton=dc + iface=cfour + incore=off + intalg=auto + ip_ea=off + itol=18 + laptol=1.d-2 + lccoporder=trffirst + lcorthr=normal + lccrest=off + ldfgrad_tol=8 + lmp2dens=on + lnoepso=0.d0 + lnoepsv=1e-6 + localcc=off + localcorrsymm=off + locintrf=disk + mact= + maxact=off + maxdim=200 + maxex=0 + maxmicroit=100 + mcscfiguess=hf + mem=820gb + mmprog= + molden=on + mp2ongrid=off + mpitasks=1 + mulmet=0 + mult=3 + nab=off + nacto=0 + nactv=0 + naf_amp=3.16d-3 + naf_cor=off + naf_f12=off + naf_scf=off + nafalg=albe + nafdens=off + naftyp= + nchol=auto + ndeps=1e-3 + nstate=1 + nsing=0 + nto=off + ntrip=0 + num_grad=off + occ=2,0,0,0,0,1,1,1/2,0,0,0,0,0,0,1 + occri=off + oniom=off + oniom_eechg=off + oniom_pcm=off + oniom_qcorr=off + optalg= + optmaxit=50 + optetol=1e-6 + optex=0 + optgtol=1e-4 + optstol=1e-3 + orblocc=off + orbloce=off + orbloco=off + orblocv=off + orblocguess=cholesky + osveps=1e-3 + ovirt=off + ovltol=1e-7 + ovosnorb=80.0 + pao_subsys_tol=1e-3 + pao_tol=1e-3 + pcm=off + popul=off + pressure=100000 + pssp=off + ptfreq=0.0 + ptthreads=2 + qmreg= + qmmm=off + qro=off + qscf=off + redcost_exc=off + redcost_tddft=off + refdet=serialno + rest=1 + rgrid=log3 + rism=off + rohfcore=semicanonical + rohftype=semicanonical + scfalg=auto + scf_conv=auto + scfdamp=0.0d0 + scfdamp_mode=off + scfdamp_end=9999 + scfdamp_dampstep=0.d0 + scfdamp_dtol=0.0d0 + scfdamp_maxfact=0.0d0 + scfdamp_minfact=0.0d0 + scfdiis=on + scfdiis_dtol=0.0d0 + scfdiis_end=9999 + scfdiis_start=2 + scfdiis_step=1 + scfdiis_watch=off + scfdiis_wrange=10 + scfdiis_wlimit=5 + scfdiis_delmax=2 + scfdtol=14 + scfext=10 + scfguessdens= + scfiguess=ao + scfloc=off + scflshift=0.20 + scflshift_end=8 + scflshift_dtol=0.0 + scflshift_gaptol=0.20 + scfmaxit=9999 + scftype=uhf + scftol=13 + scspe=1.d0 + scsph=1.d0 + scsps=1.2d0 + scsps_t=1.2d0 + scspt=0.33333333333333 + scspt_t=0.33333333333333 + scspv=1.d0 + spairtol=1e-4 + sqmprog= + subminp=top + subsys_bopu=on + symm=2 + talg=occ + temp=298.15 + test=off + theodore=off + tlmo=0.999 + tpao=0.94 + tprint=0.01 + uncontract=off + unit=angs + usedisk=2 + verbosity=3 + wpairtol=0.100000000E-05 + ispstart=4 + ispend=4 + + ************************ 2025-07-29 04:16:32 ************************* + Executing goldstone... + + Generation of CC equations in terms of H and T... + Generation of antisymmetrized Goldstone diagrams... + Number of diagrams in T^1 equations: 15 + Number of diagrams in T^2 equations: 38 + Number of diagrams in T^3 equations: 50 + Number of diagrams in T^4 equations: 5 + Translation of diagrams to factorized equations... + Optimizing intermediate calculation... + Number of floating-point operations per iteration step: 4.0572E+15 + Probable CPU time per iteration step (hours): 40571.63 + Required memory (Mbytes): 13239260.8 + Number of intermediates: 80 + Number of intermediates to be stored: 32 + Length of intermediate file (Mbytes): 202675.2 + + ************************ 2025-07-29 04:16:33 ************************* + Executing xmrcc... + + ********************************************************************** + CC(3)(4) calculation + + + Allocation of 839680.0 Mbytes of memory... + Number of spinorbitals: 1138 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 2 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0 -fold excitations: 1 + Number of 1 -fold excitations: 744 + Number of 2 -fold excitations: 881381 + Number of 3 -fold excitations: 548017460 + Total number of configurations: 548899586 + Calculation of coupling coefficients... + Length of intermediate file (Mbytes): 152352.3 + + ====================================================================== + + Spin case 1 Alpha: 1 Beta: 3 + Number of excitations: 10598650568 + Spin case 2 Alpha: 2 Beta: 2 + Number of excitations: 95211515587 + Spin case 3 Alpha: 3 Beta: 1 + Number of excitations: 63115406532 + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 2605663098 + Number of 4 -fold excitations: 171531235785 + + Memory requirements /Mbyte/: + Minimal Optimal + Real*8: 359940.7562 799732.0608 + Integer: 14706.3953 + Total: 374647.1515 814438.4561 + + + ************************ 2025-07-29 05:11:41 ************************* + Executing mrcc... + + ********************************************************************** + CCSDT(Q) calculation + + + OpenMP parallel version is running. + Number of CPU cores: 4 + Allocation of 799732.1 Mbytes of memory... + Number of spinorbitals:1138 + Number of alpha electrons: 5 + Number of beta electrons: 3 + Spin multiplicity: 3 + z-component of spin: 1.0 + Spatial symmetry: 2 + Convergence criterion: 1.0E-06 + Construction of occupation graphs... + Number of 0-fold excitations: 1 + Number of 1-fold excitations: 744 + Number of 2-fold excitations: 881381 + Number of 3-fold excitations: 548017460 + Total number of determinants: 548899586 + Calculation of coupling coefficients... + Initial cluster amplitudes are read from unit 16. + Length of intermediate file (Mbytes): 152352.3 + Reading integral list from unit 55... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Sorting integrals... + Energy of reference determinant [au]: -74.521125259705 + Calculation of MP denominators... + + Starting CC iteration... + ====================================================================== + Using converged CC amplitudes, skipping + + Iteration has converged in 1 steps. + + Final results: + Total CCSDT energy [au]: -75.065908296323 + + Perturbative corrections are calculated... + ====================================================================== + Spin case 4 Alpha: 4 Beta: 0 + Number of excitations: 2605663098 diff --git a/O/summary.txt b/O/summary.txt index 1247c14..3ac8e05 100644 --- a/O/summary.txt +++ b/O/summary.txt @@ -232,3 +232,827 @@ CCSD(T) energy [au]: -75.002462 356316 CCSDT energy [au]: -75.002731 508262 CCSDT(Q)/B energy [au]: -75.002812 032526 CCSDTQ energy [au]: -75.002816 971721 + + + +Update -- 2024.03.25 (CFOUR calculations) + +aCVDZ-EMSL +ROHF-CCSD(T) -74.791028973011919 +ROHF-CCSDT -74.791028973011919 +CCSD -74.964084678265 +CCSD(T) -74.966099165350 +CCSDT -74.96637280340735 + +aCVTZ-EMSL +ROHF-CCSD(T) -74.806582852266402 +ROHF-CCSDT -74.806582852266402 +CCSD -75.031846480977 +CCSD(T) -75.035777495508 +CCSDT -75.03611898645980 +E(X) [CCSDT] -00.246830553436213 +E(CBS) [CCSDT] -75.053413405702613 + +aCVQZ-EMSL +ROHF-CCSD(T) -74.811112818999661 +ROHF-CCSDT -74.811112818999661 +CCSD -75.051414927825 +CCSD(T) -75.055771660635 +CCSDT -75.05607917945468 +E(X) [CCSDT] -00.253849275095962 +E(CBS) [CCSDT] -75.064962094095622 + +aCV5Z-EMSL +ROHF-CCSD(T) -74.812261051027335 +ROHF-CCSDT -74.812261051027335 +CCSD -75.057543537881 +CCSD(T) -75.062045638732 +CCSDT -75.06232658902630 +E(X) [CCSDT] -00.254373512388142 +E(CBS) [CCSDT] -75.066634563415482 + +aCV6Z-MOLP +ROHF-CCSD(T) -74.812372743607753 +ROHF-CCSDT -74.812372743607753 +CCSD -75.059366987297 +CCSD(T) -75.063891862565 +CCSDT -75.06416423202806 + + +aVDZ-EMSL +ROHF-CCSD(T) -74.790958626998773 +ROHF-CCSDT -74.790958626998773 +CCSD -74.923736299287 +CCSD(T) -74.925596169618 +CCSDT -74.92587458120569 + +aVTZ-EMSL +ROHF-CCSD(T) -74.806508391747229 +ROHF-CCSDT -74.806508391747229 +CCSD -74.975344460529 +CCSD(T) -74.978857233864 +CCSDT -74.97920877689627 +E(X) [CCSDT] -00.184758551046571 +E(CBS) [CCSDT] -74.991266942793801 + +aVQZ-EMSL +ROHF-CCSD(T) -74.811064141934310 +ROHF-CCSDT -74.811064141934310 +CCSD -74.991210582705 +CCSD(T) -74.995169012143 +CCSDT -74.99548657476721 +E(X) [CCSDT] -00.191170613139991 +E(CBS) [CCSDT] -75.002234755074301 + +aV5Z-EMSL +ROHF-CCSD(T) -74.812257557785472 +ROHF-CCSDT -74.812257557785472 +CCSD -74.996504402642 +CCSD(T) -75.000647510915 +CCSDT -75.00093442861349 +E(X) [CCSDT]  -00.192271177903098 +E(CBS) [CCSDT] -75.004528735688568 + +aV6Z-EMSL +ROHF-CCSD(T) -74.812378273806701 +ROHF-CCSDT -74.812378273806701 +CCSD -74.998256236450 +CCSD(T) -75.002462356366 +CCSDT -75.00273150841049 +E(X) [CCSDT]  -00.19223061060766 +E(CBS) [CCSDT] -75.00460888441436 + +aV6Z-MOLP +ROHF-CCSD(T) -74.812378289532333 +ROHF-CCSDT -74.812378289532333 +CCSD -74.998256252000 +CCSD(T) -75.002462371903 +CCSDT -75.00273152395414 + +aV6Z-FELLER +ROHF-CCSD(T) -74.812378289532333 +ROHF-CCSDT -74.812378289532333 +CCSD -74.998256252000 +CCSD(T) -75.002462371903 +CCSDT -75.00273152395414 + +----------------------------------------------------------------------------------------------------------------------------------------- + + The following Table is for the total energies of (O) +-------------------------------------------------------------------------------------------------------------------------------- + aug-cc-pCV2Z aug-cc-pCV3Z aug-cc-pCV4Z aug-cc-pCV5Z aug-cc-pCV6Z aug-cc-pCV7Z aug-cc-pCV8Z +-------------------------------------------------------------------------------------------------------------------------------- +UHF -74.796 718 39 -74.813 095 62 -74.817 689 84 -74.818 844 59 -74.818 949 07 -74.818 977 27 -74.818 979 42 +CCSD -74.963 321 71 −75.031 648 81 -75.051 321 99 -75.057 488 48 -75.059 306 76 -75.060 624 40 -75.061 137 72 +CCSD(T) -74.964 542 90 −75.033 790 78 -75.053 445 10 -75.058 937 45 -75.062 712 94 -75.058 428 31 -75.059 453 98 +CCSDT -74.966 288 38 −75.036 045 75 -75.056 006 46 -75.062 252 43 -75.064 106 43 -75.065 384 95 -75.065 908 30 +CCSDT(Q)/B -74.966 471 22 −75.036 202 47 -75.056 183 09 -75.062 441 19 -75.064 264 13 +CCSDTQ -74.966 441 22 −75.036 195 56 -75.056 173 82 −75.062 424 00 +CCSDTQ(P)/B -74.966 446 07 −75.036 198 54 -75.056 176 92 +CCSDTQP -74.966 445 87 −75.036 198 60 +CCSDTQP(H)/B -74.966 445 91 +CCSDTQPH -74.966 445 91 +CCSDTQPH(S)/B -74.966 445 91 +CCSDTQPHS -74.966 445 92 +CCSDTQPHS(O)/B -74.966 445 92 +FCI = CCSDTQPHSO -74.966 445 92 +-------------------------------------------------------------------------------------------------------------------------------- + +Reported energy values from perturbative corrections: + + +O-aCV3Z CCSDTQP(H)-isp1,isp2,isp3 +---------------------------------------------- +CC(5)[6] = ecc + corr1 +CC(5)(6)/A = ecc + corr1 + corr2 + corr3 +CC(5)(6)/B = ecc + corr1 + corr2 + corr4 +corr1 = T_2^+ contribution +corr2 = T_2^+ and T_3^+ contribution +corr3 = T_1^+ * T_2^+ contribution +corr4 = T_1^+ * + T_2^+ * f_ai +---------------------------------------------- + +Spin case 1 Alpha: 3 Beta: 3 +Number of excitations: 859456500 + +T_2^+ contribution : -0.000000000094 +T_2^+ contribution : -0.000000000311 +T_3^+ contribution : -0.000000000703 +T_1^+ * T_2^+ contribution : 0.000000000047 +T_1^+ * contribution : 0.000000000088 +T_2^+ * f_ai contribution : -0.000000000017 + +Spin case 2 Alpha: 4 Beta: 2 +Number of excitations: 913224258 + +T_2^+ contribution : 0.000000017509 +T_2^+ contribution : -0.000000003048 +T_3^+ contribution : -0.000000006488 +T_1^+ * T_2^+ contribution : -0.000000008045 +T_1^+ * contribution : -0.000000005307 +T_2^+ * f_ai contribution : -0.000000003452 + +Spin case 3 Alpha: 5 Beta: 1 +Number of excitations: 66462598 + +T_2^+ contribution : 0.000000017429 +T_2^+ contribution : -0.000000003126 +T_3^+ contribution : -0.000000006590 +T_1^+ * T_2^+ contribution : -0.000000008073 +T_1^+ * contribution : -0.000000005328 +T_2^+ * f_ai contribution : -0.000000003466 +---------------------------------------------- +CCSDTQP : -75.036 198 599 +CCSDTQP[H] : -75.036 198 582 +CCSDTQP(H)/A : -75.036 198 599 +CCSDTQP(H)/B : -75.036 198 600 +---------------------------------------------- + +O-aCV7Z CCSDT(Q)-isp1 +---------------------------------------------- +CCSDT[Q] = ecc + corr1 +CSCDT(Q)/A = ecc + corr1 + corr2 + corr3 +CSCDT(Q)/B = ecc + corr1 + corr2 + corr4 +corr1 = T_2^+ contribution +corr2 = T_3^+ contribution +corr3 = T_1^+ * T_2^+ contribution +corr4 = T_1^+ * contribution + T_2^+ * f_ai contribution +---------------------------------------------- + +Spin case 1 Alpha: 1 Beta: 3 +Number of excitations: 2741611336 + +T_2^+ contribution : -0.000000442322 +T_3^+ contribution : -0.000002574738 +T_1^+ * T_2^+ contribution : 0.000000819454 +T_1^+ * contribution : 0.000001314292 +T_2^+ * f_ai contribution : -0.000000032270 +---------------------------------------------- +CCSDT : -75.065 384 945 617 +CCSDT[Q]-isp1 : -75.065 385 387 939 +CCSDT(Q)/A-isp1 : -75.065 387 143 223 +CCSDT(Q)/B-isp1 : -75.065 386 680 655 +++++++++++++++++++++++++++++++++++++++++++++++++ + +O-aCV7Z CCSDT(Q)-isp4 +---------------------------------------------- + +Spin case 4 Alpha: 4 Beta: 0 +Number of excitations: 669499953 + +T_2^+ contribution : -0.000000036311 +T_3^+ contribution : -0.000000765951 +T_1^+ * T_2^+ contribution : -0.000000085885 +T_1^+ * contribution : -0.000000022231 +T_2^+ * f_ai contribution : -0.000000255185 +---------------------------------------------- +CCSDT : -75.065 384 945 617 +CCSDT[Q]-isp4 : -75.065 384 981 928 +CCSDT(Q)/A-isp4 : -75.065 385 833 764 +CCSDT(Q)/B-isp4 : -75.065 386 111 180 + + + +----------------------------------------------------------------------------------------------------------------------------------------- + + Comprehensive Summary of Calculations, The Case of (O) atom +----------------------------------------------------------------------------------------------------------------------------------------- + + +1. aCV2Z (PySCF-MRCC) + +CC(8) - 40GB/4-cores/time=6-23:00 (COMPLETE) +----------------------------------------------------------------------------------------- + +2. aCV3Z (CFOUR-MRCC) + +CC(8) - 250GB/4-cores/time=6-23:00 (CANCELLED DUE TO TIME LIMIT) + +Memory requirements CCSDTQPH /Mbyte/: + Minimal Optimal +Real*8: 14691.9283 14691.9283 +Integer: 2182.9144 +Total: 16874.8427 16874.8427 + +Stopping point: CCSDTQP(H) After spin case 19 + +Expected spin cases +Spin case 1 Alpha: 3 Beta: 3 Number of excitations: 13414136 CPU[min]: 11715.528 Wall[min]: 3803.240 CPU/exc[s]: 0.052 Wall/exc[s]: 0.017 +Spin case 2 Alpha: 4 Beta: 2 Number of excitations: 14513395 CPU[min]: 12002.485 Wall[min]: 3877.215 CPU/exc[s]: 0.049 Wall/exc[s]: 0.016 +Spin case 3 Alpha: 5 Beta: 1 Number of excitations: 1032768 CPU[min]: 12060.970 Wall[min]: 3892.251 CPU/exc[s]: 0.701 Wall/exc[s]: 0.226 +Spin case 4 Alpha: 3 Beta: 3 Number of excitations: 40249624 CPU[min]: 13145.337 Wall[min]: 4178.344 CPU/exc[s]: 0.020 Wall/exc[s]: 0.006 +Spin case 5 Alpha: 3 Beta: 3 Number of excitations: 43340724 CPU[min]: 14259.824 Wall[min]: 4464.608 CPU/exc[s]: 0.020 Wall/exc[s]: 0.006 +Spin case 6 Alpha: 4 Beta: 2 Number of excitations: 60370650 CPU[min]: 15456.724 Wall[min]: 4765.202 CPU/exc[s]: 0.015 Wall/exc[s]: 0.005 +Spin case 7 Alpha: 4 Beta: 2 Number of excitations: 30116186 CPU[min]: 15972.409 Wall[min]: 4895.729 CPU/exc[s]: 0.032 Wall/exc[s]: 0.010 +Spin case 8 Alpha: 5 Beta: 1 Number of excitations: 5598164 CPU[min]: 16287.014 Wall[min]: 4975.299 CPU/exc[s]: 0.174 Wall/exc[s]: 0.053 +Spin case 9 Alpha: 5 Beta: 1 Number of excitations: 1033002 CPU[min]: 16342.418 Wall[min]: 4989.691 CPU/exc[s]: 0.949 Wall/exc[s]: 0.290 +Spin case 10 Alpha: 3 Beta: 3 Number of excitations: 37267728 CPU[min]: 17190.022 Wall[min]: 5212.935 CPU/exc[s]: 0.028 Wall/exc[s]: 0.008 +Spin case 11 Alpha: 3 Beta: 3 Number of excitations: 130028212 CPU[min]: 20349.798 Wall[min]: 6015.219 CPU/exc[s]: 0.009 Wall/exc[s]: 0.003 +Spin case 12 Alpha: 3 Beta: 3 Number of excitations: 43342032 CPU[min]: 21320.510 Wall[min]: 6262.982 CPU/exc[s]: 0.030 Wall/exc[s]: 0.009 +Spin case 13 Alpha: 4 Beta: 2 Number of excitations: 87065956 CPU[min]: 23090.865 Wall[min]: 6732.108 CPU/exc[s]: 0.016 Wall/exc[s]: 0.005 +Spin case 14 Alpha: 4 Beta: 2 Number of excitations: 125229744 CPU[min]: 26335.583 Wall[min]: 7562.458 CPU/exc[s]: 0.013 Wall/exc[s]: 0.004 +Spin case 15 Alpha: 4 Beta: 2 Number of excitations: 14520445 CPU[min]: 26674.928 Wall[min]: 7653.351 CPU/exc[s]: 0.110 Wall/exc[s]: 0.032 +Spin case 16 Alpha: 5 Beta: 1 Number of excitations: 11182028 CPU[min]: 27491.929 Wall[min]: 7870.383 CPU/exc[s]: 0.148 Wall/exc[s]: 0.042 +Spin case 17 Alpha: 5 Beta: 1 Number of excitations: 5600087 CPU[min]: 27850.496 Wall[min]: 7960.457 CPU/exc[s]: 0.298 Wall/exc[s]: 0.085 +Spin case 18 Alpha: 3 Beta: 3 Number of excitations: 10646912 CPU[min]: 28151.318 Wall[min]: 8041.043 CPU/exc[s]: 0.159 Wall/exc[s]: 0.045 +Spin case 19 Alpha: 3 Beta: 3 Number of excitations: 120396796 CPU[min]: 31715.295 Wall[min]: 8943.948 CPU/exc[s]: 0.016 Wall/exc[s]: 0.004 +Spin case 20 Alpha: 3 Beta: 3 Number of excitations: 130018324 +Spin case 21 Alpha: 3 Beta: 3 Number of excitations: 13415114 +Spin case 22 Alpha: 4 Beta: 2 Number of excitations: 51598440 +Spin case 23 Alpha: 4 Beta: 2 Number of excitations: 180551742 +Spin case 24 Alpha: 4 Beta: 2 Number of excitations: 60378858 +Spin case 25 Alpha: 5 Beta: 1 Number of excitations: 10321104 +Spin case 26 Alpha: 5 Beta: 1 Number of excitations: 11182741 +Spin case 27 Alpha: 3 Beta: 3 Number of excitations: 34397608 +Spin case 28 Alpha: 3 Beta: 3 Number of excitations: 120385536 +Spin case 29 Alpha: 3 Beta: 3 Number of excitations: 40244580 +Spin case 30 Alpha: 4 Beta: 2 Number of excitations: 10597446 +Spin case 31 Alpha: 4 Beta: 2 Number of excitations: 107030016 +Spin case 32 Alpha: 4 Beta: 2 Number of excitations: 87051394 +Spin case 33 Alpha: 5 Beta: 1 Number of excitations: 4402736 +Spin case 34 Alpha: 5 Beta: 1 Number of excitations: 10321968 +Spin case 35 Alpha: 3 Beta: 3 Number of excitations: 34399032 +Spin case 36 Alpha: 3 Beta: 3 Number of excitations: 37263022 +Spin case 37 Alpha: 4 Beta: 2 Number of excitations: 21992328 +Spin case 38 Alpha: 4 Beta: 2 Number of excitations: 51603912 +Spin case 39 Alpha: 5 Beta: 1 Number of excitations: 691664 +Spin case 40 Alpha: 5 Beta: 1 Number of excitations: 4404274 +Spin case 41 Alpha: 3 Beta: 3 Number of excitations: 10647120 +Spin case 42 Alpha: 4 Beta: 2 Number of excitations: 10603746 +Spin case 43 Alpha: 5 Beta: 1 Number of excitations: 692062 + Number of 6 -fold excitations: 1839143356 + +CCSDTQP CC Iterations /cctol=10/ + +Avg Wall per CC iteration[min]: 173.947 +Avg CPU per CC iteration[min]: 537.012 + +Iteration 1 CPU[min]: 547.476 Wall[min]: 178.434 +Iteration 2 CPU[min]: 1087.805 Wall[min]: 349.031 +Iteration 3 CPU[min]: 1630.454 Wall[min]: 520.980 +Iteration 4 CPU[min]: 2174.061 Wall[min]: 695.797 +Iteration 5 CPU[min]: 2720.126 Wall[min]: 870.405 +Iteration 6 CPU[min]: 3267.106 Wall[min]: 1044.351 +Iteration 7 CPU[min]: 3815.581 Wall[min]: 1220.501 +Iteration 8 CPU[min]: 4366.335 Wall[min]: 1397.377 +Iteration 9 CPU[min]: 4916.892 Wall[min]: 1573.594 +Iteration 10 CPU[min]: 5470.284 Wall[min]: 1753.334 +Iteration 11 CPU[min]: 6030.301 Wall[min]: 1950.431 +Iteration 12 CPU[min]: 6609.901 Wall[min]: 2140.124 +Iteration 13 CPU[min]: 7194.150 Wall[min]: 2327.739 +Iteration 14 CPU[min]: 7779.541 Wall[min]: 2516.733 +Iteration 15 CPU[min]: 8366.325 Wall[min]: 2705.955 +Iteration 16 CPU[min]: 8953.396 Wall[min]: 2897.675 +Iteration 17 CPU[min]: 9541.526 Wall[min]: 3087.871 +Iteration 18 CPU[min]: 10130.061 Wall[min]: 3281.362 +Iteration 19 CPU[min]: 10718.190 Wall[min]: 3471.922 +Iteration 20 CPU[min]: 11287.735 Wall[min]: 3657.378 + +----------------------------------------------------------------------------------------- +3. aCV4Z (PySCF-MRCC) + ++ CC(7) - 975GB/4-cores/time=0-23:50 (Unable to optimize memory usage: Insufficient memory!) + +Memory Reported by xmrcc /Mbyte/: +Total(Minimal): 21208006.6040 Total(Optimal): 21208006.6040 +Total(Minimal): 3141464.1175 Total(Optimal): 3141464.1175 +Total(Minimal): 3582708.0630 Total(Optimal): 3582708.0630 +Total(Minimal): 3169181.0882 Total(Optimal): 3169181.0882 +Total(Minimal): 1895472.7795 Total(Optimal): 1895472.7795 +Total(Minimal): 2506993.2385 Total(Optimal): 2506993.2385 +Total(Minimal): 1895312.4280 Total(Optimal): 1895312.4280 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++ CC(6) - 1950GB/36-cores/time=0-23:50 (CANCELLED DUE TO TIME LIMIT) + +Memory requirements CCSDTQP /Mbyte/: + Minimal Optimal +Real*8: 59111.2258 59111.2258 +Integer: 58697.4667 +Total: 117808.6925 117808.6925 + +Stopping point: CCSDTQ - After 3rd CC iteration of CCSDTQ + +Iteration 1 CPU[min]: 5323.312 Wall[min]: 203.469 +Iteration 2 CPU[min]: 10368.073 Wall[min]: 367.958 +Iteration 3 CPU[min]: 15447.527 Wall[min]: 535.363 + +Expected spin cases +Spin case 1 Alpha: 2 Beta: 3 Number of excitations: 8939099 +Spin case 2 Alpha: 3 Beta: 2 Number of excitations: 26818554 +Spin case 3 Alpha: 2 Beta: 3 Number of excitations: 53634296 +Spin case 4 Alpha: 3 Beta: 2 Number of excitations: 53637044 +Spin case 5 Alpha: 3 Beta: 2 Number of excitations: 53637342 +Spin case 6 Alpha: 4 Beta: 1 Number of excitations: 25957479 +Spin case 7 Alpha: 2 Beta: 3 Number of excitations: 26819275 +Spin case 8 Alpha: 3 Beta: 2 Number of excitations: 8941330 +Spin case 9 Alpha: 3 Beta: 2 Number of excitations: 107273640 +Spin case 10 Alpha: 4 Beta: 1 Number of excitations: 17293195 +Spin case 11 Alpha: 4 Beta: 1 Number of excitations: 12981131 +Spin case 12 Alpha: 5 Beta: 0 Number of excitations: 810230 +Spin case 13 Alpha: 3 Beta: 2 Number of excitations: 17880626 +Spin case 14 Alpha: 4 Beta: 1 Number of excitations: 8649273 +Spin case 15 Alpha: 2 Beta: 3 Number of excitations: 12306700 +Spin case 16 Alpha: 2 Beta: 3 Number of excitations: 19646879 +Spin case 17 Alpha: 3 Beta: 2 Number of excitations: 56278801 +Spin case 18 Alpha: 3 Beta: 2 Number of excitations: 38685420 +Spin case 19 Alpha: 2 Beta: 3 Number of excitations: 73855876 +Spin case 20 Alpha: 2 Beta: 3 Number of excitations: 117983351 +Spin case 21 Alpha: 3 Beta: 2 Number of excitations: 112658153 +Spin case 22 Alpha: 3 Beta: 2 Number of excitations: 112576476 +Spin case 23 Alpha: 3 Beta: 2 Number of excitations: 77380644 +Spin case 24 Alpha: 3 Beta: 2 Number of excitations: 77372664 +Spin case 25 Alpha: 4 Beta: 1 Number of excitations: 73855908 +Spin case 26 Alpha: 4 Beta: 1 Number of excitations: 18427179 +Spin case 27 Alpha: 2 Beta: 3 Number of excitations: 36932696 +Spin case 28 Alpha: 2 Beta: 3 Number of excitations: 59047803 +Spin case 29 Alpha: 3 Beta: 2 Number of excitations: 18794761 +Spin case 30 Alpha: 3 Beta: 2 Number of excitations: 225277806 +Spin case 31 Alpha: 3 Beta: 2 Number of excitations: 12898648 +Spin case 32 Alpha: 3 Beta: 2 Number of excitations: 154759440 +Spin case 33 Alpha: 4 Beta: 1 Number of excitations: 49241640 +Spin case 34 Alpha: 4 Beta: 1 Number of excitations: 36926832 +Spin case 35 Alpha: 4 Beta: 1 Number of excitations: 12272185 +Spin case 36 Alpha: 4 Beta: 1 Number of excitations: 9215095 +Spin case 37 Alpha: 5 Beta: 0 Number of excitations: 2932754 +Spin case 38 Alpha: 3 Beta: 2 Number of excitations: 37568908 +Spin case 39 Alpha: 3 Beta: 2 Number of excitations: 25795592 +Spin case 40 Alpha: 4 Beta: 1 Number of excitations: 24620316 +Spin case 41 Alpha: 4 Beta: 1 Number of excitations: 6139131 +Spin case 42 Alpha: 2 Beta: 3 Number of excitations: 4069387 +Spin case 43 Alpha: 2 Beta: 3 Number of excitations: 27029528 +Spin case 44 Alpha: 2 Beta: 3 Number of excitations: 13844096 +Spin case 45 Alpha: 3 Beta: 2 Number of excitations: 37817452 +Spin case 46 Alpha: 3 Beta: 2 Number of excitations: 81127963 +Spin case 47 Alpha: 3 Beta: 2 Number of excitations: 13415502 +Spin case 48 Alpha: 2 Beta: 3 Number of excitations: 24420298 +Spin case 49 Alpha: 2 Beta: 3 Number of excitations: 162448450 +Spin case 50 Alpha: 2 Beta: 3 Number of excitations: 83169229 +Spin case 51 Alpha: 3 Beta: 2 Number of excitations: 75725030 +Spin case 52 Alpha: 3 Beta: 2 Number of excitations: 75652071 +Spin case 53 Alpha: 3 Beta: 2 Number of excitations: 162535776 +Spin case 54 Alpha: 3 Beta: 2 Number of excitations: 162294804 +Spin case 55 Alpha: 3 Beta: 2 Number of excitations: 26832040 +Spin case 56 Alpha: 3 Beta: 2 Number of excitations: 26831544 +Spin case 57 Alpha: 4 Beta: 1 Number of excitations: 75642390 +Spin case 58 Alpha: 4 Beta: 1 Number of excitations: 52411788 +Spin case 59 Alpha: 2 Beta: 3 Number of excitations: 12211745 +Spin case 60 Alpha: 2 Beta: 3 Number of excitations: 81359650 +Spin case 61 Alpha: 2 Beta: 3 Number of excitations: 41638661 +Spin case 62 Alpha: 3 Beta: 2 Number of excitations: 12637110 +Spin case 63 Alpha: 3 Beta: 2 Number of excitations: 151416276 +Spin case 64 Alpha: 3 Beta: 2 Number of excitations: 27136051 +Spin case 65 Alpha: 3 Beta: 2 Number of excitations: 324994824 +Spin case 66 Alpha: 3 Beta: 2 Number of excitations: 4473586 +Spin case 67 Alpha: 3 Beta: 2 Number of excitations: 53664780 +Spin case 68 Alpha: 4 Beta: 1 Number of excitations: 50472681 +Spin case 69 Alpha: 4 Beta: 1 Number of excitations: 37814684 +Spin case 70 Alpha: 4 Beta: 1 Number of excitations: 34945800 +Spin case 71 Alpha: 4 Beta: 1 Number of excitations: 26205440 +Spin case 72 Alpha: 5 Beta: 0 Number of excitations: 4070042 +Spin case 73 Alpha: 3 Beta: 2 Number of excitations: 25255913 +Spin case 74 Alpha: 3 Beta: 2 Number of excitations: 54233340 +Spin case 75 Alpha: 3 Beta: 2 Number of excitations: 8945612 +Spin case 76 Alpha: 4 Beta: 1 Number of excitations: 25222302 +Spin case 77 Alpha: 4 Beta: 1 Number of excitations: 17471612 +Spin case 78 Alpha: 2 Beta: 3 Number of excitations: 8939247 +Spin case 79 Alpha: 2 Beta: 3 Number of excitations: 19039954 +Spin case 80 Alpha: 2 Beta: 3 Number of excitations: 3129272 +Spin case 81 Alpha: 3 Beta: 2 Number of excitations: 8139532 +Spin case 82 Alpha: 3 Beta: 2 Number of excitations: 54502472 +Spin case 83 Alpha: 3 Beta: 2 Number of excitations: 28132432 +Spin case 84 Alpha: 2 Beta: 3 Number of excitations: 53713174 +Spin case 85 Alpha: 2 Beta: 3 Number of excitations: 114514956 +Spin case 86 Alpha: 2 Beta: 3 Number of excitations: 18782120 +Spin case 87 Alpha: 3 Beta: 2 Number of excitations: 16281784 +Spin case 88 Alpha: 3 Beta: 2 Number of excitations: 16279200 +Spin case 89 Alpha: 3 Beta: 2 Number of excitations: 109253454 +Spin case 90 Alpha: 3 Beta: 2 Number of excitations: 109039644 +Spin case 91 Alpha: 3 Beta: 2 Number of excitations: 56358709 +Spin case 92 Alpha: 3 Beta: 2 Number of excitations: 56274801 +Spin case 93 Alpha: 4 Beta: 1 Number of excitations: 33085920 +Spin case 94 Alpha: 4 Beta: 1 Number of excitations: 53663178 +Spin case 95 Alpha: 2 Beta: 3 Number of excitations: 26899098 +Spin case 96 Alpha: 2 Beta: 3 Number of excitations: 57392614 +Spin case 97 Alpha: 2 Beta: 3 Number of excitations: 9397443 +Spin case 98 Alpha: 3 Beta: 2 Number of excitations: 2714948 +Spin case 99 Alpha: 3 Beta: 2 Number of excitations: 32561160 +Spin case100 Alpha: 3 Beta: 2 Number of excitations: 18250562 +Spin case101 Alpha: 3 Beta: 2 Number of excitations: 218439144 +Spin case102 Alpha: 3 Beta: 2 Number of excitations: 9409921 +Spin case103 Alpha: 3 Beta: 2 Number of excitations: 112698078 +Spin case104 Alpha: 4 Beta: 1 Number of excitations: 22064560 +Spin case105 Alpha: 4 Beta: 1 Number of excitations: 16541280 +Spin case106 Alpha: 4 Beta: 1 Number of excitations: 35818771 +Spin case107 Alpha: 4 Beta: 1 Number of excitations: 26826815 +Spin case108 Alpha: 5 Beta: 0 Number of excitations: 2712844 +Spin case109 Alpha: 3 Beta: 2 Number of excitations: 5428560 +Spin case110 Alpha: 3 Beta: 2 Number of excitations: 36466500 +Spin case111 Alpha: 3 Beta: 2 Number of excitations: 18808919 +Spin case112 Alpha: 4 Beta: 1 Number of excitations: 11031120 +Spin case113 Alpha: 4 Beta: 1 Number of excitations: 17899258 +Spin case114 Alpha: 2 Beta: 3 Number of excitations: 6296945 +Spin case115 Alpha: 2 Beta: 3 Number of excitations: 4306642 +Spin case116 Alpha: 3 Beta: 2 Number of excitations: 11738128 +Spin case117 Alpha: 3 Beta: 2 Number of excitations: 18899187 +Spin case118 Alpha: 2 Beta: 3 Number of excitations: 37864719 +Spin case119 Alpha: 2 Beta: 3 Number of excitations: 25864062 +Spin case120 Alpha: 3 Beta: 2 Number of excitations: 23490216 +Spin case121 Alpha: 3 Beta: 2 Number of excitations: 23478000 +Spin case122 Alpha: 3 Beta: 2 Number of excitations: 37882234 +Spin case123 Alpha: 3 Beta: 2 Number of excitations: 37807626 +Spin case124 Alpha: 4 Beta: 1 Number of excitations: 5212350 +Spin case125 Alpha: 4 Beta: 1 Number of excitations: 23477040 +Spin case126 Alpha: 2 Beta: 3 Number of excitations: 18973484 +Spin case127 Alpha: 2 Beta: 3 Number of excitations: 12944488 +Spin case128 Alpha: 3 Beta: 2 Number of excitations: 3917192 +Spin case129 Alpha: 3 Beta: 2 Number of excitations: 46976160 +Spin case130 Alpha: 3 Beta: 2 Number of excitations: 6328711 +Spin case131 Alpha: 3 Beta: 2 Number of excitations: 75747918 +Spin case132 Alpha: 4 Beta: 1 Number of excitations: 3469830 +Spin case133 Alpha: 4 Beta: 1 Number of excitations: 2606954 +Spin case134 Alpha: 4 Beta: 1 Number of excitations: 15658800 +Spin case135 Alpha: 4 Beta: 1 Number of excitations: 11737800 +Spin case136 Alpha: 5 Beta: 0 Number of excitations: 869560 +Spin case137 Alpha: 3 Beta: 2 Number of excitations: 7832720 +Spin case138 Alpha: 3 Beta: 2 Number of excitations: 12647524 +Spin case139 Alpha: 4 Beta: 1 Number of excitations: 1736562 +Spin case140 Alpha: 4 Beta: 1 Number of excitations: 7827360 +Spin case141 Alpha: 2 Beta: 3 Number of excitations: 1424495 +Spin case142 Alpha: 3 Beta: 2 Number of excitations: 4071040 +Spin case143 Alpha: 2 Beta: 3 Number of excitations: 8551221 +Spin case144 Alpha: 3 Beta: 2 Number of excitations: 8145320 +Spin case145 Alpha: 3 Beta: 2 Number of excitations: 8141880 +Spin case146 Alpha: 4 Beta: 1 Number of excitations: 3701550 +Spin case147 Alpha: 2 Beta: 3 Number of excitations: 4280327 +Spin case148 Alpha: 3 Beta: 2 Number of excitations: 1358480 +Spin case149 Alpha: 3 Beta: 2 Number of excitations: 16288920 +Spin case150 Alpha: 4 Beta: 1 Number of excitations: 2462290 +Spin case151 Alpha: 4 Beta: 1 Number of excitations: 1851502 +Spin case152 Alpha: 5 Beta: 0 Number of excitations: 107020 +Spin case153 Alpha: 3 Beta: 2 Number of excitations: 2716480 +Spin case154 Alpha: 4 Beta: 1 Number of excitations: 1232286 + Number of 5 -fold excitations: 6016578096 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++ CC(6) - 1950GB/8-cores/time=0-23:50 (CANCELLED DUE TO TIME LIMIT) + +Memory requirements CCSDTQP /Mbyte/: + Minimal Optimal +Real*8: 15793.7368 15793.7368 +Integer: 57695.9523 +Total: 73489.6891 73489.6891 + +Stopping point: CCSDTQ(P) - During 3rd spin case in CCSDTQ(P) + +Expected spin cases +Spin case 1 Alpha: 2 Beta: 3 Number of excitations: 40352000 CPU[min]: 6005.370 Wall[min]: 1214.922 CPU/exc[s]: 0.009 Wall/exc[s]: 0.002 +Spin case 2 Alpha: 3 Beta: 2 Number of excitations: 121051632 CPU[min]: 6368.019 Wall[min]: 1267.693 CPU/exc[s]: 0.003 Wall/exc[s]: 0.0006 +Spin case 3 Alpha: 4 Beta: 1 Number of excitations: 29122080 +Spin case 4 Alpha: 5 Beta: 0 Number of excitations: 359528 +Spin case 5 Alpha: 2 Beta: 3 Number of excitations: 79151644 +Spin case 6 Alpha: 2 Beta: 3 Number of excitations: 125811668 +Spin case 7 Alpha: 3 Beta: 2 Number of excitations: 363105548 +Spin case 8 Alpha: 3 Beta: 2 Number of excitations: 246758304 +Spin case 9 Alpha: 4 Beta: 1 Number of excitations: 118714297 +Spin case 10 Alpha: 4 Beta: 1 Number of excitations: 29122815 +Spin case 11 Alpha: 5 Beta: 0 Number of excitations: 1870115 +Spin case 12 Alpha: 2 Beta: 3 Number of excitations: 37335792 +Spin case 13 Alpha: 2 Beta: 3 Number of excitations: 246790388 +Spin case 14 Alpha: 2 Beta: 3 Number of excitations: 125806980 +Spin case 15 Alpha: 3 Beta: 2 Number of excitations: 349137984 +Spin case 16 Alpha: 3 Beta: 2 Number of excitations: 740136540 +Spin case 17 Alpha: 3 Beta: 2 Number of excitations: 121051788 +Spin case 18 Alpha: 4 Beta: 1 Number of excitations: 174480514 +Spin case 19 Alpha: 4 Beta: 1 Number of excitations: 118713972 +Spin case 20 Alpha: 5 Beta: 0 Number of excitations: 3733106 +Spin case 21 Alpha: 2 Beta: 3 Number of excitations: 116408284 +Spin case 22 Alpha: 2 Beta: 3 Number of excitations: 246780064 +Spin case 23 Alpha: 2 Beta: 3 Number of excitations: 40350848 +Spin case 24 Alpha: 3 Beta: 2 Number of excitations: 107609216 +Spin case 25 Alpha: 3 Beta: 2 Number of excitations: 711661107 +Spin case 26 Alpha: 3 Beta: 2 Number of excitations: 363110800 +Spin case 27 Alpha: 4 Beta: 1 Number of excitations: 109665313 +Spin case 28 Alpha: 4 Beta: 1 Number of excitations: 174478305 +Spin case 29 Alpha: 5 Beta: 0 Number of excitations: 3586609 +Spin case 30 Alpha: 2 Beta: 3 Number of excitations: 116403856 +Spin case 31 Alpha: 2 Beta: 3 Number of excitations: 79145428 +Spin case 32 Alpha: 3 Beta: 2 Number of excitations: 219357384 +Spin case 33 Alpha: 3 Beta: 2 Number of excitations: 349143324 +Spin case 34 Alpha: 4 Beta: 1 Number of excitations: 24854282 +Spin case 35 Alpha: 4 Beta: 1 Number of excitations: 109664871 +Spin case 36 Alpha: 5 Beta: 0 Number of excitations: 1658566 +Spin case 37 Alpha: 2 Beta: 3 Number of excitations: 37334328 +Spin case 38 Alpha: 3 Beta: 2 Number of excitations: 107609452 +Spin case 39 Alpha: 4 Beta: 1 Number of excitations: 24854838 +Spin case 40 Alpha: 5 Beta: 0 Number of excitations: 294526 + Number of 5 -fold excitations: 6016578096 + +CCSDTQ CC Iterations /cctol=10/ + +Avg Wall per CC iteration[min]: 49.256 +Avg CPU per CC iteration[min]: 245.972 + +Iteration 1 CPU[min]: 355.956 Wall[min]: 84.684 +Iteration 2 CPU[min]: 603.282 Wall[min]: 134.305 +Iteration 3 CPU[min]: 851.301 Wall[min]: 182.731 +Iteration 4 CPU[min]: 1100.693 Wall[min]: 233.938 +Iteration 5 CPU[min]: 1352.177 Wall[min]: 284.169 +Iteration 6 CPU[min]: 1605.030 Wall[min]: 334.900 +Iteration 7 CPU[min]: 1859.287 Wall[min]: 386.454 +Iteration 8 CPU[min]: 2113.214 Wall[min]: 437.754 +Iteration 9 CPU[min]: 2367.956 Wall[min]: 488.828 +Iteration 10 CPU[min]: 2623.497 Wall[min]: 539.386 +Iteration 11 CPU[min]: 2880.108 Wall[min]: 590.207 +Iteration 12 CPU[min]: 3138.213 Wall[min]: 641.030 +Iteration 13 CPU[min]: 3396.466 Wall[min]: 691.489 +Iteration 14 CPU[min]: 3654.545 Wall[min]: 742.412 +Iteration 15 CPU[min]: 3915.924 Wall[min]: 794.868 +Iteration 16 CPU[min]: 4182.995 Wall[min]: 849.853 +Iteration 17 CPU[min]: 4445.329 Wall[min]: 902.674 +Iteration 18 CPU[min]: 4706.004 Wall[min]: 955.109 +Iteration 19 CPU[min]: 4970.906 Wall[min]: 1007.405 +Iteration 20 CPU[min]: 5235.842 Wall[min]: 1060.959 +Iteration 21 CPU[min]: 5501.417 Wall[min]: 1114.997 +Iteration 22 CPU[min]: 5767.345 Wall[min]: 1168.318 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++ CC(5) - 1950GB/12-cores/time=2-23:30 (Disk Quota Exceeded) + +Stopping point: CCSDTQP - After 1st CC iteration in CCSDTQP + +Iteration 1 CPU[min]: 7464.224 Wall[min]: 1264.206 +----------------------------------------------------------------------------------------- + +4. aCV5Z (PySCF-MRCC) - NodeLocalStorage + +CC(5) - 1950GB/12-cores/time=2-23:30 (Program Terminated with Signal Handler) + +Memory requirements CCSDTQP /Mbyte/: + Minimal Optimal +Real*8: 176931.9081 176931.9081 +Integer: 812869.8333 +Total: 989801.7414 989801.7414 + +Stopping point: CCSDTQ - After 2nd CC Iteration in CCSDTQ + +Iteration 1 CPU[min]: 3661.569 Wall[min]: 1150.429 +Iteration 2 CPU[min]: 6567.711 Wall[min]: 1659.655 + +Expected spin cases +Spin case 1 Alpha: 2 Beta: 3 Number of excitations: 555905000 +Spin case 2 Alpha: 3 Beta: 2 Number of excitations: 1667636776 +Spin case 3 Alpha: 4 Beta: 1 Number of excitations: 407522162 +Spin case 4 Alpha: 5 Beta: 0 Number of excitations: 5193414 +Spin case 5 Alpha: 2 Beta: 3 Number of excitations: 1099185218 +Spin case 6 Alpha: 2 Beta: 3 Number of excitations: 1706105240 +Spin case 7 Alpha: 3 Beta: 2 Number of excitations: 5002621544 +Spin case 8 Alpha: 3 Beta: 2 Number of excitations: 3373141590 +Spin case 9 Alpha: 4 Beta: 1 Number of excitations: 1648448312 +Spin case 10 Alpha: 4 Beta: 1 Number of excitations: 407523882 +Spin case 11 Alpha: 5 Beta: 0 Number of excitations: 26564590 +Spin case 12 Alpha: 2 Beta: 3 Number of excitations: 531062346 +Spin case 13 Alpha: 2 Beta: 3 Number of excitations: 3373485278 +Spin case 14 Alpha: 2 Beta: 3 Number of excitations: 1706085792 +Spin case 15 Alpha: 3 Beta: 2 Number of excitations: 4888914846 +Spin case 16 Alpha: 3 Beta: 2 Number of excitations: 10118688294 +Spin case 17 Alpha: 3 Beta: 2 Number of excitations: 1667640128 +Spin case 18 Alpha: 4 Beta: 1 Number of excitations: 2443748974 +Spin case 19 Alpha: 4 Beta: 1 Number of excitations: 1648443864 +Spin case 20 Alpha: 5 Beta: 0 Number of excitations: 53091466 +Spin case 21 Alpha: 2 Beta: 3 Number of excitations: 1629865654 +Spin case 22 Alpha: 2 Beta: 3 Number of excitations: 3373441504 +Spin case 23 Alpha: 2 Beta: 3 Number of excitations: 555896816 +Spin case 24 Alpha: 3 Beta: 2 Number of excitations: 1556480634 +Spin case 25 Alpha: 3 Beta: 2 Number of excitations: 9888683148 +Spin case 26 Alpha: 3 Beta: 2 Number of excitations: 5002647184 +Spin case 27 Alpha: 4 Beta: 1 Number of excitations: 1573918464 +Spin case 28 Alpha: 4 Beta: 1 Number of excitations: 2443736202 +Spin case 29 Alpha: 5 Beta: 0 Number of excitations: 51870314 +Spin case 30 Alpha: 2 Beta: 3 Number of excitations: 1629846028 +Spin case 31 Alpha: 2 Beta: 3 Number of excitations: 1099156844 +Spin case 32 Alpha: 3 Beta: 2 Number of excitations: 3148306041 +Spin case 33 Alpha: 3 Beta: 2 Number of excitations: 4888941228 +Spin case 34 Alpha: 4 Beta: 1 Number of excitations: 371514801 +Spin case 35 Alpha: 4 Beta: 1 Number of excitations: 1573913745 +Spin case 36 Alpha: 5 Beta: 0 Number of excitations: 24773733 +Spin case 37 Alpha: 2 Beta: 3 Number of excitations: 531054072 +Spin case 38 Alpha: 3 Beta: 2 Number of excitations: 1556483700 +Spin case 39 Alpha: 4 Beta: 1 Number of excitations: 371516427 +Spin case 40 Alpha: 5 Beta: 0 Number of excitations: 4623795 + Number of 5 -fold excitations: 83607679050 + +----------------------------------------------------------------------------------------- +5. aCV6Z (PySCF-MRCC) + ++ CC(5) - 975GB/4-cores/time=2-23:00 (Program Terminated OOM Killed) + +Stopping point: During The 1st Execution of xmrcc + Goldstone Memory Report: 25375514.4 MB ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++ CC(4) - 975GB/4-cores/time=0-2:50 (CANCELLED DUE TO TIME LIMIT) + +Memory requirements CCSDT(Q) /Mbyte/: + Minimal Optimal +Real*8: 10202.6625 21725.5423 +Integer: 959.5620 +Total: 11162.2245 22685.1043 + +Stopping point: CCSDT - During the 6th CC Iteration of CCSDT + +Iteration 1 CPU[min]: 29.402 Wall[min]: 18.186 +Iteration 2 CPU[min]: 47.409 Wall[min]: 26.596 +Iteration 3 CPU[min]: 66.232 Wall[min]: 34.830 +Iteration 4 CPU[min]: 85.282 Wall[min]: 43.503 +Iteration 5 CPU[min]: 104.246 Wall[min]: 51.931 +Iteration 6 CPU[min]: 123.273 Wall[min]: 60.397 + +Expected Spin cases +Spin case 1 Alpha: 1 Beta: 3 Number of excitations: 275519578 +Spin case 2 Alpha: 2 Beta: 2 Number of excitations: 2468398626 +Spin case 3 Alpha: 3 Beta: 1 Number of excitations: 1622241600 +Spin case 4 Alpha: 4 Beta: 0 Number of excitations: 66066478 + Number of 4 -fold excitations: 4432226282 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + ++ CC(4)(5) - 975GB/4-cores/time=2-23:00 (CANCELLED DUE TO TIME LIMIT) + +Memory requirements CCSDTQ(P) /Mbyte/: + Minimal Optimal +Real*8: 430216.3257 430216.3257 +Integer: 39952.8928 +Total: 470169.2185 470169.2185 + +Stopping point: CCSDTQ - During the 1st CC Iteration of CCSDTQ + +Expected Spin cases +Spin case 1 Alpha: 2 Beta: 3 Number of excitations: 61958933350 +Spin case 2 Alpha: 3 Beta: 2 Number of excitations: 184212687696 +Spin case 3 Alpha: 4 Beta: 1 Number of excitations: 45235821720 +Spin case 4 Alpha: 5 Beta: 0 Number of excitations: 587329008 + Number of 5 -fold excitations: 291994771774 + +----------------------------------------------------------------------------------------- + +6. aCV7Z (PySCF-MRCC) + ++ CC(4) - 1950GB/4-cores/time=6-23:00 (CANCELLED DUE TO TIME LIMIT) + +Memory requirements CCSDT(Q) /Mbyte/: + Minimal Optimal +Real*8: 95284.8098 209352.5262 +Integer: 5342.7277 +Total: 100627.5375 214695.2538 + +Stopping point: CCSDT(Q) - During the 2nd spin case of CCSDT(Q) + +Expected Spin cases +Spin case 1 Alpha: 1 Beta: 3 Number of excitations: 2741611336 CPU[min]: 30296.557 Wall[min]: 8402.601 CPU/exc[s]: 0.0007 Wall/exc[s]: 0.0002 +Spin case 2 Alpha: 2 Beta: 2 Number of excitations: 24610760337 +Spin case 3 Alpha: 3 Beta: 1 Number of excitations: 16276773388 +Spin case 4 Alpha: 4 Beta: 0 Number of excitations: 669499953 + Number of 4 -fold excitations: 44298645014 + + +CCSDT CC Iterations /cctol=6/ + +Avg Wall per CC iteration[min]: 86.54 +Avg CPU per CC iteration[min]: 198.94 + +Iteration 1 CPU[min]: 298.161 Wall[min]: 190.217 +Iteration 2 CPU[min]: 496.821 Wall[min]: 277.408 +Iteration 3 CPU[min]: 700.237 Wall[min]: 364.827 +Iteration 4 CPU[min]: 906.254 Wall[min]: 456.080 +Iteration 5 CPU[min]: 1107.120 Wall[min]: 543.846 +Iteration 6 CPU[min]: 1350.688 Wall[min]: 647.573 +Iteration 7 CPU[min]: 1594.286 Wall[min]: 750.940 +Iteration 8 CPU[min]: 1836.482 Wall[min]: 853.575 +Iteration 9 CPU[min]: 2041.295 Wall[min]: 945.907 +Iteration 10 CPU[min]: 2250.604 Wall[min]: 1037.861 +Iteration 11 CPU[min]: 2457.592 Wall[min]: 1129.307 +Iteration 12 CPU[min]: 2661.318 Wall[min]: 1219.141 +Iteration 13 CPU[min]: 2863.727 Wall[min]: 1306.566 +Iteration 14 CPU[min]: 3069.207 Wall[min]: 1394.818 +Iteration 15 CPU[min]: 3275.177 Wall[min]: 1486.371 +Iteration 16 CPU[min]: 3481.229 Wall[min]: 1574.847 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Restart (Core Test) + ++ CCSDTQ - 1950GB/8-cores/time=0-12:00 (CANCELLED DUE TO TIME LIMIT) + +Memory Reported by xmrcc CCSDTQ /Mbyte/: +Total(Minimal): 2114345.2954 Total(Optimal): 2114345.2954 +Total(Minimal): 826774.4480 Total(Optimal): 940183.0987 + +Stopping point: During the calculation of coupling coefficients of CCSDTQ (Didn't enter the CC Iteration cycle) + +===================================================================== + ++ CCSDTQ - 1950GB/10-cores/time=0-12:00 (CANCELLED DUE TO TIME LIMIT) + +Memory Reported by xmrcc CCSDTQ /Mbyte/: +Total(Minimal): 2489876.0329 Total(Optimal): 2489876.0329 + +Stopping point: During the 2nd Execution of xmrcc + +===================================================================== + ++ CCSDTQ - 1950GB/12-cores/time=0-12:00 (CANCELLED DUE TO TIME LIMIT) + +Memory Reported by xmrcc CCSDTQ /Mbyte/: +Total(Minimal): 2865406.7703 Total(Optimal): 2865406.7703 +Total(Minimal): 1015478.6737 Total(Optimal): 1128887.3245 + +Stopping point: During the calculation of coupling coefficients of CCSDTQ (Didn't enter the CC Iteration cycle) + +----------------------------------------------------------------------------------------- + +7. aCV8Z (PySCF-MRCC) + ++ CCSDT(Q) - 3900GB/4-cores/time=6-23:00 (CANCELLED DUE TO TIME LIMIT) + +Memory requirements CCSDT(Q) /Mbyte/: + Minimal Optimal +Real*8: 359940.7562 799732.0608 +Integer: 14706.3953 +Total: 374647.1515 814438.4561 + +Stopping point: CCSDT(Q) - During the 1st spin case of CCSDT(Q) + +CCSDT CC Iterations /cctol=6/ + +Avg Wall per CC iteration[min]: 366.358 +Avg CPU per CC iteration[min]: 1026.778 + +Iteration 1 CPU[min]: 1449.861 Wall[min]: 766.443 +Iteration 2 CPU[min]: 2528.814 Wall[min]: 1150.363 +Iteration 3 CPU[min]: 3618.989 Wall[min]: 1536.496 +Iteration 4 CPU[min]: 4718.057 Wall[min]: 1925.053 +Iteration 5 CPU[min]: 5806.064 Wall[min]: 2311.498 +Iteration 6 CPU[min]: 6909.738 Wall[min]: 2702.156 +Iteration 7 CPU[min]: 8014.698 Wall[min]: 3093.833 +Iteration 8 CPU[min]: 9117.447 Wall[min]: 3485.577 +Iteration 9 CPU[min]: 10208.989 Wall[min]: 3874.627 +Iteration 10 CPU[min]: 11283.108 Wall[min]: 4260.610 +Iteration 11 CPU[min]: 12374.733 Wall[min]: 4651.251 +Iteration 12 CPU[min]: 13459.650 Wall[min]: 5042.211 +Iteration 13 CPU[min]: 14565.215 Wall[min]: 5437.387 +Iteration 14 CPU[min]: 15677.947 Wall[min]: 5835.830 +Iteration 15 CPU[min]: 16786.496 Wall[min]: 6233.222 +Iteration 16 CPU[min]: 17878.310 Wall[min]: 6628.174 + +Expected spin cases +Spin case 1 Alpha: 1 Beta: 3 Number of excitations: 10598650568 +Spin case 2 Alpha: 2 Beta: 2 Number of excitations: 95211515587 +Spin case 3 Alpha: 3 Beta: 1 Number of excitations: 63115406532 +Spin case 4 Alpha: 4 Beta: 0 Number of excitations: 2605663098 + Number of 4 -fold excitations: 171531235785 +------------------------------------------------------------------------------------------- + + + diff --git a/O/table.pdf b/O/table.pdf new file mode 100644 index 0000000..585a574 Binary files /dev/null and b/O/table.pdf differ diff --git a/O/table.typ b/O/table.typ new file mode 100644 index 0000000..411e041 --- /dev/null +++ b/O/table.typ @@ -0,0 +1,39 @@ +#set text(size: 7pt) += Total Energies of O: +#align(center)[ +#table( + columns: (auto, auto, auto, auto, auto, auto, auto, auto), + stroke: (x: none, y: none), + row-gutter: 0.2em, + column-gutter: 3.5pt, + align: (left, center+horizon, center+horizon, center+horizon, center+horizon, center+horizon, center+horizon, center+horizon), + inset: 3pt, + table.hline(stroke: 1pt), + table.header( + [#box(height: 2em, [])], + [#box(height: 2em, [aug-cc-pCV2Z])], + [#box(height: 2em, [aug-cc-pCV3Z])], + [#box(height: 2em, [aug-cc-pCV4Z])], + [#box(height: 2em, [aug-cc-pCV5Z])], + [#box(height: 2em, [aug-cc-pCV6Z])], + [#box(height: 2em, [aug-cc-pCV7Z])], + [#box(height: 2em, [aug-cc-pCV8Z])], +), + table.hline(stroke: 1pt), + pad(top: 1em, [UHF]), pad(top: 1em, [*-74.796 718 39*]), pad(top: 1em, [*-74.813 095 62*]), pad(top: 1em, [*-74.817 689 84*]), pad(top: 1em, [*-74.818 844 59*]), pad(top: 1em, [*-74.818 949 07*]), pad(top: 1em, [*-74.818 977 27*]), pad(top: 1em, [*-74.818 979 42*]), + [CCSD], [*-74.963 321 71*], [*-75.031 648 81*], [*-75.051 321 99*], [*-75.057 488 48*], [*-75.059 306 76*], [*-75.060 624 40*], [*-75.061 137 72*], + [CCSD(T)], [*-74.964 542 90*], [*-75.033 790 78*], [*-75.053 445 10*], [*-75.058 937 45*], [*-75.062 712 94*], [*-75.058 428 31*], [*-75.059 453 98*], + [CCSDT], [*-74.966 288 38*], [*-75.036 045 75*], [*-75.056 006 46*], [*-75.062 252 43*], [*-75.064 106 43*], [*-75.065 384 95*], [*-75.065 908 30*], + [CCSDT(Q)/B], [*-74.966 471 22*], [*-75.036 202 47*], [*-75.056 183 09*], [*-75.062 441 19*], [*-75.064 264 13*], [--], [--], + [CCSDTQ], [*-74.966 441 22*], [*-75.036 195 56*], [*-75.056 173 82*], [#highlight[*-75.062 424 00*]], [--], [--], [--], + [CCSDTQ(P)/B], [*-74.966 446 07*], [*-75.036 198 54*], [*-75.056 176 92*], [--], [--], [--], [--], + [CCSDTQP], [*-74.966 445 87*], [*-75.036 198 60*], [--], [--], [--], [--], [--], + [CCSDTQP(H)/B], [*-74.966 445 91*], [#highlight[*-75.036 198 60*]], [--], [--], [--], [--], [--], + [CCSDTQPH], [*-74.966 445 91*], [--], [--], [--], [--], [--], [--], + [CCSDTQPH(S)/B], [*-74.966 445 91*], [--], [--], [--], [--], [--], [--], + [CCSDTQPHS], [*-74.966 445 92*], [--], [--], [--], [--], [--], [--], + [CCSDTQPHS(O)/B], [*-74.966 445 92*], [--], [--], [--], [--], [--], [--], + pad(bottom: 1em, [FCI = CCSDTQPHSO]), pad(bottom: 1em, [*-74.966 445 92*]),pad(bottom: 1em, [--]), pad(bottom: 1em, [--]), pad(bottom: 1em, [--]), pad(bottom: 1em, [--]), pad(bottom: 1em, [--]), pad(bottom: 1em, [--]), + table.hline(stroke: 1pt), +)] +